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Last update: 2025-11-06

Time Series

Title	Date	Abstract	Comment
PyDPF: A Python Package for Differentiable Particle Filtering	2025-11-04	Show State-space models (SSMs) are a widely used tool in time series analysis. In the complex systems that arise from real-world data, it is common to employ particle filtering (PF), an efficient Monte Carlo method for estimating the hidden state corresponding to a sequence of observations. Applying particle filtering requires specifying both the parametric form and the parameters of the system, which are often unknown and must be estimated. Gradient-based optimisation techniques cannot be applied directly to standard particle filters, as the filters themselves are not differentiable. However, several recently proposed methods modify the resampling step to make particle filtering differentiable. In this paper, we present an implementation of several such differentiable particle filters (DPFs) with a unified API built on the popular PyTorch framework. Our implementation makes these algorithms easily accessible to a broader research community and facilitates straightforward comparison between them. We validate our framework by reproducing experiments from several existing studies and demonstrate how DPFs can be applied to address several common challenges with state space modelling.	42 pa... 42 pages, 0 figures, under review at the Journal of Statistical Software, the python package can be found at https://pypi.org/project/pydpf/ , the full documentation at https://python-dpf.readthedocs.io/en/latest/#documentation-index , and the source code including experiments and replication material at https://github.com/John-JoB/pydpf
ABS: Enforcing Constraint Satisfaction On Generated Sequences Via Automata-Guided Beam Search	2025-11-04	Show Sequence generation and prediction form a cornerstone of modern machine learning, with applications spanning natural language processing, program synthesis, and time-series forecasting. These tasks are typically modeled in an autoregressive fashion, where each token is generated conditional on the preceding ones, and beam search is commonly used to balance exploration and fluency during decoding. While deep learning models and Large Language Models (LLMs) excel at capturing statistical patterns in this setting, they remain ill-equipped to guarantee compliance with formal constraints. In this paper, we introduce ABS: a general and model-agnostic inference-time algorithm that guarantees compliance with any constraint that can be compiled into a Deterministic Finite Automaton (DFA), without requiring retraining. ABS leverages the DFA to guide a constrained variant of beam search: at each decoding step, transitions leading to violations are masked, while remaining paths are dynamically re-ranked according to both the model's probabilities and the automaton's acceptance structure. We formally prove that the resulting sequences are guaranteed to satisfy the given constraints, and we empirically demonstrate that ABS also improves output quality. We validate our approach on three distinct tasks: constrained image-stream classification, controlled text generation, and text infilling. In all settings, ABS achieves perfect constraint satisfaction, while outperforming or matching state-of-the-art baselines on standard quality metrics and efficiency.
Virtual Target Trajectory Prediction for Stochastic Targets	2025-11-04	Show Trajectory prediction of aerial vehicles is a key requirement in applications ranging from missile guidance to UAV collision avoidance. While most prediction methods assume deterministic target motion, real-world targets often exhibit stochastic behaviors such as evasive maneuvers or random gliding patterns. This paper introduces a probabilistic framework based on Conditional Normalizing Flows (CNFs) to model and predict such stochastic dynamics directly from trajectory data. The learned model generates probability distributions of future target positions conditioned on initial states and dynamic parameters, enabling efficient sampling and exact density evaluation. To provide deterministic surrogates compatible with existing guidance and planning algorithms, sampled trajectories are clustered using a time series k-means approach, yielding a set of representative "virtual target" trajectories. The method is target-agnostic, computationally efficient, and requires only trajectory data for training, making it suitable as a drop-in replacement for deterministic predictors. Simulated scenarios with maneuvering and ballistic targets demonstrate that the proposed approach bridges the gap between deterministic assumptions and stochastic reality, advancing guidance and control algorithms for autonomous vehicles.	Manus... Manuscript accepted by Journal of Guidance, Control, and Dynamics
Agentic AI for Mobile Network RAN Management and Optimization	2025-11-04	Show Agentic AI represents a new paradigm for automating complex systems by using Large AI Models (LAMs) to provide human-level cognitive abilities with multimodal perception, planning, memory, and reasoning capabilities. This will lead to a new generation of AI systems that autonomously decompose goals, retain context over time, learn continuously, operate across tools and environments, and adapt dynamically. The complexity of 5G and upcoming 6G networks renders manual optimization ineffective, pointing to Agentic AI as a method for automating decisions in dynamic RAN environments. However, despite its rapid advances, there is no established framework outlining the foundational components and operational principles of Agentic AI systems nor a universally accepted definition. This paper contributes to ongoing research on Agentic AI in 5G and 6G networks by outlining its core concepts and then proposing a practical use case that applies Agentic principles to RAN optimization. We first introduce Agentic AI, tracing its evolution from classical agents and discussing the progress from workflows and simple AI agents to Agentic AI. Core design patterns-reflection, planning, tool use, and multi-agent collaboration-are then described to illustrate how intelligent behaviors are orchestrated. These theorical concepts are grounded in the context of mobile networks, with a focus on RAN management and optimization. A practical 5G RAN case study shows how time-series analytics and LAM-driven agents collaborate for KPI-based autonomous decision-making.
HAGI++: Head-Assisted Gaze Imputation and Generation	2025-11-04	Show Mobile eye tracking plays a vital role in capturing human visual attention across both real-world and extended reality (XR) environments, making it an essential tool for applications ranging from behavioural research to human-computer interaction. However, missing values due to blinks, pupil detection errors, or illumination changes pose significant challenges for further gaze data analysis. To address this challenge, we introduce HAGI++ - a multi-modal diffusion-based approach for gaze data imputation that, for the first time, uses the integrated head orientation sensors to exploit the inherent correlation between head and eye movements. HAGI++ employs a transformer-based diffusion model to learn cross-modal dependencies between eye and head representations and can be readily extended to incorporate additional body movements. Extensive evaluations on the large-scale Nymeria, Ego-Exo4D, and HOT3D datasets demonstrate that HAGI++ consistently outperforms conventional interpolation methods and deep learning-based time-series imputation baselines in gaze imputation. Furthermore, statistical analyses confirm that HAGI++ produces gaze velocity distributions that closely match actual human gaze behaviour, ensuring more realistic gaze imputations. Moreover, by incorporating wrist motion captured from commercial wearable devices, HAGI++ surpasses prior methods that rely on full-body motion capture in the extreme case of 100% missing gaze data (pure gaze generation). Our method paves the way for more complete and accurate eye gaze recordings in real-world settings and has significant potential for enhancing gaze-based analysis and interaction across various application domains.	Exten... Extended version of our UIST'25 paper "HAGI: Head-Assisted Gaze Imputation for Mobile Eye Trackers"
ReNF: Rethinking the Design Space of Neural Long-Term Time Series Forecasters	2025-11-04	Show Neural Forecasters (NFs) are a cornerstone of Long-term Time Series Forecasting (LTSF). However, progress has been hampered by an overemphasis on architectural complexity at the expense of fundamental forecasting principles. In this work, we return to first principles to redesign the LTSF paradigm. We begin by introducing a Multiple Neural Forecasting Theorem that provides a theoretical basis for our approach. We propose Boosted Direct Output (BDO), a novel forecasting strategy that synergistically combines the advantages of both Auto-Regressive (AR) and Direct Output (DO). In addition, we stabilize the learning process by smoothly tracking the model's parameters. Extensive experiments show that these principled improvements enable a simple MLP to achieve state-of-the-art performance, outperforming recent, complex models in nearly all cases, without any specific considerations in the area. Finally, we empirically verify our theorem, establishing a dynamic performance bound and identifying promising directions for future research. The code for review is available at: .
Human-Machine Ritual: Synergic Performance through Real-Time Motion Recognition	2025-11-04	Show We introduce a lightweight, real-time motion recognition system that enables synergic human-machine performance through wearable IMU sensor data, MiniRocket time-series classification, and responsive multimedia control. By mapping dancer-specific movement to sound through somatic memory and association, we propose an alternative approach to human-machine collaboration, one that preserves the expressive depth of the performing body while leveraging machine learning for attentive observation and responsiveness. We demonstrate that this human-centered design reliably supports high accuracy classification (<50 ms latency), offering a replicable framework to integrate dance-literate machines into creative, educational, and live performance contexts.	8 pag... 8 pages, 5 figures. Camera-ready manuscript for the Creative AI Track of NeurIPS 2025
WaveStitch: Flexible and Fast Conditional Time Series Generation with Diffusion Models	2025-11-04	Show Generating temporal data under conditions is crucial for forecasting, imputation, and generative tasks. Such data often has metadata and partially observed signals that jointly influence the generated values. However, existing methods face three key limitations: (1) they condition on either the metadata or observed values, but rarely both together; (2) they adopt either training-time approaches that fail to generalize to unseen scenarios, or inference-time approaches that ignore metadata; and (3) they suffer from trade-offs between generation speed and temporal coherence across time windows--choosing either slow but coherent autoregressive methods or fast but incoherent parallel ones. We propose WaveStitch, a novel diffusion-based method to overcome these hurdles through: (1) dual-sourced conditioning on both metadata and partially observed signals; (2) a hybrid training-inference architecture, incorporating metadata during training and observations at inference via gradient-based guidance; and (3) a novel pipeline-style paradigm that generates time windows in parallel while preserving coherence through an inference-time conditional loss and a stitching mechanism. Across diverse datasets, WaveStitch demonstrates adaptability to arbitrary patterns of observed signals, achieving 1.81x lower mean-squared-error compared to the state-of-the-art, and generates data up to 166.48x faster than autoregressive methods while maintaining coherence. Our code is available at: https://github.com/adis98/WaveStitch	Accep... Accepted at ACM SIGMOD 2026
Federated Quantum Kernel Learning for Anomaly Detection in Multivariate IoT Time-Series	2025-11-04	Show The rapid growth of industrial Internet of Things (IIoT) systems has created new challenges for anomaly detection in high-dimensional, multivariate time-series, where privacy, scalability, and communication efficiency are critical. Classical federated learning approaches mitigate privacy concerns by enabling decentralized training, but they often struggle with highly non-linear decision boundaries and imbalanced anomaly distributions. To address this gap, we propose a Federated Quantum Kernel Learning (FQKL) framework that integrates quantum feature maps with federated aggregation to enable distributed, privacy-preserving anomaly detection across heterogeneous IoT networks. In our design, quantum edge nodes locally compute compressed kernel statistics using parameterized quantum circuits and share only these summaries with a central server, which constructs a global Gram matrix and trains a decision function (e.g., Fed-QSVM). Experimental results on synthetic IIoT benchmarks demonstrate that FQKL achieves superior generalization in capturing complex temporal correlations compared to classical federated baselines, while significantly reducing communication overhead. This work highlights the promise of quantum kernels in federated settings, advancing the path toward scalable, robust, and quantum-enhanced intelligence for next-generation IoT infrastructures.
How Effective Are Time-Series Models for Precipitation Nowcasting? A Comprehensive Benchmark for GNSS-based Precipitation Nowcasting	2025-11-04	Show Precipitation Nowcasting, which aims to predict precipitation within the next 0 to 6 hours, is critical for disaster mitigation and real-time response planning. However, most time series forecasting benchmarks in meteorology are evaluated on variables with strong periodicity, such as temperature and humidity, which fail to reflect model capabilities in more complex and practically meteorology scenarios like precipitation nowcasting. To address this gap, we propose RainfallBench, a benchmark designed for precipitation nowcasting, a highly challenging and practically relevant task characterized by zero inflation, temporal decay, and non-stationarity, focusing on predicting precipitation within the next 0 to 6 hours. The dataset is derived from five years of meteorological observations, recorded at hourly intervals across six essential variables, and collected from more than 140 Global Navigation Satellite System (GNSS) stations globally. In particular, it incorporates precipitable water vapor (PWV), a crucial indicator of rainfall that is absent in other datasets. We further design specialized evaluation protocols to assess model performance on key meteorological challenges, including multi-scale prediction, multi-resolution forecasting, and extreme rainfall events, benchmarking 17 state-of-the-art models across six major architectures on RainfallBench. Additionally, to address the zero-inflation and temporal decay issues overlooked by existing models, we introduce Bi-Focus Precipitation Forecaster (BFPF), a plug-and-play module that incorporates domain-specific priors to enhance rainfall time series forecasting. Statistical analysis and ablation studies validate the comprehensiveness of our dataset as well as the superiority of our methodology.	13 pages,11 figures
End-to-End Probabilistic Framework for Learning with Hard Constraints	2025-11-04	Show We present ProbHardE2E, a probabilistic forecasting framework that incorporates hard operational/physical constraints, and provides uncertainty quantification. Our methodology uses a novel differentiable probabilistic projection layer (DPPL) that can be combined with a wide range of neural network architectures. DPPL allows the model to learn the system in an end-to-end manner, compared to other approaches where constraints are satisfied either through a post-processing step or at inference. ProbHardE2E optimizes a strictly proper scoring rule, without making any distributional assumptions on the target, which enables it to obtain robust distributional estimates (in contrast to existing approaches that generally optimize likelihood-based objectives, which are heavily biased by their distributional assumptions and model choices); and it can incorporate a range of non-linear constraints (increasing the power of modeling and flexibility). We apply ProbHardE2E in learning partial differential equations with uncertainty estimates and to probabilistic time-series forecasting, showcasing it as a broadly applicable general framework that connects these seemingly disparate domains.	45 pa... 45 pages, 5 figures, 10 tables
ProtoTSNet: Interpretable Multivariate Time Series Classification With Prototypical Parts	2025-11-04	Show Time series data is one of the most popular data modalities in critical domains such as industry and medicine. The demand for algorithms that not only exhibit high accuracy but also offer interpretability is crucial in such fields, as decisions made there bear significant consequences. In this paper, we present ProtoTSNet, a novel approach to interpretable classification of multivariate time series data, through substantial enhancements to the ProtoPNet architecture. Our method is tailored to overcome the unique challenges of time series analysis, including capturing dynamic patterns and handling varying feature significance. Central to our innovation is a modified convolutional encoder utilizing group convolutions, pre-trainable as part of an autoencoder and designed to preserve and quantify feature importance. We evaluated our model on 30 multivariate time series datasets from the UEA archive, comparing our approach with existing explainable methods as well as non-explainable baselines. Through comprehensive evaluation and ablation studies, we demonstrate that our approach achieves the best performance among ante-hoc explainable methods while maintaining competitive performance with non-explainable and post-hoc explainable approaches, providing interpretable results accessible to domain experts.	30 pages, 10 figures
DoFlow: Causal Generative Flows for Interventional and Counterfactual Time-Series Prediction	2025-11-04	Show Time-series forecasting increasingly demands not only accurate observational predictions but also causal forecasting under interventional and counterfactual queries in multivariate systems. We present DoFlow, a flow based generative model defined over a causal DAG that delivers coherent observational and interventional predictions, as well as counterfactuals through the natural encoding and decoding mechanism of continuous normalizing flows (CNFs). We also provide a supporting counterfactual recovery result under certain assumptions. Beyond forecasting, DoFlow provides explicit likelihoods of future trajectories, enabling principled anomaly detection. Experiments on synthetic datasets with various causal DAG and real world hydropower and cancer treatment time series show that DoFlow achieves accurate system-wide observational forecasting, enables causal forecasting over interventional and counterfactual queries, and effectively detects anomalies. This work contributes to the broader goal of unifying causal reasoning and generative modeling for complex dynamical systems.
Revisiting Multivariate Time Series Forecasting with Missing Values	2025-11-03	Show Missing values are common in real-world time series, and multivariate time series forecasting with missing values (MTSF-M) has become a crucial area of research for ensuring reliable predictions. To address the challenge of missing data, current approaches have developed an imputation-then-prediction framework that uses imputation modules to fill in missing values, followed by forecasting on the imputed data. However, this framework overlooks a critical issue: there is no ground truth for the missing values, making the imputation process susceptible to errors that can degrade prediction accuracy. In this paper, we conduct a systematic empirical study and reveal that imputation without direct supervision can corrupt the underlying data distribution and actively degrade prediction accuracy. To address this, we propose a paradigm shift that moves away from imputation and directly predicts from the partially observed time series. We introduce Consistency-Regularized Information Bottleneck (CRIB), a novel framework built on the Information Bottleneck principle. CRIB combines a unified-variate attention mechanism with a consistency regularization scheme to learn robust representations that filter out noise introduced by missing values while preserving essential predictive signals. Comprehensive experiments on four real-world datasets demonstrate the effectiveness of CRIB, which predicts accurately even under high missing rates. Our code is available in https://github.com/Muyiiiii/CRIB.
A Systematic Literature Review of Spatio-Temporal Graph Neural Network Models for Time Series Forecasting and Classification	2025-11-03	Show In recent years, spatio-temporal graph neural networks (GNNs) have attracted considerable interest in the field of time series analysis, due to their ability to capture, at once, dependencies among variables and across time points. The objective of this systematic literature review is hence to provide a comprehensive overview of the various modeling approaches and application domains of GNNs for time series classification and forecasting. A database search was conducted, and 366 papers were selected for a detailed examination of the current state-of-the-art in the field. This examination is intended to offer to the reader a comprehensive review of proposed models, links to related source code, available datasets, benchmark models, and fitting results. All this information is hoped to assist researchers in their studies. To the best of our knowledge, this is the first and broadest systematic literature review presenting a detailed comparison of results from current spatio-temporal GNN models applied to different domains. In its final part, this review discusses current limitations and challenges in the application of spatio-temporal GNNs, such as comparability, reproducibility, explainability, poor information capacity, and scalability. This paper is complemented by a GitHub repository at https://github.com/FlaGer99/SLR-Spatio-Temporal-GNN.git providing additional interactive tools to further explore the presented findings.
Toward Strategy Identification and Subtask Decomposition In Task Exploration	2025-11-03	Show This research builds on work in anticipatory human-machine interaction, a subfield of human-machine interaction where machines can facilitate advantageous interactions by anticipating a user's future state. The aim of this research is to further a machine's understanding of user knowledge, skill, and behavior in pursuit of implicit coordination. A task explorer pipeline was developed that uses clustering techniques, paired with factor analysis and string edit distance, to automatically identify key global and local strategies that are used to complete tasks. Global strategies identify generalized sets of actions used to complete tasks, while local strategies identify sequences that used those sets of actions in a similar composition. Additionally, meaningful subtasks of various lengths are identified within the tasks. The task explorer pipeline was able to automatically identify key strategies used to complete tasks and encode user runs with hierarchical subtask structures. In addition, a Task Explorer application was developed to easily review pipeline results. The task explorer pipeline can be easily modified to any action-based time-series data and the identified strategies and subtasks help to inform humans and machines on user knowledge, skill, and behavior.
Forging Time Series with Language: A Large Language Model Approach to Synthetic Data Generation	2025-11-03	Show SDForger is a flexible and efficient framework for generating high-quality multivariate time series using LLMs. Leveraging a compact data representation, SDForger provides synthetic time series generation from a few samples and low-computation fine-tuning of any autoregressive LLM. Specifically, the framework transforms univariate and multivariate signals into tabular embeddings, which are then encoded into text and used to fine-tune the LLM. At inference, new textual embeddings are sampled and decoded into synthetic time series that retain the original data's statistical properties and temporal dynamics. Across a diverse range of datasets, SDForger outperforms existing generative models in many scenarios, both in similarity-based evaluations and downstream forecasting tasks. By enabling textual conditioning in the generation process, SDForger paves the way for multimodal modeling and the streamlined integration of time series with textual information. The model is open-sourced at https://github.com/IBM/fms-dgt/tree/main/fms_dgt/public/databuilders/time_series.
Theoretical analysis of phase-rectified signal averaging (PRSA) algorithm	2025-11-03	Show Phase-rectified signal averaging (PRSA) is a widely used algorithm to analyze nonstationary biomedical time series. The method operates by identifying hinge points in the time series according to prescribed rules, extracting segments centered at these points (with overlap permitted), and then averaging the segments. The resulting output is intended to capture the underlying quasi-oscillatory pattern of the signal, which can subsequently serve as input for further scientific analysis. However, a theoretical analysis of PRSA is lacking. In this paper, we investigate PRSA under two settings. First, when the input consists of a superposition of two oscillatory components, $\cos(2\pi t)+A\cos(2\pi (\xi t+\phi))$, where $A&gt;0$, $\xi\in (0,1)$ and $\phi\in [0,1)$, we show that, asymptotically when the sample size $n\to \infty$, the PRSA output takes the form $A'\sin(2\pi t)+B'\sin(2\pi \xi t)$, where $A',B'\neq 0$. Second, when the input is a stationary Gaussian random process, we establish a central limit theorem: under mild regularity conditions, the averaged vector produced by PRSA converges in distribution to a Gaussian random vector as $n\to \infty$ with mean determined by the covariance structure of the random process. These results indicate that caution is warranted when interpreting PRSA outputs for scientific applications.
Defining Energy Indicators for Impact Identification on Aerospace Composites: A Physics-Informed Machine Learning Perspective	2025-11-03	Show Energy estimation is critical to impact identification on aerospace composites, where low-velocity impacts can induce internal damage that is undetectable at the surface. Current methodologies for energy prediction are often constrained by data sparsity, signal noise, complex feature interdependencies, non-linear dynamics, massive design spaces, and the ill-posed nature of the inverse problem. This study introduces a physics-informed framework that embeds domain knowledge into machine learning through a dedicated input space. The approach combines observational biases, which guide the design of physics-motivated features, with targeted feature selection to retain only the most informative indicators. Features are extracted from time, frequency, and time-frequency domains to capture complementary aspects of the structural response. A structured feature selection process integrating statistical significance, correlation filtering, dimensionality reduction, and noise robustness ensures physical relevance and interpretability. Exploratory data analysis further reveals domain-specific trends, yielding a reduced feature set that captures essential dynamic phenomena such as amplitude scaling, spectral redistribution, and transient signal behaviour. Together, these steps produce a compact set of energy-sensitive indicators with both statistical robustness and physical significance, resulting in impact energy predictions that remain interpretable and traceable to measurable structural responses. Using this optimised input space, a fully-connected neural network is trained and validated with experimental data from multiple impact scenarios, including pristine and damaged states. The resulting model demonstrates significantly improved impact energy prediction accuracy, reducing errors by a factor of three compared to conventional time-series techniques and purely data-driven models.
HIT-ROCKET: Hadamard-vector Inner-product Transformer for ROCKET	2025-11-03	Show Time series classification holds broad application value in communications, information countermeasures, finance, and medicine. However, state-of-the-art (SOTA) methods-including HIVE-COTE, Proximity Forest, and TS-CHIEF-exhibit high computational complexity, coupled with lengthy parameter tuning and training cycles. In contrast, lightweight solutions like ROCKET (Random Convolutional Kernel Transform) offer greater efficiency but leave substantial room for improvement in kernel selection and computational overhead. To address these challenges, we propose a feature extraction approach based on Hadamard convolutional transform, utilizing column or row vectors of Hadamard matrices as convolution kernels with extended lengths of varying sizes. This enhancement maintains full compatibility with existing methods (e.g., ROCKET) while leveraging kernel orthogonality to boost computational efficiency, robustness, and adaptability. Comprehensive experiments on multi-domain datasets-focusing on the UCR time series dataset-demonstrate SOTA performance: F1-score improved by at least 5% vs. ROCKET, with 50% shorter training time than miniROCKET (fastest ROCKET variant) under identical hyperparameters, enabling deployment on ultra-low-power embedded devices. All code is available on GitHub.
NeuroClean: A Generalized Machine-Learning Approach to Neural Time-Series Conditioning	2025-11-03	Show Electroencephalography (EEG) and local field potentials (LFP) are two widely used techniques to record electrical activity from the brain. These signals are used in both the clinical and research domains for multiple applications. However, most brain data recordings suffer from a myriad of artifacts and noise sources other than the brain itself. Thus, a major requirement for their use is proper and, given current volumes of data, a fully automatized conditioning. As a means to this end, here we introduce an unsupervised, multipurpose EEG/LFP preprocessing method, the NeuroClean pipeline. In addition to its completeness and reliability, NeuroClean is an unsupervised series of algorithms intended to mitigate reproducibility issues and biases caused by human intervention. The pipeline is designed as a five-step process, including the common bandpass and line noise filtering, and bad channel rejection. However, it incorporates an efficient independent component analysis with an automatic component rejection based on a clustering algorithm. This machine learning classifier is used to ensure that task-relevant information is preserved after each step of the cleaning process. We used several data sets to validate the pipeline. NeuroClean removed several common types of artifacts from the signal. Moreover, in the context of motor tasks of varying complexity, it yielded more than 97% accuracy (vs. a chance-level of 33.3%) in an optimized Multinomial Logistic Regression model after cleaning the data, compared to the raw data, which performed at 74% accuracy. These results show that NeuroClean is a promising pipeline and workflow that can be applied to future work and studies to achieve better generalization and performance on machine learning pipelines.
Adaptive Change Point Inference for High Dimensional Time Series with Temporal Dependence	2025-11-03	Show This paper investigates change point inference in high-dimensional time series. We begin by introducing a max-$L_2$-norm based test procedure, which demonstrates strong performance under dense alternatives. We then establish the asymptotic independence between our proposed statistic and the two max-$L_\infty$-based statistics introduced by Wang and Feng (2023). Building on this result, we develop an adaptive inference approach by applying the Cauchy combination method to integrate these tests. This combined procedure exhibits robust performance across varying levels of sparsity. Extensive simulation studies and real data analysis further confirm the superior effectiveness of our proposed methods in the high-dimensional setting.
50 Years of Water Body Monitoring: The Case of Qaraaoun Reservoir, Lebanon	2025-11-03	Show The sustainable management of the Qaraaoun Reservoir, the largest surface water body in Lebanon located in the Bekaa Plain, depends on reliable monitoring of its storage volume despite frequent sensor malfunctions and limited maintenance capacity. This study introduces a sensor-free approach that integrates open-source satellite imagery, advanced water-extent segmentation, and machine learning to estimate the reservoir's surface area and, subsequently, its volume in near real time. Sentinel-2 and Landsat 1-9 images are processed, where surface water is delineated using a newly proposed water segmentation index. A machine learning model based on Support Vector Regression (SVR) is trained on a curated dataset that includes water surface area, water level, and water volume derived from a reservoir bathymetric survey. The model is then able to estimate the water body's volume solely from the extracted water surface, without the need for any ground-based measurements. Water segmentation using the proposed index aligns with ground truth for over 95% of the shoreline. Hyperparameter tuning with GridSearchCV yields an optimized SVR performance, with an error below 1.5% of the full reservoir capacity and coefficients of determination exceeding 0.98. These results demonstrate the method's robustness and cost-effectiveness, offering a practical solution for continuous, sensor-independent monitoring of reservoir storage. The proposed methodology is applicable to other water bodies and generates over five decades of time-series data, offering valuable insights into climate change and environmental dynamics, with an emphasis on capturing temporal trends rather than exact water volume measurements.
Adversarial Spatio-Temporal Attention Networks for Epileptic Seizure Forecasting	2025-11-03	Show Forecasting epileptic seizures from multivariate EEG signals represents a critical challenge in healthcare time series prediction, requiring high sensitivity, low false alarm rates, and subject-specific adaptability. We present STAN, an Adversarial Spatio-Temporal Attention Network that jointly models spatial brain connectivity and temporal neural dynamics through cascaded attention blocks with alternating spatial and temporal modules. Unlike existing approaches that assume fixed preictal durations or separately process spatial and temporal features, STAN captures bidirectional dependencies between spatial and temporal patterns through a unified cascaded architecture. Adversarial training with gradient penalty enables robust discrimination between interictal and preictal states learned from clearly defined 15-minute preictal windows. Continuous 90-minute pre-seizure monitoring reveals that the learned spatio-temporal attention patterns enable early detection: reliable alarms trigger at subject-specific times (typically 15-45 minutes before onset), reflecting the model's capacity to capture subtle preictal dynamics without requiring individualized training. Experiments on two benchmark EEG datasets (CHB-MIT scalp: 8 subjects, 46 events; MSSM intracranial: 4 subjects, 14 events) demonstrate state-of-the-art performance: 96.6% sensitivity with 0.011 false detections per hour and 94.2% sensitivity with 0.063 false detections per hour, respectively, while maintaining computational efficiency (2.3M parameters, 45 ms latency, 180 MB memory) for real-time edge deployment. Beyond epilepsy, the proposed framework provides a general paradigm for spatio-temporal forecasting in healthcare and other time series domains where individual heterogeneity and interpretability are crucial.
Hi-WaveTST: A Hybrid High-Frequency Wavelet-Transformer for Time-Series Classification	2025-11-03	Show Transformers have become state-of-the-art (SOTA) for time-series classification, with models like PatchTST demonstrating exceptional performance. These models rely on patching the time series and learning relationships between raw temporal data blocks. We argue that this approach is blind to critical, non-obvious high-frequency information that is complementary to the temporal dynamics. In this letter, we propose Hi-WaveTST, a novel Hybrid architecture that augments the original temporal patch with a learnable, High-Frequency wavelet feature stream. Our wavelet stream uses a deep Wavelet Packet Decomposition (WPD) on each patch and extracts features using a learnable Generalized Mean (GeM) pooling layer. On the UCI-HAR benchmark dataset, our hybrid model achieves a mean accuracy of 93.38 percent plus-minus 0.0043, significantly outperforming the SOTA PatchTST baseline (92.59 percent plus-minus 0.0039). A comprehensive ablation study proves that every component of our design-the hybrid architecture, the deep high-frequency wavelet decomposition, and the learnable GeM pooling-is essential for this state-of-the-art performance.
An Interdisciplinary and Cross-Task Review on Missing Data Imputation	2025-11-03	Show Missing data is a fundamental challenge in data science, significantly hindering analysis and decision-making across a wide range of disciplines, including healthcare, bioinformatics, social science, e-commerce, and industrial monitoring. Despite decades of research and numerous imputation methods, the literature remains fragmented across fields, creating a critical need for a comprehensive synthesis that connects statistical foundations with modern machine learning advances. This work systematically reviews core concepts-including missingness mechanisms, single versus multiple imputation, and different imputation goals-and examines problem characteristics across various domains. It provides a thorough categorization of imputation methods, spanning classical techniques (e.g., regression, the EM algorithm) to modern approaches like low-rank and high-rank matrix completion, deep learning models (autoencoders, GANs, diffusion models, graph neural networks), and large language models. Special attention is given to methods for complex data types, such as tensors, time series, streaming data, graph-structured data, categorical data, and multimodal data. Beyond methodology, we investigate the crucial integration of imputation with downstream tasks like classification, clustering, and anomaly detection, examining both sequential pipelines and joint optimization frameworks. The review also assesses theoretical guarantees, benchmarking resources, and evaluation metrics. Finally, we identify critical challenges and future directions, emphasizing model selection and hyperparameter optimization, the growing importance of privacy-preserving imputation via federated learning, and the pursuit of generalizable models that can adapt across domains and data types, thereby outlining a roadmap for future research.
OneCast: Structured Decomposition and Modular Generation for Cross-Domain Time Series Forecasting	2025-11-03	Show Cross-domain time series forecasting is a valuable task in various web applications. Despite its rapid advancement, achieving effective generalization across heterogeneous time series data remains a significant challenge. Existing methods have made progress by extending single-domain models, yet often fall short when facing domain-specific trend shifts and inconsistent periodic patterns. We argue that a key limitation lies in treating temporal series as undifferentiated sequence, without explicitly decoupling their inherent structural components. To address this, we propose OneCast, a structured and modular forecasting framework that decomposes time series into seasonal and trend components, each modeled through tailored generative pathways. Specifically, the seasonal component is captured by a lightweight projection module that reconstructs periodic patterns via interpretable basis functions. In parallel, the trend component is encoded into discrete tokens at segment level via a semantic-aware tokenizer, and subsequently inferred through a masked discrete diffusion mechanism. The outputs from both branches are combined to produce a final forecast that captures seasonal patterns while tracking domain-specific trends. Extensive experiments across eight domains demonstrate that OneCast mostly outperforms state-of-the-art baselines.
DEEP: A Discourse Evolution Engine for Predictions about Social Movements	2025-11-03	Show Numerous social movements (SMs) around the world help support the UN's Sustainable Development Goals (SDGs). Understanding how key events shape SMs is key to the achievement of the SDGs. We have developed SMART (Social Media Analysis & Reasoning Tool) to track social movements related to the SDGs. SMART was designed by a multidisciplinary team of AI researchers, journalists, communications scholars and legal experts. This paper describes SMART's transformer-based multivariate time series Discourse Evolution Engine for Predictions about Social Movements (DEEP) to predict the volume of future articles/posts and the emotions expressed. DEEP outputs probabilistic forecasts with uncertainty estimates, providing critical support for editorial planning and strategic decision-making. We evaluate DEEP with a case study of the #MeToo movement by creating a novel longitudinal dataset (433K Reddit posts and 121K news articles) from September 2024 to June 2025 that will be publicly released for research purposes upon publication of this paper.	Accep... Accepted for publication at IAAI 2026. The final version will be available in the AAAI proceedings
TSVer: A Benchmark for Fact Verification Against Time-Series Evidence	2025-11-02	Show Reasoning over temporal and numerical data, such as time series, is a crucial aspect of fact-checking. While many systems have recently been developed to handle this form of evidence, their evaluation remains limited by existing datasets, which often lack structured evidence, provide insufficient justifications for verdicts, or rely on synthetic claims. In this paper, we introduce TSVer, a new benchmark dataset for fact verification focusing on temporal and numerical reasoning with time-series evidence. TSVer contains 287 real-world claims sourced from 38 fact-checking organizations and a curated database of 400 time series covering diverse domains. Each claim is annotated with time frames across all pertinent time series, along with a verdict and justifications reflecting how the evidence is used to reach the verdict. Using an LLM-assisted multi-step annotation process, we improve the quality of our annotations and achieve an inter-annotator agreement of kappa=0.745 on verdicts. We also develop a baseline for verifying claims against time-series evidence and show that even the state-of-the-art reasoning models like Gemini-2.5-Pro are challenged by time series, achieving a 63.37 accuracy score on verdicts and an Ev2R score of 48.63 on verdict justifications.	Accep... Accepted to EMNLP 2025
A Survey of Reasoning and Agentic Systems in Time Series with Large Language Models	2025-11-02	Show Time series reasoning treats time as a first-class axis and incorporates intermediate evidence directly into the answer. This survey defines the problem and organizes the literature by reasoning topology with three families: direct reasoning in one step, linear chain reasoning with explicit intermediates, and branch-structured reasoning that explores, revises, and aggregates. The topology is crossed with the main objectives of the field, including traditional time series analysis, explanation and understanding, causal inference and decision making, and time series generation, while a compact tag set spans these axes and captures decomposition and verification, ensembling, tool use, knowledge access, multimodality, agent loops, and LLM alignment regimes. Methods and systems are reviewed across domains, showing what each topology enables and where it breaks down in faithfulness or robustness, along with curated datasets, benchmarks, and resources that support study and deployment (https://github.com/blacksnail789521/Time-Series-Reasoning-Survey). Evaluation practices that keep evidence visible and temporally aligned are highlighted, and guidance is distilled on matching topology to uncertainty, grounding with observable artifacts, planning for shift and streaming, and treating cost and latency as design budgets. We emphasize that reasoning structures must balance capacity for grounding and self-correction against computational cost and reproducibility, while future progress will likely depend on benchmarks that tie reasoning quality to utility and on closed-loop testbeds that trade off cost and risk under shift-aware, streaming, and long-horizon settings. Taken together, these directions mark a shift from narrow accuracy toward reliability at scale, enabling systems that not only analyze but also understand, explain, and act on dynamic worlds with traceable evidence and credible outcomes.	This ... This paper is currently under review
A Bayesian Dirichlet Auto-Regressive Conditional Heteroskedasticity Model for Forecasting Currency Shares	2025-11-02	Show We analyze daily Airbnb service-fee shares across eleven settlement currencies, a compositional series that shows bursts of volatility after shocks such as the COVID-19 pandemic. Standard Dirichlet time series models assume constant precision and therefore miss these episodes. We introduce B-DARMA-DARCH, a Bayesian Dirichlet autoregressive moving average model with a Dirichlet ARCH component, which lets the precision parameter follow an ARMA recursion. The specification preserves the Dirichlet likelihood so forecasts remain valid compositions while capturing clustered volatility. Simulations and out-of-sample tests show that B-DARMA-DARCH lowers forecast error and improves interval calibration relative to Dirichlet ARMA and log-ratio VARMA benchmarks, providing a concise framework for settings where both the level and the volatility of proportions matter.
SliceVision-F2I: A Synthetic Feature-to-Image Dataset for Visual Pattern Representation on Network Slices	2025-11-02	Show The emergence of 5G and 6G networks has established network slicing as a significant part of future service-oriented architectures, demanding refined identification methods supported by robust datasets. The article presents SliceVision-F2I, a dataset of synthetic samples for studying feature visualization in network slicing for next-generation networking systems. The dataset transforms multivariate Key Performance Indicator (KPI) vectors into visual representations through four distinct encoding methods: physically inspired mappings, Perlin noise, neural wallpapering, and fractal branching. For each encoding method, 30,000 samples are generated, each comprising a raw KPI vector and a corresponding RGB image at low-resolution pixels. The dataset simulates realistic and noisy network conditions to reflect operational uncertainties and measurement imperfections. SliceVision-F2I is suitable for tasks involving visual learning, network state classification, anomaly detection, and benchmarking of image-based machine learning techniques applied to network data. The dataset is publicly available and can be reused in various research contexts, including multivariate time series analysis, synthetic data generation, and feature-to-image transformations.
TiRex: Zero-Shot Forecasting Across Long and Short Horizons with Enhanced In-Context Learning	2025-11-02	Show In-context learning, the ability of large language models to perform tasks using only examples provided in the prompt, has recently been adapted for time series forecasting. This paradigm enables zero-shot prediction, where past values serve as context for forecasting future values, making powerful forecasting tools accessible to non-experts and increasing the performance when training data are scarce. Most existing zero-shot forecasting approaches rely on transformer architectures, which, despite their success in language, often fall short of expectations in time series forecasting, where recurrent models like LSTMs frequently have the edge. Conversely, while LSTMs are well-suited for time series modeling due to their state-tracking capabilities, they lack strong in-context learning abilities. We introduce TiRex that closes this gap by leveraging xLSTM, an enhanced LSTM with competitive in-context learning skills. Unlike transformers, state-space models, or parallelizable RNNs such as RWKV, TiRex retains state-tracking, a critical property for long-horizon forecasting. To further facilitate its state-tracking ability, we propose a training-time masking strategy called CPM. TiRex sets a new state of the art in zero-shot time series forecasting on the HuggingFace benchmarks GiftEval and Chronos-ZS, outperforming significantly larger models including TabPFN-TS (Prior Labs), Chronos Bolt (Amazon), TimesFM (Google), and Moirai (Salesforce) across both short- and long-term forecasts.	prese... presented at NeurIPS 2025
Hydra: Dual Exponentiated Memory for Multivariate Time Series Analysis	2025-11-02	Show In recent years, effectively modeling multivariate time series has gained significant popularity, mainly due to its wide range of applications, ranging from healthcare to financial markets and energy management. Transformers, MLPs, and linear models as the de facto backbones of modern time series models have shown promising results in single-variant and/or short-term forecasting. These models, however: (1) are permutation equivariant and so lack temporal inductive bias, being less expressive to capture the temporal dynamics; (2) are naturally designed for univariate setup, missing the inter-dependencies of temporal and variate dimensions; and/or (3) are inefficient for Long-term time series modeling. To overcome training and inference efficiency as well as the lack of temporal inductive bias, recently, linear Recurrent Neural Networks (RNNs) have gained attention as an alternative to Transformer-based models. These models, however, are inherently limited to a single sequence, missing inter-variate dependencies, and can propagate errors due to their additive nature. In this paper, we present Hydra, a by-design two-headed meta in-context memory module that learns how to memorize patterns at test time by prioritizing time series patterns that are more informative about the data. Hydra uses a 2-dimensional recurrence across both time and variate at each step, which is more powerful than mixing methods. Although the 2-dimensional nature of the model makes its training recurrent and non-parallelizable, we present a new 2D-chunk-wise training algorithm that approximates the actual recurrence with $\times 10$ efficiency improvement, while maintaining the effectiveness. Our experimental results on a diverse set of tasks and datasets, including time series forecasting, classification, and anomaly detection show the superior performance of Hydra compared to state-of-the-art baselines.
Identifying Slug Formation in Oil Well Pipelines: A Use Case from Industrial Analytics	2025-11-02	Show Slug formation in oil and gas pipelines poses significant challenges to operational safety and efficiency, yet existing detection approaches are often offline, require domain expertise, and lack real-time interpretability. We present an interactive application that enables end-to-end data-driven slug detection through a compact and user-friendly interface. The system integrates data exploration and labeling, configurable model training and evaluation with multiple classifiers, visualization of classification results with time-series overlays, and a real-time inference module that generates persistence-based alerts when slug events are detected. The demo supports seamless workflows from labeled CSV uploads to live inference on unseen datasets, making it lightweight, portable, and easily deployable. By combining domain-relevant analytics with novel UI/UX features such as snapshot persistence, visual labeling, and real-time alerting, our tool adds significant dissemination value as both a research prototype and a practical industrial application. The demo showcases how interactive human-in-the-loop ML systems can bridge the gap between data science methods and real-world decision-making in critical process industries, with broader applicability to time-series fault diagnosis tasks beyond oil and gas.	This ... This paper ID 254 has been accepted for presentation in the Demonstration Track of the 13th ACM IKDD CODS Conference on Data Science CODS 2025, IISER Pune, India, from December 17 to 20, 2025
Enhancing Sequential Model Performance with Squared Sigmoid TanH (SST) Activation Under Data Constraints	2025-11-02	Show Activation functions enable neural networks to learn complex representations by introducing non-linearities. While feedforward models commonly use rectified linear units, sequential models like recurrent neural networks, long short-term memory (LSTMs) and gated recurrent units (GRUs) still rely on Sigmoid and TanH activation functions. However, these classical activation functions often struggle to model sparse patterns when trained on small sequential datasets to effectively capture temporal dependencies. To address this limitation, we propose squared Sigmoid TanH (SST) activation specifically tailored to enhance the learning capability of sequential models under data constraints. SST applies mathematical squaring to amplify differences between strong and weak activations as signals propagate over time, facilitating improved gradient flow and information filtering. We evaluate SST-powered LSTMs and GRUs for diverse applications, such as sign language recognition, regression, and time-series classification tasks, where the dataset is limited. Our experiments demonstrate that SST models consistently outperform RNN-based models with baseline activations, exhibiting improved test accuracy.	10 pages,9 figures
SST: Multi-Scale Hybrid Mamba-Transformer Experts for Time Series Forecasting	2025-11-02	Show Time series forecasting has made significant advances, including with Transformer-based models. The attention mechanism in Transformer effectively captures temporal dependencies by attending to all past inputs simultaneously. However, its quadratic complexity with respect to sequence length limits the scalability for long-range modeling. Recent state space models (SSMs) such as Mamba offer a promising alternative by achieving linear complexity without attention. Yet, Mamba compresses historical information into a fixed-size latent state, potentially causing information loss and limiting representational effectiveness. This raises a key research question: Can we design a hybrid Mamba-Transformer architecture that is both effective and efficient for time series forecasting? To address it, we adapt a hybrid Mamba-Transformer architecture Mambaformer, originally proposed for language modeling, to the time series domain. Preliminary experiments reveal that naively stacking Mamba and Transformer layers in Mambaformer is suboptimal for time series forecasting, due to an information interference problem. To mitigate this issue, we introduce a new time series decomposition strategy that separates time series into long-range patterns and short-range variations. Then we show that Mamba excels at capturing long-term structures, while Transformer is more effective at modeling short-term dynamics. Building on this insight, we propose State Space Transformer (SST), a multi-scale hybrid model with expert modules: a Mamba expert for long-range patterns and a Transformer expert for short-term variations. SST also employs a multi-scale patching mechanism to adaptively adjust time series resolution: low resolution for long-term patterns and high resolution for short-term variations. Experiments show that SST obtains SOTA performance with linear scalability. The code is at https://github.com/XiongxiaoXu/SST.	CIKM 2025
Effective Series Decomposition and Components Learning for Time Series Generation	2025-11-02	Show Time series generation focuses on modeling the underlying data distribution and resampling to produce authentic time series data. Key components, such as trend and seasonality, drive temporal fluctuations, yet many existing approaches fail to employ interpretative decomposition methods, limiting their ability to synthesize meaningful trend and seasonal patterns. To address this gap, we introduce Seasonal-Trend Diffusion (STDiffusion), a novel framework for multivariate time series generation that integrates diffusion probabilistic models with advanced learnable series decomposition techniques, enhancing the interpretability of the generation process. Our approach separates the trend and seasonal learning into distinct blocks: a Multi-Layer Perceptron (MLP) structure captures the trend, while adaptive wavelet distillation facilitates effective multi-resolution learning of seasonal components. This decomposition improves the interpretability of the model on multiple scales. In addition, we designed a comprehensive correction mechanism aimed at ensuring that the generated components exhibit a high degree of internal consistency and preserve meaningful interrelationships with one another. Our empirical studies on eight real-world datasets demonstrate that STDiffusion achieves state-of-the-art performance in time series generation tasks. Furthermore, we extend the model's application to multi-window long-sequence time series generation, which delivered reliable results and highlighted its robustness and versatility.	Accep... Accepted at IEEE International Conference on Data Mining (ICDM 2025). Camera-ready version to appear
Privacy-Aware Time Series Synthesis via Public Knowledge Distillation	2025-11-01	Show Sharing sensitive time series data in domains such as finance, healthcare, and energy consumption, such as patient records or investment accounts, is often restricted due to privacy concerns. Privacy-aware synthetic time series generation addresses this challenge by enforcing noise during training, inherently introducing a trade-off between privacy and utility. In many cases, sensitive sequences is correlated with publicly available, non-sensitive contextual metadata (e.g., household electricity consumption may be influenced by weather conditions and electricity prices). However, existing privacy-aware data generation methods often overlook this opportunity, resulting in suboptimal privacy-utility trade-offs. In this paper, we present Pub2Priv, a novel framework for generating private time series data by leveraging heterogeneous public knowledge. Our model employs a self-attention mechanism to encode public data into temporal and feature embeddings, which serve as conditional inputs for a diffusion model to generate synthetic private sequences. Additionally, we introduce a practical metric to assess privacy by evaluating the identifiability of the synthetic data. Experimental results show that Pub2Priv consistently outperforms state-of-the-art benchmarks in improving the privacy-utility trade-off across finance, energy, and commodity trading domains.	Publi... Published on Transactions on Machine Learning Research (TMLR)
Synthetic Data Generation with Lorenzetti for Time Series Anomaly Detection in High-Energy Physics Calorimeters	2025-11-01	Show Anomaly detection in multivariate time series is crucial to ensure the quality of data coming from a physics experiment. Accurately identifying the moments when unexpected errors or defects occur is essential, yet challenging due to scarce labels, unknown anomaly types, and complex correlations across dimensions. To address the scarcity and unreliability of labelled data, we use the Lorenzetti Simulator to generate synthetic events with injected calorimeter anomalies. We then assess the sensitivity of several time series anomaly detection methods, including transformer-based and other deep learning models. The approach employed here is generic and applicable to different detector designs and defects.	4 pag... 4 pages, 2 figures, Submission to SciPost proceedings for EuCAIFCon 2025
An LRD spectral test for irregularly discretely observed contaminated functional time series in manifolds	2025-11-01	Show A statistical hypothesis test for long range dependence (LRD) in functional time series in manifolds has been formulated in Ruiz-Medina and Crujeiras (2025) in the spectral domain for fully observed functional data. The asymptotic Gaussian distribution of the proposed test statistics, based on the weighted periodogram operator, under the null hypothesis, and the consistency of the test have been derived. In this paper, we analyze the asymptotic properties of this spectral LRD testing procedure, when functional data are contaminated, and discretely observed through random uniform spatial sampling.
Exploring Kolmogorov-Arnold Networks for Interpretable Time Series Classification	2025-11-01	Show Time series classification is a relevant step supporting decision-making processes in various domains, and deep neural models have shown promising performance in this respect. Despite significant advancements in deep learning, the theoretical understanding of how and why complex architectures function remains limited, prompting the need for more interpretable models. Recently, the Kolmogorov-Arnold Networks (KANs) have been proposed as a more interpretable alternative to deep learning. While KAN-related research is significantly rising, to date, the study of KAN architectures for time series classification has been limited. In this paper, we aim to conduct a comprehensive and robust exploration of the KAN architecture for time series classification utilising 117 datasets from UCR benchmark archive, from multiple different domains. More specifically, we investigate a) the transferability of reference architectures designed for regression to classification tasks, b) identifying the hyperparameter and implementation configurations for an architecture that best generalizes across 117 datasets, c) the associated complexity trade-offs and d) evaluate KANs interpretability. Our results demonstrate that (1) the Efficient KAN outperforms MLPs in both performance and training times, showcasing its suitability for classification tasks. (2) Efficient KAN exhibits greater stability than the original KAN across grid sizes, depths, and layer configurations, especially when lower learning rates are employed. (3) KAN achieves competitive accuracy compared to state-of-the-art models such as HIVE-COTE2 and InceptionTime, while maintaining smaller architectures and faster training times, highlighting its favorable balance of performance and transparency. (4) The interpretability of the KAN model, as confirmed by SHAP analysis, reinforces its capacity for transparent decision-making.
DeltaLag: Learning Dynamic Lead-Lag Patterns in Financial Markets	2025-11-01	Show The lead-lag effect, where the price movement of one asset systematically precedes that of another, has been widely observed in financial markets and conveys valuable predictive signals for trading. However, traditional lead-lag detection methods are limited by their reliance on statistical analysis methods and by the assumption of persistent lead-lag patterns, which are often invalid in dynamic market conditions. In this paper, we propose \textbf{DeltaLag}, the first end-to-end deep learning method that discovers and exploits dynamic lead-lag structures with pair-specific lag values in financial markets for portfolio construction. Specifically, DeltaLag employs a sparsified cross-attention mechanism to identify relevant lead-lag pairs. These lead-lag signals are then leveraged to extract lag-aligned raw features from the leading stocks for predicting the lagger stock's future return. Empirical evaluations show that DeltaLag substantially outperforms both fixed-lag and self-lead-lag baselines. In addition, its adaptive mechanism for identifying lead-lag relationships consistently surpasses precomputed lead-lag graphs based on statistical methods. Furthermore, DeltaLag outperforms a wide range of temporal and spatio-temporal deep learning models designed for stock prediction or time series forecasting, offering both better trading performance and enhanced interpretability.
A systematic evaluation of uncertainty quantification techniques in deep learning: a case study in photoplethysmography signal analysis	2025-10-31	Show In principle, deep learning models trained on medical time-series, including wearable photoplethysmography (PPG) sensor data, can provide a means to continuously monitor physiological parameters outside of clinical settings. However, there is considerable risk of poor performance when deployed in practical measurement scenarios leading to negative patient outcomes. Reliable uncertainties accompanying predictions can provide guidance to clinicians in their interpretation of the trustworthiness of model outputs. It is therefore of interest to compare the effectiveness of different approaches. Here we implement an unprecedented set of eight uncertainty quantification (UQ) techniques to models trained on two clinically relevant prediction tasks: Atrial Fibrillation (AF) detection (classification), and two variants of blood pressure regression. We formulate a comprehensive evaluation procedure to enable a rigorous comparison of these approaches. We observe a complex picture of uncertainty reliability across the different techniques, where the most optimal for a given task depends on the chosen expression of uncertainty, evaluation metric, and scale of reliability assessed. We find that assessing local calibration and adaptivity provides practically relevant insights about model behaviour that otherwise cannot be acquired using more commonly implemented global reliability metrics. We emphasise that criteria for evaluating UQ techniques should cater to the model's practical use case, where the use of a small number of measurements per patient places a premium on achieving small-scale reliability for the chosen expression of uncertainty, while preserving as much predictive performance as possible.
X-TRACK: Physics-Aware xLSTM for Realistic Vehicle Trajectory Prediction	2025-10-31	Show Recent advancements in Recurrent Neural Network (RNN) architectures, particularly the Extended Long Short Term Memory (xLSTM), have addressed the limitations of traditional Long Short Term Memory (LSTM) networks by introducing exponential gating and enhanced memory structures. These improvements make xLSTM suitable for time-series prediction tasks as they exhibit the ability to model long-term temporal dependencies better than LSTMs. Despite their potential, these xLSTM-based models remain largely unexplored in the context of vehicle trajectory prediction. Therefore, this paper introduces a novel xLSTM-based vehicle trajectory prediction framework, X-TRAJ, and its physics-aware variant, X-TRACK (eXtended LSTM for TRAjectory prediction Constraint by Kinematics), which explicitly integrates vehicle motion kinematics into the model learning process. By introducing physical constraints, the proposed model generates realistic and feasible trajectories. A comprehensive evaluation on the highD and NGSIM datasets demonstrates that X-TRACK outperforms state-of-the-art baselines.
Integer-only Quantized Transformers for Embedded FPGA-based Time-series Forecasting in AIoT	2025-10-31	Show This paper presents the design of a hardware accelerator for Transformers, optimized for on-device time-series forecasting in AIoT systems. It integrates integer-only quantization and Quantization-Aware Training with optimized hardware designs to realize 6-bit and 4-bit quantized Transformer models, which achieved precision comparable to 8-bit quantized models from related research. Utilizing a complete implementation on an embedded FPGA (Xilinx Spartan-7 XC7S15), we examine the feasibility of deploying Transformer models on embedded IoT devices. This includes a thorough analysis of achievable precision, resource utilization, timing, power, and energy consumption for on-device inference. Our results indicate that while sufficient performance can be attained, the optimization process is not trivial. For instance, reducing the quantization bitwidth does not consistently result in decreased latency or energy consumption, underscoring the necessity of systematically exploring various optimization combinations. Compared to an 8-bit quantized Transformer model in related studies, our 4-bit quantized Transformer model increases test loss by only 0.63%, operates up to 132.33x faster, and consumes 48.19x less energy. Relevant source code is provided in the accompanying GitHub repository\footnote{https://github.com/tianheng-ling/TinyTransformer4TS}.	Accep... Accepted by 2024 IEEE Annual Congress on Artificial Intelligence of Things (IEEE AIoT) and got best paper award. 7 pages, 3 figures, 4 tables
Evaluating Simplification Algorithms for Interpretability of Time Series Classification	2025-10-31	Show In this work, we introduce metrics to evaluate the use of simplified time series in the context of interpretability of a TSC -- a Time Series Classifier. Such simplifications are important because time series data, in contrast to text and image data, are not intuitively under- standable to humans. These metrics are related to the complexity of the simplifications -- how many segments they contain -- and to their loyalty -- how likely they are to maintain the classification of the original time series. We focus on simplifications that select a subset of the original data points, and show that these typically have high Shapley value, thereby aiding interpretability. We employ these metrics to experimentally evaluate four distinct simplification algorithms, across several TSC algorithms and across datasets of varying characteristics, from seasonal or stationary to short or long. We subsequently perform a human-grounded evaluation with forward simulation, that confirms also the practical utility of the introduced metrics to evaluate the use of simplifications in the context of interpretability of TSC. Our findings are summarized in a framework for deciding, for a given TSC, if the various simplifications are likely to aid in its interpretability.
Reducing Robotic Upper-Limb Assessment Time While Maintaining Precision: A Time Series Foundation Model Approach	2025-10-31	Show Purpose: Visually Guided Reaching (VGR) on the Kinarm robot yields sensitive kinematic biomarkers but requires 40-64 reaches, imposing time and fatigue burdens. We evaluate whether time-series foundation models can replace unrecorded trials from an early subset of reaches while preserving the reliability of standard Kinarm parameters. Methods: We analyzed VGR speed signals from 461 stroke and 599 control participants across 4- and 8-target reaching protocols. We withheld all but the first 8 or 16 reaching trials and used ARIMA, MOMENT, and Chronos models, fine-tuned on 70 percent of subjects, to forecast synthetic trials. We recomputed four kinematic features of reaching (reaction time, movement time, posture speed, maximum speed) on combined recorded plus forecasted trials and compared them to full-length references using ICC(2,1). Results: Chronos forecasts restored ICC >= 0.90 for all parameters with only 8 recorded trials plus forecasts, matching the reliability of 24-28 recorded reaches (Delta ICC <= 0.07). MOMENT yielded intermediate gains, while ARIMA improvements were minimal. Across cohorts and protocols, synthetic trials replaced reaches without materially compromising feature reliability. Conclusion: Foundation-model forecasting can greatly shorten Kinarm VGR assessment time. For the most impaired stroke survivors, sessions drop from 4-5 minutes to about 1 minute while preserving kinematic precision. This forecast-augmented paradigm promises efficient robotic evaluations for assessing motor impairments following stroke.
TempoPFN: Synthetic Pre-training of Linear RNNs for Zero-shot Time Series Forecasting	2025-10-31	Show Foundation models for zero-shot time series forecasting face challenges in efficient long-horizon prediction and reproducibility, with existing synthetic-only approaches underperforming on challenging benchmarks. This paper presents TempoPFN, a univariate time series foundation model based on linear Recurrent Neural Networks (RNNs) pre-trained exclusively on synthetic data. The model uses a GatedDeltaProduct architecture with state-weaving for fully parallelizable training across sequence lengths, eliminating the need for windowing or summarization techniques while maintaining robust temporal state-tracking. Our comprehensive synthetic data pipeline unifies diverse generators, including stochastic differential equations, Gaussian processes, and audio synthesis, with novel augmentations. In zero-shot evaluations on the Gift-Eval benchmark, TempoPFN achieves top-tier competitive performance, outperforming all existing synthetic-only approaches and surpassing the vast majority of models trained on real-world data, while being more efficient than existing baselines by leveraging fully parallelizable training and inference. We open-source our complete data generation pipeline and training code, providing a reproducible foundation for future research.	30 pa... 30 pages, 18 figures, 13 tables
Centered MA Dirichlet ARMA for Financial Compositions: Theory & Empirical Evidence	2025-10-31	Show Observation-driven Dirichlet models for compositional time series commonly use the additive log-ratio (ALR) link and include a moving-average (MA) term based on ALR residuals. In the standard Bayesian Dirichlet Auto-Regressive Moving-Average (B-DARMA) recursion, this MA regressor has a nonzero conditional mean under the Dirichlet likelihood, which biases the mean path and complicates interpretation of the MA coefficients. We propose a minimal change: replace the raw regressor with a centered innovation equal to the ALR residual minus its conditional expectation, computable in closed form using digamma functions. Centering restores mean-zero innovations for the MA block without altering either the likelihood or the ALR link. We provide closed-form identities for the conditional mean and forecast recursion, show first-order equivalence to a digamma-link DARMA while retaining a simple inverse back to the mean composition, and supply ready-to-use code. In a weekly application to the Federal Reserve H.8 bank-asset composition, the centered specification improves log predictive scores with virtually identical point accuracy and markedly cleaner Hamiltonian Monte Carlo diagnostics.
MapSAM2: Adapting SAM2 for Automatic Segmentation of Historical Map Images and Time Series	2025-10-31	Show Historical maps are unique and valuable archives that document geographic features across different time periods. However, automated analysis of historical map images remains a significant challenge due to their wide stylistic variability and the scarcity of annotated training data. Constructing linked spatio-temporal datasets from historical map time series is even more time-consuming and labor-intensive, as it requires synthesizing information from multiple maps. Such datasets are essential for applications such as dating buildings, analyzing the development of road networks and settlements, studying environmental changes etc. We present MapSAM2, a unified framework for automatically segmenting both historical map images and time series. Built on a visual foundation model, MapSAM2 adapts to diverse segmentation tasks with few-shot fine-tuning. Our key innovation is to treat both historical map images and time series as videos. For images, we process a set of tiles as a video, enabling the memory attention mechanism to incorporate contextual cues from similar tiles, leading to improved geometric accuracy, particularly for areal features. For time series, we introduce the annotated Siegfried Building Time Series Dataset and, to reduce annotation costs, propose generating pseudo time series from single-year maps by simulating common temporal transformations. Experimental results show that MapSAM2 learns temporal associations effectively and can accurately segment and link buildings in time series under limited supervision or using pseudo videos. We will release both our dataset and code to support future research.
Leveraging Generic Time Series Foundation Models for EEG Classification	2025-10-31	Show Foundation models for time series are emerging as powerful general-purpose backbones, yet their potential for domain-specific biomedical signals such as electroencephalography (EEG) remains rather unexplored. In this work, we investigate the applicability a recently proposed time series classification foundation model, to a different EEG tasks such as motor imagery classification and sleep stage prediction. We test two pretraining regimes: (a) pretraining on heterogeneous real-world time series from multiple domains, and (b) pretraining on purely synthetic data. We find that both variants yield strong performance, consistently outperforming EEGNet, a widely used convolutional baseline, and CBraMod, the most recent EEG-specific foundation model. These results suggest that generalist time series foundation models, even when pretrained on data of non-neural origin or on synthetic signals, can transfer effectively to EEG. Our findings highlight the promise of leveraging cross-domain pretrained models for brain signal analysis, suggesting that EEG may benefit from advances in the broader time series literature.
Robust Spectral Fuzzy Clustering of Multivariate Time Series with Applications to Electroencephalogram	2025-10-31	Show Clustering multivariate time series (MTS) is challenging due to non-stationary cross-dependencies, noise contamination, and gradual or overlapping state boundaries. We introduce a robust fuzzy clustering framework in the spectral domain that leverages Kendall's tau-based canonical coherence to extract frequency-specific monotonic relationships across variables. Our method takes advantage of dominant frequency-based cross-regional connectivity patterns to improve clustering accuracy while remaining resilient to outliers, making the approach broadly applicable to noisy, high-dimensional MTS. Each series is projected onto vectors generated from a spectral matrix specifically tailored to capture the underlying fuzzy partitions. Numerical experiments demonstrate the superiority of our framework over existing methods. As a flagship application, we analyze electroencephalogram recordings, where our approach uncovers frequency- and connectivity-specific markers of latent cognitive states such as alertness and drowsiness, revealing discriminative patterns and ambiguous transitions.
MedM2T: A MultiModal Framework for Time-Aware Modeling with Electronic Health Record and Electrocardiogram Data	2025-10-31	Show The inherent multimodality and heterogeneous temporal structures of medical data pose significant challenges for modeling. We propose MedM2T, a time-aware multimodal framework designed to address these complexities. MedM2T integrates: (i) Sparse Time Series Encoder to flexibly handle irregular and sparse time series, (ii) Hierarchical Time-Aware Fusion to capture both micro- and macro-temporal patterns from multiple dense time series, such as ECGs, and (iii) Bi-Modal Attention to extract cross-modal interactions, which can be extended to any number of modalities. To mitigate granularity gaps between modalities, MedM2T uses modality-specific pre-trained encoders and aligns resulting features within a shared encoder. We evaluated MedM2T on MIMIC-IV and MIMIC-IV-ECG datasets for three tasks that encompass chronic and acute disease dynamics: 90-day cardiovascular disease (CVD) prediction, in-hospital mortality prediction, and ICU length-of-stay (LOS) regression. MedM2T outperformed state-of-the-art multimodal learning frameworks and existing time series models, achieving an AUROC of 0.947 and an AUPRC of 0.706 for CVD prediction; an AUROC of 0.901 and an AUPRC of 0.558 for mortality prediction; and Mean Absolute Error (MAE) of 2.31 for LOS regression. These results highlight the robustness and broad applicability of MedM2T, positioning it as a promising tool in clinical prediction. We provide the implementation of MedM2T at https://github.com/DHLab-TSENG/MedM2T.	This ... This preprint version of the manuscript has been submitted to the IEEE Journal of Biomedical and Health Informatics (JBHI) for review. The implementation of MedM2T is available at https://github.com/DHLab-TSENG/MedM2T
Modeling US Climate Policy Uncertainty: From Causal Identification to Probabilistic Forecasting	2025-10-31	Show Accurately forecasting Climate Policy Uncertainty (CPU) is critical for designing effective climate strategies that balance economic growth with environmental objectives. Elevated CPU levels deter investment in green technologies, delay regulatory implementation, and amplify public resistance to policy reforms, particularly during economic stress. Despite the growing literature highlighting the economic relevance of CPU, the mechanisms through which macroeconomic and financial conditions influence its fluctuations remain insufficiently explored. This study addresses this gap by integrating four complementary causal inference techniques to identify statistically and economically significant determinants of the United States (US) CPU index. Impulse response analysis confirms their dynamic effects on CPU, highlighting the role of housing market activity, credit conditions, and financial market sentiment in shaping CPU fluctuations. The identified predictors, along with sentiment based Google Trends indicators, are incorporated into a Bayesian Structural Time Series (BSTS) framework for probabilistic forecasting. The inclusion of Google Trends data captures behavioral and attention based dynamics, leading to notable improvements in forecast accuracy. Numerical experiments demonstrate the superior performance of BSTS over state of the art classical and modern architectures for medium and long term forecasts, which are most relevant for climate policy implementation. The feature importance plot provides evidence that the spike-and-slab prior mechanism provides interpretable variable selection. The credible intervals quantify forecast uncertainty, thereby enhancing the model's transparency and policy relevance by enabling strategic decision making.
Deciphering Invariant Feature Decoupling in Source-free Time Series Forecasting with Proxy Denoising	2025-10-31	Show The proliferation of mobile devices generates a massive volume of time series across various domains, where effective time series forecasting enables a variety of real-world applications. This study focuses on a new problem of source-free domain adaptation for time series forecasting. It aims to adapt a pretrained model from sufficient source time series to the sparse target time series domain without access to the source data, embracing data protection regulations. To achieve this, we propose TimePD, the first source-free time series forecasting framework with proxy denoising, where large language models (LLMs) are employed to benefit from their generalization capabilities. Specifically, TimePD consists of three key components: (1) dual-branch invariant disentangled feature learning that enforces representation- and gradient-wise invariance by means of season-trend decomposition; (2) lightweight, parameter-free proxy denoising that dynamically calibrates systematic biases of LLMs; and (3) knowledge distillation that bidirectionally aligns the denoised prediction and the original target prediction. Extensive experiments on real-world datasets offer insight into the effectiveness of the proposed TimePD, outperforming SOTA baselines by 9.3% on average.
SERVIMON: AI-Driven Predictive Maintenance and Real-Time Monitoring for Astronomical Observatories	2025-10-31	Show Objective: ServiMon is designed to offer a scalable and intelligent pipeline for data collection and auditing to monitor distributed astronomical systems such as the ASTRI Mini-Array. The system enhances quality control, predictive maintenance, and real-time anomaly detection for telescope operations. Methods: ServiMon integrates cloud-native technologies-including Prometheus, Grafana, Cassandra, Kafka, and InfluxDB-for telemetry collection and processing. It employs machine learning algorithms, notably Isolation Forest, to detect anomalies in Cassandra performance metrics. Key indicators such as read/write latency, throughput, and memory usage are continuously monitored, stored as time-series data, and preprocessed for feature engineering. Anomalies detected by the model are logged in InfluxDB v2 and accessed via Flux for real-time monitoring and visualization. Results: AI-based anomaly detection increases system resilience by identifying performance degradation at an early stage, minimizing downtime, and optimizing telescope operations. Additionally, ServiMon supports astrostatistical analysis by correlating telemetry with observational data, thus enhancing scientific data quality. AI-generated alerts also improve real-time monitoring, enabling proactive system management. Conclusion: ServiMon's scalable framework proves effective for predictive maintenance and real-time monitoring of astronomical infrastructures. By leveraging cloud and edge computing, it is adaptable to future large-scale experiments, optimizing both performance and cost. The combination of machine learning and big data analytics makes ServiMon a robust and flexible solution for modern and next-generation observational astronomy.	Accep... Accepted for publication in IAU Symposium 397: Exploring the Universe with Artificial Intelligence (UniversAI 2025), Cambridge University Press. Editors: C. Sterken, J. Hearnshaw & D. Valls-Gabaud
SVTime: Small Time Series Forecasting Models Informed by "Physics" of Large Vision Model Forecasters	2025-10-31	Show Time series AI is crucial for analyzing dynamic web content, driving a surge of pre-trained large models known for their strong knowledge encoding and transfer capabilities across diverse tasks. However, given their energy-intensive training, inference, and hardware demands, using large models as a one-fits-all solution raises serious concerns about carbon footprint and sustainability. For a specific task, a compact yet specialized, high-performing model may be more practical and affordable, especially for resource-constrained users such as small businesses. This motivates the question: Can we build cost-effective lightweight models with large-model-like performance on core tasks such as forecasting? This paper addresses this question by introducing SVTime, a novel Small model inspired by large Vision model (LVM) forecasters for long-term Time series forecasting (LTSF). Recently, LVMs have been shown as powerful tools for LTSF. We identify a set of key inductive biases of LVM forecasters -- analogous to the "physics" governing their behaviors in LTSF -- and design small models that encode these biases through meticulously crafted linear layers and constraint functions. Across 21 baselines spanning lightweight, complex, and pre-trained large models on 8 benchmark datasets, SVTime outperforms state-of-the-art (SOTA) lightweight models and rivals large models with 10^3 fewer parameters than LVMs, while enabling efficient training and inference in low-resource settings.
Multi-Modal View Enhanced Large Vision Models for Long-Term Time Series Forecasting	2025-10-31	Show Time series, typically represented as numerical sequences, can also be transformed into images and texts, offering multi-modal views (MMVs) of the same underlying signal. These MMVs can reveal complementary patterns and enable the use of powerful pre-trained large models, such as large vision models (LVMs), for long-term time series forecasting (LTSF). However, as we identified in this work, the state-of-the-art (SOTA) LVM-based forecaster poses an inductive bias towards "forecasting periods". To harness this bias, we propose DMMV, a novel decomposition-based multi-modal view framework that leverages trend-seasonal decomposition and a novel backcast-residual based adaptive decomposition to integrate MMVs for LTSF. Comparative evaluations against 14 SOTA models across diverse datasets show that DMMV outperforms single-view and existing multi-modal baselines, achieving the best mean squared error (MSE) on 6 out of 8 benchmark datasets. The code for this paper is available at: https://github.com/D2I-Group/dmmv.
Robust fuzzy clustering for high-dimensional multivariate time series with outlier detection	2025-10-30	Show Fuzzy clustering provides a natural framework for modeling partial memberships, particularly important in multivariate time series (MTS) where state boundaries are often ambiguous. For example, in EEG monitoring of driver alertness, neural activity evolves along a continuum (from unconscious to fully alert, with many intermediate levels of drowsiness) so crisp labels are unrealistic and partial memberships are essential. However, most existing algorithms are developed for static, low-dimensional data and struggle with temporal dependence, unequal sequence lengths, high dimensionality, and contamination by noise or artifacts. To address these challenges, we introduce RFCPCA, a robust fuzzy subspace-clustering method explicitly tailored to MTS that, to the best of our knowledge, is the first of its kind to simultaneously: (i) learn membership-informed subspaces, (ii) accommodate unequal lengths and moderately high dimensions, (iii) achieve robustness through trimming, exponential reweighting, and a dedicated noise cluster, and (iv) automatically select all required hyperparameters. These components enable RFCPCA to capture latent temporal structure, provide calibrated membership uncertainty, and flag series-level outliers while remaining stable under contamination. On driver drowsiness EEG, RFCPCA improves clustering accuracy over related methods and yields a more reliable characterization of uncertainty and outlier structure in MTS.
Pre-trained Forecasting Models: Strong Zero-Shot Feature Extractors for Time Series Classification	2025-10-30	Show Recent research on time series foundation models has primarily focused on forecasting, leaving it unclear how generalizable their learned representations are. In this study, we examine whether frozen pre-trained forecasting models can provide effective representations for classification. To this end, we compare different representation extraction strategies and introduce two model-agnostic embedding augmentations. Our experiments show that the best forecasting models achieve classification accuracy that matches or even surpasses that of state-of-the-art models pre-trained specifically for classification. Moreover, we observe a positive correlation between forecasting and classification performance. These findings challenge the assumption that task-specific pre-training is necessary, and suggest that learning to forecast may provide a powerful route toward constructing general-purpose time series foundation models.	NeurI... NeurIPS 2025 Workshop on Recent Advances in Time Series Foundation Models (BERT2S)
The Impact of Data Compression in Real-Time and Historical Data Acquisition Systems on the Accuracy of Analytical Solutions	2025-10-30	Show In industrial and IoT environments, massive amounts of real-time and historical process data are continuously generated and archived. With sensors and devices capturing every operational detail, the volume of time-series data has become a critical challenge for storage and processing systems. Efficient data management is essential to ensure scalability, cost-effectiveness, and timely analytics. To minimize storage expenses and optimize performance, data compression algorithms are frequently utilized in data historians and acquisition systems. However, compression comes with trade-offs that may compromise the accuracy and reliability of engineering analytics that depend on this compressed data. Understanding these trade-offs is essential for developing data strategies that support both operational efficiency and accurate, reliable analytics. This paper assesses the relation of common compression mechanisms used in real-time and historical data systems and the accuracy of analytical solutions, including statistical analysis, anomaly detection, and machine learning models. Through theoretical analysis, simulated signal compression, and empirical assessment, we illustrate that excessive compression can lose critical patterns, skew statistical measures, and diminish predictive accuracy. The study suggests optimum methods and best practices for striking a compromise between analytical integrity and compression efficiency.	9 pages
Towards the Formalization of a Trustworthy AI for Mining Interpretable Models explOiting Sophisticated Algorithms	2025-10-30	Show Interpretable-by-design models are crucial for fostering trust, accountability, and safe adoption of automated decision-making models in real-world applications. In this paper we formalize the ground for the MIMOSA (Mining Interpretable Models explOiting Sophisticated Algorithms) framework, a comprehensive methodology for generating predictive models that balance interpretability with performance while embedding key ethical properties. We formally define here the supervised learning setting across diverse decision-making tasks and data types, including tabular data, time series, images, text, transactions, and trajectories. We characterize three major families of interpretable models: feature importance, rule, and instance based models. For each family, we analyze their interpretability dimensions, reasoning mechanisms, and complexity. Beyond interpretability, we formalize three critical ethical properties, namely causality, fairness, and privacy, providing formal definitions, evaluation metrics, and verification procedures for each. We then examine the inherent trade-offs between these properties and discuss how privacy requirements, fairness constraints, and causal reasoning can be embedded within interpretable pipelines. By evaluating ethical measures during model generation, this framework establishes the theoretical foundations for developing AI systems that are not only accurate and interpretable but also fair, privacy-preserving, and causally aware, i.e., trustworthy.
MSAD: A Deep Dive into Model Selection for Time series Anomaly Detection	2025-10-30	Show Anomaly detection is a fundamental task for time series analytics with important implications for the downstream performance of many applications. Despite increasing academic interest and the large number of methods proposed in the literature, recent benchmarks and evaluation studies demonstrated that no overall best anomaly detection methods exist when applied to very heterogeneous time series datasets. Therefore, the only scalable and viable solution to solve anomaly detection over very different time series collected from diverse domains is to propose a model selection method that will select, based on time series characteristics, the best anomaly detection methods to run. Existing AutoML solutions are, unfortunately, not directly applicable to time series anomaly detection, and no evaluation of time series-based approaches for model selection exists. Towards that direction, this paper studies the performance of time series classification methods used as model selection for anomaly detection. In total, we evaluate 234 model configurations derived from 16 base classifiers across more than 1980 time series, and we propose the first extensive experimental evaluation of time series classification as model selection for anomaly detection. Our results demonstrate that model selection methods outperform every single anomaly detection method while being in the same order of magnitude regarding execution time. This evaluation is the first step to demonstrate the accuracy and efficiency of time series classification algorithms for anomaly detection, and represents a strong baseline that can then be used to guide the model selection step in general AutoML pipelines. Preprint version of an article accepted at the VLDB Journal.	25 pa... 25 pages, 13 figures, VLDB Journal
Quantum Gated Recurrent GAN with Gaussian Uncertainty for Network Anomaly Detection	2025-10-30	Show Anomaly detection in time-series data is a critical challenge with significant implications for network security. Recent quantum machine learning approaches, such as quantum kernel methods and variational quantum circuits, have shown promise in capturing complex data distributions for anomaly detection but remain constrained by limited qubit counts. We introduce in this work a novel Quantum Gated Recurrent Unit (QGRU)-based Generative Adversarial Network (GAN) employing Successive Data Injection (SuDaI) and a multi-metric gating strategy for robust network anomaly detection. Our model uniquely utilizes a quantum-enhanced generator that outputs parameters (mean and log-variance) of a Gaussian distribution via reparameterization, combined with a Wasserstein critic to stabilize adversarial training. Anomalies are identified through a novel gating mechanism that initially flags potential anomalies based on Gaussian uncertainty estimates and subsequently verifies them using a composite of critic scores and reconstruction errors. Evaluated on benchmark datasets, our method achieves a high time-series aware F1 score (TaF1) of 89.43% demonstrating superior capability in detecting anomalies accurately and promptly as compared to existing classical and quantum models. Furthermore, the trained QGRU-WGAN was deployed on real IBM Quantum hardware, where it retained high anomaly detection performance, confirming its robustness and practical feasibility on current noisy intermediate-scale quantum (NISQ) devices.
Discovering Causal Relationships Between Time Series With Spatial Structure	2025-10-30	Show Causal discovery is the subfield of causal inference concerned with estimating the structure of cause-and-effect relationships in a system of interrelated variables, as opposed to quantifying the strength of causal effects. As interest in causal discovery builds in fields such as ecology, public health, and environmental sciences where data is regularly collected with spatial and temporal structures, approaches must evolve to manage autocorrelation and complex confounding. As it stands, the few proposed causal discovery algorithms for spatiotemporal data require summarizing across locations, ignore spatial autocorrelation, and/or scale poorly to high dimensions. Here, we introduce our developing framework that extends time-series causal discovery to systems with spatial structure, building upon work on causal discovery across contexts and methods for handling spatial confounding in causal effect estimation. We close by outlining remaining gaps in the literature and directions for future research.	14 pages, 1 figure
Extreme Value Analysis based on Blockwise Top-Two Order Statistics	2025-10-30	Show Extreme value analysis for time series is often based on the block maxima method, in particular for environmental applications. In the classical univariate case, the latter is based on fitting an extreme-value distribution to the sample of (annual) block maxima. Mathematically, the target parameters of the extreme-value distribution also show up in limit results for other high order statistics, which suggests estimation based on blockwise large order statistics. It is shown that a naive approach based on maximizing an independence log-likelihood yields an estimator that is inconsistent in general. A consistent, bias-corrected estimator is proposed, and is analyzed theoretically and in finite-sample simulation studies. The new estimator is shown to be more efficient than traditional counterparts, for instance for estimating large return levels or return periods.	92 pages
Towards Explainable and Reliable AI in Finance	2025-10-30	Show Financial forecasting increasingly uses large neural network models, but their opacity raises challenges for trust and regulatory compliance. We present several approaches to explainable and reliable AI in finance. \emph{First}, we describe how Time-LLM, a time series foundation model, uses a prompt to avoid a wrong directional forecast. \emph{Second}, we show that combining foundation models for time series forecasting with a reliability estimator can filter our unreliable predictions. \emph{Third}, we argue for symbolic reasoning encoding domain rules for transparent justification. These approaches shift emphasize executing only forecasts that are both reliable and explainable. Experiments on equity and cryptocurrency data show that the architecture reduces false positives and supports selective execution. By integrating predictive performance with reliability estimation and rule-based reasoning, our framework advances transparent and auditable financial AI systems.
AIMeter: Measuring, Analyzing, and Visualizing Energy and Carbon Footprint of AI Workloads	2025-10-30	Show The rapid advancement of AI, particularly large language models (LLMs), has raised significant concerns about the energy use and carbon emissions associated with model training and inference. However, existing tools for measuring and reporting such impacts are often fragmented, lacking systematic metric integration and offering limited support for correlation analysis among them. This paper presents AIMeter, a comprehensive software toolkit for the measurement, analysis, and visualization of energy use, power draw, hardware performance, and carbon emissions across AI workloads. By seamlessly integrating with existing AI frameworks, AIMeter offers standardized reports and exports fine-grained time-series data to support benchmarking and reproducibility in a lightweight manner. It further enables in-depth correlation analysis between hardware metrics and model performance and thus facilitates bottleneck identification and performance enhancement. By addressing critical limitations in existing tools, AIMeter encourages the research community to weigh environmental impact alongside raw performance of AI workloads and advances the shift toward more sustainable "Green AI" practices. The code is available at https://github.com/SusCom-Lab/AIMeter.	11 pa... 11 pages, 7 figures and 5 tables
Segmentation over Complexity: Evaluating Ensemble and Hybrid Approaches for Anomaly Detection in Industrial Time Series	2025-10-30	Show In this study, we investigate the effectiveness of advanced feature engineering and hybrid model architectures for anomaly detection in a multivariate industrial time series, focusing on a steam turbine system. We evaluate the impact of change point-derived statistical features, clustering-based substructure representations, and hybrid learning strategies on detection performance. Despite their theoretical appeal, these complex approaches consistently underperformed compared to a simple Random Forest + XGBoost ensemble trained on segmented data. The ensemble achieved an AUC-ROC of 0.976, F1-score of 0.41, and 100% early detection within the defined time window. Our findings highlight that, in scenarios with highly imbalanced and temporally uncertain data, model simplicity combined with optimized segmentation can outperform more sophisticated architectures, offering greater robustness, interpretability, and operational utility.	This ... This paper is currently under review for presentation at the IEEE SAMI 2026 Conference
New Money: A Systematic Review of Synthetic Data Generation for Finance	2025-10-30	Show Synthetic data generation has emerged as a promising approach to address the challenges of using sensitive financial data in machine learning applications. By leveraging generative models, such as Generative Adversarial Networks (GANs) and Variational Autoencoders (VAEs), it is possible to create artificial datasets that preserve the statistical properties of real financial records while mitigating privacy risks and regulatory constraints. Despite the rapid growth of this field, a comprehensive synthesis of the current research landscape has been lacking. This systematic review consolidates and analyses 72 studies published since 2018 that focus on synthetic financial data generation. We categorise the types of financial information synthesised, the generative methods employed, and the evaluation strategies used to assess data utility and privacy. The findings indicate that GAN-based approaches dominate the literature, particularly for generating time-series market data and tabular credit data. While several innovative techniques demonstrate potential for improved realism and privacy preservation, there remains a notable lack of rigorous evaluation of privacy safeguards across studies. By providing an integrated overview of generative techniques, applications, and evaluation methods, this review highlights critical research gaps and offers guidance for future work aimed at developing robust, privacy-preserving synthetic data solutions for the financial domain.	37 pa... 37 pages, 5 figures, 21 tables
Time Weaver: A Conditional Time Series Generation Model	2025-10-29	Show Imagine generating a city's electricity demand pattern based on weather, the presence of an electric vehicle, and location, which could be used for capacity planning during a winter freeze. Such real-world time series are often enriched with paired heterogeneous contextual metadata (e.g., weather and location). Current approaches to time series generation often ignore this paired metadata. Additionally, the heterogeneity in metadata poses several practical challenges in adapting existing conditional generation approaches from the image, audio, and video domains to the time series domain. To address this gap, we introduce TIME WEAVER, a novel diffusion-based model that leverages the heterogeneous metadata in the form of categorical, continuous, and even time-variant variables to significantly improve time series generation. Additionally, we show that naive extensions of standard evaluation metrics from the image to the time series domain are insufficient. These metrics do not penalize conditional generation approaches for their poor specificity in reproducing the metadata-specific features in the generated time series. Thus, we innovate a novel evaluation metric that accurately captures the specificity of conditional generation and the realism of the generated time series. We show that TIME WEAVER outperforms state-of-the-art benchmarks, such as Generative Adversarial Networks (GANs), by up to 30% in downstream classification tasks on real-world energy, medical, air quality, and traffic datasets.
Constrained Posterior Sampling: Time Series Generation with Hard Constraints	2025-10-29	Show Generating realistic time series samples is crucial for stress-testing models and protecting user privacy by using synthetic data. In engineering and safety-critical applications, these samples must meet certain hard constraints that are domain-specific or naturally imposed by physics or nature. Consider, for example, generating electricity demand patterns with constraints on peak demand times. This can be used to stress-test the functioning of power grids during adverse weather conditions. Existing approaches for generating constrained time series are either not scalable or degrade sample quality. To address these challenges, we introduce Constrained Posterior Sampling (CPS), a diffusion-based sampling algorithm that aims to project the posterior mean estimate into the constraint set after each denoising update. Notably, CPS scales to a large number of constraints ($\sim100$) without requiring additional training. We provide theoretical justifications highlighting the impact of our projection step on sampling. Empirically, CPS outperforms state-of-the-art methods in sample quality and similarity to real time series by around 70% and 22%, respectively, on real-world stocks, traffic, and air quality datasets.
Infinite-dimensional Mahalanobis Distance with Applications to Kernelized Novelty Detection	2025-10-29	Show The Mahalanobis distance is a classical tool used to measure the covariance-adjusted distance between points in $\bbR^d$. In this work, we extend the concept of Mahalanobis distance to separable Banach spaces by reinterpreting it as a Cameron-Martin norm associated with a probability measure. This approach leads to a basis-free, data-driven notion of anomaly distance through the so-called variance norm, which can naturally be estimated using empirical measures of a sample. Our framework generalizes the classical $\bbR^d$, functional $(L^2[0,1])^d$, and kernelized settings; importantly, it incorporates non-injective covariance operators. We prove that the variance norm is invariant under invertible bounded linear transformations of the data, extending previous results which are limited to unitary operators. In the Hilbert space setting, we connect the variance norm to the RKHS of the covariance operator, and establish consistency and convergence results for estimation using empirical measures with Tikhonov regularization. Using the variance norm, we introduce the notion of a kernelized nearest-neighbour Mahalanobis distance, and study some of its finite-sample concentration properties. In an empirical study on 12 real-world data sets, we demonstrate that the kernelized nearest-neighbour Mahalanobis distance outperforms the traditional kernelized Mahalanobis distance for multivariate time series novelty detection, using state-of-the-art time series kernels such as the signature, global alignment, and Volterra reservoir kernels.
Neural Stochastic Flows: Solver-Free Modelling and Inference for SDE Solutions	2025-10-29	Show Stochastic differential equations (SDEs) are well suited to modelling noisy and irregularly sampled time series found in finance, physics, and machine learning. Traditional approaches require costly numerical solvers to sample between arbitrary time points. We introduce Neural Stochastic Flows (NSFs) and their latent variants, which directly learn (latent) SDE transition laws using conditional normalising flows with architectural constraints that preserve properties inherited from stochastic flows. This enables one-shot sampling between arbitrary states and yields up to two orders of magnitude speed-ups at large time gaps. Experiments on synthetic SDE simulations and on real-world tracking and video data show that NSFs maintain distributional accuracy comparable to numerical approaches while dramatically reducing computation for arbitrary time-point sampling.	NeurI... NeurIPS 2025 (poster). Project page: https://nkiyohara.github.io/nsf-neurips2025/
RailEstate: An Interactive System for Metro Linked Property Trends	2025-10-29	Show Access to metro systems plays a critical role in shaping urban housing markets by enhancing neighborhood accessibility and driving property demand. We present RailEstate, a novel web based system that integrates spatial analytics, natural language interfaces, and interactive forecasting to analyze how proximity to metro stations influences residential property prices in the Washington metropolitan area. Unlike static mapping tools or generic listing platforms, RailEstate combines 25 years of historical housing data with transit infrastructure to support low latency geospatial queries, time series visualizations, and predictive modeling. Users can interactively explore ZIP code level price patterns, investigate long term trends, and forecast future housing values around any metro station. A key innovation is our natural language chatbot, which translates plain-English questions e.g., What is the highest price in Falls Church in the year 2000? into executable SQL over a spatial database. This unified and interactive platform empowers urban planners, investors, and residents to derive actionable insights from metro linked housing data without requiring technical expertise.
Detecting sub-populations in online health communities: A mixed-methods exploration of breastfeeding messages in BabyCenter Birth Clubs	2025-10-29	Show Parental stress is a nationwide health crisis according to the U.S. Surgeon General's 2024 advisory. To allay stress, expecting parents seek advice and share experiences in a variety of venues, from in-person birth education classes and parenting groups to virtual communities, for example, BabyCenter, a moderated online forum community with over 4 million members in the United States alone. In this study, we aim to understand how parents talk about pregnancy, birth, and parenting by analyzing 5.43M posts and comments from the April 2017--January 2024 cohort of 331,843 BabyCenter "birth club" users (that is, users who participate in due date forums or "birth clubs" based on their babies' due dates). Using BERTopic to locate breastfeeding threads and LDA to summarize themes, we compare documents in breastfeeding threads to all other birth-club content. Analyzing time series of word rank, we find that posts and comments containing anxiety-related terms increased steadily from April 2017 to January 2024. We used an ensemble of topic models to identify dominant breastfeeding topics within birth clubs, and then explored trends among all user content versus those who posted in threads related to breastfeeding topics. We conducted Latent Dirichlet Allocation (LDA) topic modeling to identify the most common topics in the full population, as well as within the subset breastfeeding population. We find that the topic of sleep dominates in content generated by the breastfeeding population, as well anxiety-related and work/daycare topics that are not predominant in the full BabyCenter birth club dataset.
Convolutional Spiking-based GRU Cell for Spatio-temporal Data	2025-10-29	Show Spike-based temporal messaging enables SNNs to efficiently process both purely temporal and spatio-temporal time-series or event-driven data. Combining SNNs with Gated Recurrent Units (GRUs), a variant of recurrent neural networks, gives rise to a robust framework for sequential data processing; however, traditional RNNs often lose local details when handling long sequences. Previous approaches, such as SpikGRU, fail to capture fine-grained local dependencies in event-based spatio-temporal data. In this paper, we introduce the Convolutional Spiking GRU (CS-GRU) cell, which leverages convolutional operations to preserve local structure and dependencies while integrating the temporal precision of spiking neurons with the efficient gating mechanisms of GRUs. This versatile architecture excels on both temporal datasets (NTIDIGITS, SHD) and spatio-temporal benchmarks (MNIST, DVSGesture, CIFAR10DVS). Our experiments show that CS-GRU outperforms state-of-the-art GRU variants by an average of 4.35%, achieving over 90% accuracy on sequential tasks and up to 99.31% on MNIST. It is worth noting that our solution achieves 69% higher efficiency compared to SpikGRU. The code is available at: https://github.com/YesmineAbdennadher/CS-GRU.	6 pag... 6 pages, 1 figure. Published in 2025 IEEE International Workshop On Machine Learning for Signal Processing, Aug. 31-Sep. 3, 2025, Istanbul, Turkey
Quantizing Space and Time: Fusing Time Series and Images for Earth Observation	2025-10-29	Show We propose a task-agnostic framework for multimodal fusion of time series and single timestamp images, enabling cross-modal generation and robust downstream performance. Our approach explores deterministic and learned strategies for time series quantization and then leverages a masked correlation learning objective, aligning discrete image and time series tokens in a unified representation space. Instantiated in the Earth observation domain, the pretrained model generates consistent global temperature profiles from satellite imagery and is validated through counterfactual experiments. Across downstream tasks, our task-agnostic pretraining outperforms task-specific fusion by 6% in R^2 and 2% in RMSE on average, and exceeds baseline methods by 50% in R^2 and 12% in RMSE. Finally, we analyze gradient sensitivity across modalities, providing insights into model robustness. Code, data, and weights will be released under a permissive license.
Group Interventions on Deep Networks for Causal Discovery in Subsystems	2025-10-29	Show Causal discovery uncovers complex relationships between variables, enhancing predictions, decision-making, and insights into real-world systems, especially in nonlinear multivariate time series. However, most existing methods primarily focus on pairwise cause-effect relationships, overlooking interactions among groups of variables, i.e., subsystems and their collective causal influence. In this study, we introduce gCDMI, a novel multi-group causal discovery method that leverages group-level interventions on trained deep neural networks and employs model invariance testing to infer causal relationships. Our approach involves three key steps. First, we use deep learning to jointly model the structural relationships among groups of all time series. Second, we apply group-wise interventions to the trained model. Finally, we conduct model invariance testing to determine the presence of causal links among variable groups. We evaluate our method on simulated datasets, demonstrating its superior performance in identifying group-level causal relationships compared to existing methods. Additionally, we validate our approach on real-world datasets, including brain networks and climate ecosystems. Our results highlight that applying group-level interventions to deep learning models, combined with invariance testing, can effectively reveal complex causal structures, offering valuable insights for domains such as neuroscience and climate science.	Submi... Submitted to IEEE Access. We are working on the revised version

Trajectory

Title	Date	Abstract	Comment
Curriculum Design for Trajectory-Constrained Agent: Compressing Chain-of-Thought Tokens in LLMs	2025-11-04	Show Training agents to operate under strict constraints during deployment, such as limited resource budgets or stringent safety requirements, presents significant challenges, especially when these constraints render the task complex. In this work, we propose a curriculum learning strategy that gradually tightens constraints during training, enabling the agent to incrementally master the deployment requirements. Inspired by self-paced learning techniques in unconstrained reinforcement learning (RL), our approach facilitates a smoother transition to challenging environments by initially training on simplified versions of the constraints and progressively introducing the full deployment conditions. We provide a theoretical analysis using an RL agent in a binary-tree Markov Decision Process (MDP) to demonstrate that our curriculum strategy can accelerate training relative to a baseline approach that imposes the trajectory constraints from the outset. Moreover, we empirically validate the effectiveness and generality of our method across both RL and large language model (LLM) agents in diverse settings, including a binary-tree MDP, a multi-task navigation domain, and a math reasoning task with two benchmarks. These results highlight the potential of curriculum design in enhancing the efficiency and performance of agents operating under complex trajectory constraints during deployment. Moreover, when applied to LLMs, our strategy enables compression of output chain-of-thought tokens, achieving a substantial inference speedup on consumer hardware, demonstrating its effectiveness for resource-constrained deployment.	NeurIPS'25 paper
Virtual Target Trajectory Prediction for Stochastic Targets	2025-11-04	Show Trajectory prediction of aerial vehicles is a key requirement in applications ranging from missile guidance to UAV collision avoidance. While most prediction methods assume deterministic target motion, real-world targets often exhibit stochastic behaviors such as evasive maneuvers or random gliding patterns. This paper introduces a probabilistic framework based on Conditional Normalizing Flows (CNFs) to model and predict such stochastic dynamics directly from trajectory data. The learned model generates probability distributions of future target positions conditioned on initial states and dynamic parameters, enabling efficient sampling and exact density evaluation. To provide deterministic surrogates compatible with existing guidance and planning algorithms, sampled trajectories are clustered using a time series k-means approach, yielding a set of representative "virtual target" trajectories. The method is target-agnostic, computationally efficient, and requires only trajectory data for training, making it suitable as a drop-in replacement for deterministic predictors. Simulated scenarios with maneuvering and ballistic targets demonstrate that the proposed approach bridges the gap between deterministic assumptions and stochastic reality, advancing guidance and control algorithms for autonomous vehicles.	Manus... Manuscript accepted by Journal of Guidance, Control, and Dynamics
Towards Predicting Any Human Trajectory In Context	2025-11-04	Show Predicting accurate future trajectories of pedestrians is essential for autonomous systems but remains a challenging task due to the need for adaptability in different environments and domains. A common approach involves collecting scenario-specific data and performing fine-tuning via backpropagation. However, the need to fine-tune for each new scenario is often impractical for deployment on edge devices. To address this challenge, we introduce TrajICL, an In-Context Learning (ICL) framework for pedestrian trajectory prediction that enables adaptation without fine-tuning on the scenario-specific data at inference time without requiring weight updates. We propose a spatio-temporal similarity-based example selection (STES) method that selects relevant examples from previously observed trajectories within the same scene by identifying similar motion patterns at corresponding locations. To further refine this selection, we introduce prediction-guided example selection (PG-ES), which selects examples based on both the past trajectory and the predicted future trajectory, rather than relying solely on the past trajectory. This approach allows the model to account for long-term dynamics when selecting examples. Finally, instead of relying on small real-world datasets with limited scenario diversity, we train our model on a large-scale synthetic dataset to enhance its prediction ability by leveraging in-context examples. Extensive experiments demonstrate that TrajICL achieves remarkable adaptation across both in-domain and cross-domain scenarios, outperforming even fine-tuned approaches across multiple public benchmarks. Project Page: https://fujiry0.github.io/TrajICL-project-page/.	NeurIPS 2025
From Instance Segmentation to 3D Growth Trajectory Reconstruction in Planktonic Foraminifera	2025-11-04	Show Planktonic foraminifera, marine protists characterized by their intricate chambered shells, serve as valuable indicators of past and present environmental conditions. Understanding their chamber growth trajectory provides crucial insights into organismal development and ecological adaptation under changing environments. However, automated tracing of chamber growth from imaging data remains largely unexplored, with existing approaches relying heavily on manual segmentation of each chamber, which is time-consuming and subjective. In this study, we propose an end-to-end pipeline that integrates instance segmentation, a computer vision technique not extensively explored in foraminifera, with a dedicated chamber ordering algorithm to automatically reconstruct three-dimensional growth trajectories from high-resolution computed tomography scans. We quantitatively and qualitatively evaluate multiple instance segmentation methods, each optimized for distinct spatial features of the chambers, and examine their downstream influence on growth-order reconstruction accuracy. Experimental results on expert-annotated datasets demonstrate that the proposed pipeline substantially reduces manual effort while maintaining biologically meaningful accuracy. Although segmentation models exhibit under-segmentation in smaller chambers due to reduced voxel fidelity and subtle inter-chamber connectivity, the chamber-ordering algorithm remains robust, achieving consistent reconstruction of developmental trajectories even under partial segmentation. This work provides the first fully automated and reproducible pipeline for digital foraminiferal growth analysis, establishing a foundation for large-scale, data-driven ecological studies.
TACO: Trajectory-Aware Controller Optimization for Quadrotors	2025-11-03	Show Controller performance in quadrotor trajectory tracking depends heavily on parameter tuning, yet standard approaches often rely on fixed, manually tuned parameters that sacrifice task-specific performance. We present Trajectory-Aware Controller Optimization (TACO), a framework that adapts controller parameters online based on the upcoming reference trajectory and current quadrotor state. TACO employs a learned predictive model and a lightweight optimization scheme to optimize controller gains in real time with respect to a broad class of trajectories, and can also be used to adapt trajectories to improve dynamic feasibility while respecting smoothness constraints. To enable large-scale training, we also introduce a parallelized quadrotor simulator supporting fast data collection on diverse trajectories. Experiments on a variety of trajectory types show that TACO outperforms conventional, static parameter tuning while operating orders of magnitude faster than black-box optimization baselines, enabling practical real-time deployment on a physical quadrotor. Furthermore, we show that adapting trajectories using TACO significantly reduces the tracking error obtained by the quadrotor.	8 pag... 8 pages, 6 figures. In submission to ICRA 2026
TraCS: Trajectory Collection in Continuous Space under Local Differential Privacy	2025-11-03	Show Trajectory collection is fundamental for location-based services but often involves sensitive information, such as users' daily activities, raising significant privacy concerns. Local Differential Privacy (LDP) provides strong privacy guarantees for users, even when the data collector is untrusted. Existing trajectory collection methods under LDP are limited to discrete location spaces, where the number of locations affects both privacy guarantees and trajectory utility. Moreover, many real-world scenarios, such as flying trajectories or sensor trajectories of wearable devices, operate in continuous location spaces, making existing methods inadequate. This paper shifts the focus from discrete to continuous spaces for trajectory collection under LDP. We propose two novel methods: TraCS-D, which perturbs the direction and distance of locations, and TraCS-C, which perturbs the Cartesian coordinates of locations. Both methods are theoretically and experimentally analyzed for trajectory utility in continuous spaces. TraCS can also be applied to discrete spaces by rounding perturbed locations to the nearest discrete points. In this case, TraCS's privacy and utility guarantees are independent of the number of locations in the space, and has only $\Theta(1)$ time complexity in each perturbation generation. Evaluation results on discrete location spaces validate the efficiency advantage and show that TraCS outperforms state-of-the-art methods with improved trajectory utility, especially for large privacy parameters.
SE-Agent: Self-Evolution Trajectory Optimization in Multi-Step Reasoning with LLM-Based Agents	2025-11-03	Show Large Language Model (LLM)-based agents have recently shown impressive capabilities in complex reasoning and tool use via multi-step interactions with their environments. While these agents have the potential to tackle complicated tasks, their problem-solving process, i.e., agents' interaction trajectory leading to task completion, remains underexploited. These trajectories contain rich feedback that can navigate agents toward the right directions for solving problems correctly. Although prevailing approaches, such as Monte Carlo Tree Search (MCTS), can effectively balance exploration and exploitation, they ignore the interdependence among various trajectories and lack the diversity of search spaces, which leads to redundant reasoning and suboptimal outcomes. To address these challenges, we propose SE-Agent, a Self-Evolution framework that enables Agents to optimize their reasoning processes iteratively. Our approach revisits and enhances former pilot trajectories through three key operations: revision, recombination, and refinement. This evolutionary mechanism enables two critical advantages: (1) it expands the search space beyond local optima by intelligently exploring diverse solution paths guided by previous trajectories, and (2) it leverages cross-trajectory inspiration to efficiently enhance performance while mitigating the impact of suboptimal reasoning paths. Through these mechanisms, SE-Agent achieves continuous self-evolution that incrementally improves reasoning quality. We evaluate SE-Agent on SWE-bench Verified to resolve real-world GitHub issues. Experimental results across five strong LLMs show that integrating SE-Agent delivers up to 55% relative improvement, achieving state-of-the-art performance among all open-source agents on SWE-bench Verified. Our code and demonstration materials are publicly available at https://github.com/JARVIS-Xs/SE-Agent.
JobHop: A Large-Scale Dataset of Career Trajectories	2025-11-03	Show Understanding labor market dynamics is essential for policymakers, employers, and job seekers. However, comprehensive datasets that capture real-world career trajectories are scarce. In this paper, we introduce JobHop, a large-scale public dataset derived from anonymized resumes provided by VDAB, the public employment service in Flanders, Belgium. Utilizing Large Language Models (LLMs), we process unstructured resume data to extract structured career information, which is then normalized to standardized ESCO occupation codes using a multi-label classification model. This results in a rich dataset of over 1.67 million work experiences, extracted from and grouped into more than 361,000 user resumes and mapped to standardized ESCO occupation codes, offering valuable insights into real-world occupational transitions. This dataset enables diverse applications, such as analyzing labor market mobility, job stability, and the effects of career breaks on occupational transitions. It also supports career path prediction and other data-driven decision-making processes. To illustrate its potential, we explore key dataset characteristics, including job distributions, career breaks, and job transitions, demonstrating its value for advancing labor market research.
HGFreNet: Hop-hybrid GraphFomer for 3D Human Pose Estimation with Trajectory Consistency in Frequency Domain	2025-11-03	Show 2D-to-3D human pose lifting is a fundamental challenge for 3D human pose estimation in monocular video, where graph convolutional networks (GCNs) and attention mechanisms have proven to be inherently suitable for encoding the spatial-temporal correlations of skeletal joints. However, depth ambiguity and errors in 2D pose estimation lead to incoherence in the 3D trajectory. Previous studies have attempted to restrict jitters in the time domain, for instance, by constraining the differences between adjacent frames while neglecting the global spatial-temporal correlations of skeletal joint motion. To tackle this problem, we design HGFreNet, a novel GraphFormer architecture with hop-hybrid feature aggregation and 3D trajectory consistency in the frequency domain. Specifically, we propose a hop-hybrid graph attention (HGA) module and a Transformer encoder to model global joint spatial-temporal correlations. The HGA module groups all $k$-hop neighbors of a skeletal joint into a hybrid group to enlarge the receptive field and applies the attention mechanism to discover the latent correlations of these groups globally. We then exploit global temporal correlations by constraining trajectory consistency in the frequency domain. To provide 3D information for depth inference across frames and maintain coherence over time, a preliminary network is applied to estimate the 3D pose. Extensive experiments were conducted on two standard benchmark datasets: Human3.6M and MPI-INF-3DHP. The results demonstrate that the proposed HGFreNet outperforms state-of-the-art (SOTA) methods in terms of positional accuracy and temporal consistency.
Flight Delay Prediction via Cross-Modality Adaptation of Large Language Models and Aircraft Trajectory Representation	2025-11-03	Show Flight delay prediction has become a key focus in air traffic management, as delays highlight inefficiencies that impact overall network performance. This paper presents a lightweight large language model-based multimodal flight delay prediction, formulated from the perspective of air traffic controllers monitoring aircraft delay after entering the terminal area. The approach integrates trajectory representations with textual aeronautical information, including flight information, weather reports, and aerodrome notices, by adapting trajectory data into the language modality to capture airspace conditions. The experiments show that the model consistently achieves sub-minute prediction error by effectively leveraging contextual information related to the sources of delay, fulfilling the operational standard for minute-level precision. The framework demonstrates that linguistic understanding, when combined with cross-modality adaptation of trajectory data, enhances delay prediction. Moreover, the approach shows practicality and potential scalability for real-world operations, supporting real-time updates that refine predictions upon receiving new operational information.	Prepr... Preprint submitted to Aerospace Science and Technology (Elsevier) for possible publication
Modeling Microenvironment Trajectories on Spatial Transcriptomics with NicheFlow	2025-11-02	Show Understanding the evolution of cellular microenvironments in spatiotemporal data is essential for deciphering tissue development and disease progression. While experimental techniques like spatial transcriptomics now enable high-resolution mapping of tissue organization across space and time, current methods that model cellular evolution operate at the single-cell level, overlooking the coordinated development of cellular states in a tissue. We introduce NicheFlow, a flow-based generative model that infers the temporal trajectory of cellular microenvironments across sequential spatial slides. By representing local cell neighborhoods as point clouds, NicheFlow jointly models the evolution of cell states and spatial coordinates using optimal transport and Variational Flow Matching. Our approach successfully recovers both global spatial architecture and local microenvironment composition across diverse spatiotemporal datasets, from embryonic to brain development.	37 pa... 37 pages, 15 figures, to appear in NeurIPS 2025
Robust Trajectory Generation and Control for Quadrotor Motion Planning with Field-of-View Control Barrier Certification	2025-11-02	Show Many approaches to multi-robot coordination are susceptible to failure due to communication loss and uncertainty in estimation. We present a real-time communication-free distributed navigation algorithm certified by control barrier functions, that models and controls the onboard sensing behavior to keep neighbors in the limited field of view for position estimation. The approach is robust to temporary tracking loss and directly synthesizes control to stabilize visual contact through control Lyapunov-barrier functions. The main contributions of this paper are a continuous-time robust trajectory generation and control method certified by control barrier functions for distributed multi-robot systems and a discrete optimization procedure, namely, MPC-CBF, to approximate the certified controller. In addition, we propose a linear surrogate of high-order control barrier function constraints and use sequential quadratic programming to solve MPC-CBF efficiently.	8 pag... 8 pages, 8 figures, 3 tables, accepted to RA-L 2025
Co-MTP: A Cooperative Trajectory Prediction Framework with Multi-Temporal Fusion for Autonomous Driving	2025-11-02	Show Vehicle-to-everything technologies (V2X) have become an ideal paradigm to extend the perception range and see through the occlusion. Exiting efforts focus on single-frame cooperative perception, however, how to capture the temporal cue between frames with V2X to facilitate the prediction task even the planning task is still underexplored. In this paper, we introduce the Co-MTP, a general cooperative trajectory prediction framework with multi-temporal fusion for autonomous driving, which leverages the V2X system to fully capture the interaction among agents in both history and future domains to benefit the planning. In the history domain, V2X can complement the incomplete history trajectory in single-vehicle perception, and we design a heterogeneous graph transformer to learn the fusion of the history feature from multiple agents and capture the history interaction. Moreover, the goal of prediction is to support future planning. Thus, in the future domain, V2X can provide the prediction results of surrounding objects, and we further extend the graph transformer to capture the future interaction among the ego planning and the other vehicles' intentions and obtain the final future scenario state under a certain planning action. We evaluate the Co-MTP framework on the real-world dataset V2X-Seq, and the results show that Co-MTP achieves state-of-the-art performance and that both history and future fusion can greatly benefit prediction.	8 pag... 8 pages, 3 figures, ICRA 2025
Dynamic Population Distribution Aware Human Trajectory Generation with Diffusion Model	2025-11-02	Show Human trajectory data is crucial in urban planning, traffic engineering, and public health. However, directly using real-world trajectory data often faces challenges such as privacy concerns, data acquisition costs, and data quality. A practical solution to these challenges is trajectory generation, a method developed to simulate human mobility behaviors. Existing trajectory generation methods mainly focus on capturing individual movement patterns but often overlook the influence of population distribution on trajectory generation. In reality, dynamic population distribution reflects changes in population density across different regions, significantly impacting individual mobility behavior. Thus, we propose a novel trajectory generation framework based on a diffusion model, which integrates the dynamic population distribution constraints to guide high-fidelity generation outcomes. Specifically, we construct a spatial graph to enhance the spatial correlation of trajectories. Then, we design a dynamic population distribution aware denoising network to capture the spatiotemporal dependencies of human mobility behavior as well as the impact of population distribution in the denoising process. Extensive experiments show that the trajectories generated by our model can resemble real-world trajectories in terms of some critical statistical metrics, outperforming state-of-the-art algorithms by over 54%.
ACTIVE: Continuous Similarity Search for Vessel Trajectories	2025-11-02	Show Publicly available vessel trajectory data is emitted continuously from the global AIS system. Continuous trajectory similarity search on this data has applications in, e.g., maritime navigation and safety. Existing proposals typically assume an offline setting and focus on finding similarities between complete trajectories. Such proposals are less effective when applied to online scenarios, where similarity comparisons must be performed continuously as new trajectory data arrives and trajectories evolve. We therefore propose a real-time continuous trajectory similarity search method for vessels (ACTIVE). We introduce a novel similarity measure, object-trajectory real-time distance, that emphasizes the anticipated future movement trends of vessels, enabling more predictive and forward-looking comparisons. Next, we propose an efficient continuous similar trajectory search (CSTS) algorithm together with a segment-based vessel trajectory index and a variety of search space pruning strategies that reduce unnecessary computations during the continuous similarity search, thereby further improving efficiency. Extensive experiments on two large real-world AIS datasets offer evidence that ACTIVE is capable of outperforming state-of-the-art methods considerably. ACTIVE significantly reduces index construction costs and index size while achieving a 70% reduction in terms of query time and a 60% increase in terms of hit rate.
SOCRATES: Simulation Optimization with Correlated Replicas and Adaptive Trajectory Evaluations	2025-11-01	Show The field of simulation optimization (SO) encompasses various methods developed to optimize complex, expensive-to-sample stochastic systems. Established methods include, but are not limited to, ranking-and-selection for finite alternatives and surrogate-based methods for continuous domains, with broad applications in engineering and operations management. The recent advent of large language models (LLMs) offers a new paradigm for exploiting system structure and automating the strategic selection and composition of these established SO methods into a tailored optimization procedure. This work introduces SOCRATES (Simulation Optimization with Correlated Replicas and Adaptive Trajectory Evaluations), a novel two-stage procedure that leverages LLMs to automate the design of tailored SO algorithms. The first stage constructs an ensemble of digital replicas of the real system. An LLM is employed to implement causal discovery from a textual description of the system, generating a structural `skeleton' that guides the sample-efficient learning of the replicas. In the second stage, this replica ensemble is used as an inexpensive testbed to evaluate a set of baseline SO algorithms. An LLM then acts as a meta-optimizer, analyzing the performance trajectories of these algorithms to iteratively revise and compose a final, hybrid optimization schedule. This schedule is designed to be adaptive, with the ability to be updated during the final execution on the real system when the optimization performance deviates from expectations. By integrating LLM-driven reasoning with LLM-assisted trajectory-aware meta-optimization, SOCRATES creates an effective and sample-efficient solution for complex SO optimization problems.
Learning an Efficient Optimizer via Hybrid-Policy Sub-Trajectory Balance	2025-11-01	Show Recent advances in generative modeling enable neural networks to generate weights without relying on gradient-based optimization. However, current methods are limited by issues of over-coupling and long-horizon. The former tightly binds weight generation with task-specific objectives, thereby limiting the flexibility of the learned optimizer. The latter leads to inefficiency and low accuracy during inference, caused by the lack of local constraints. In this paper, we propose Lo-Hp, a decoupled two-stage weight generation framework that enhances flexibility through learning various optimization policies. It adopts a hybrid-policy sub-trajectory balance objective, which integrates on-policy and off-policy learning to capture local optimization policies. Theoretically, we demonstrate that learning solely local optimization policies can address the long-horizon issue while enhancing the generation of global optimal weights. In addition, we validate Lo-Hp's superior accuracy and inference efficiency in tasks that require frequent weight updates, such as transfer learning, few-shot learning, domain generalization, and large language model adaptation.
Listwise Preference Diffusion Optimization for User Behavior Trajectories Prediction	2025-11-01	Show Forecasting multi-step user behavior trajectories requires reasoning over structured preferences across future actions, a challenge overlooked by traditional sequential recommendation. This problem is critical for applications such as personalized commerce and adaptive content delivery, where anticipating a user's complete action sequence enhances both satisfaction and business outcomes. We identify an essential limitation of existing paradigms: their inability to capture global, listwise dependencies among sequence items. To address this, we formulate User Behavior Trajectory Prediction (UBTP) as a new task setting that explicitly models long-term user preferences. We introduce Listwise Preference Diffusion Optimization (LPDO), a diffusion-based training framework that directly optimizes structured preferences over entire item sequences. LPDO incorporates a Plackett-Luce supervision signal and derives a tight variational lower bound aligned with listwise ranking likelihoods, enabling coherent preference generation across denoising steps and overcoming the independent-token assumption of prior diffusion methods. To rigorously evaluate multi-step prediction quality, we propose the task-specific metric Sequential Match (SeqMatch), which measures exact trajectory agreement, and adopt Perplexity (PPL), which assesses probabilistic fidelity. Extensive experiments on real-world user behavior benchmarks demonstrate that LPDO consistently outperforms state-of-the-art baselines, establishing a new benchmark for structured preference learning with diffusion models.
OmniTrack++: Omnidirectional Multi-Object Tracking by Learning Large-FoV Trajectory Feedback	2025-11-01	Show This paper investigates Multi-Object Tracking (MOT) in panoramic imagery, which introduces unique challenges including a 360{\deg} Field of View (FoV), resolution dilution, and severe view-dependent distortions. Conventional MOT methods designed for narrow-FoV pinhole cameras generalize unsatisfactorily under these conditions. To address panoramic distortion, large search space, and identity ambiguity under a 360{\deg} FoV, OmniTrack++ adopts a feedback-driven framework that progressively refines perception with trajectory cues. A DynamicSSM block first stabilizes panoramic features, implicitly alleviating geometric distortion. On top of normalized representations, FlexiTrack Instances use trajectory-informed feedback for flexible localization and reliable short-term association. To ensure long-term robustness, an ExpertTrack Memory consolidates appearance cues via a Mixture-of-Experts design, enabling recovery from fragmented tracks and reducing identity drift. Finally, a Tracklet Management module adaptively switches between end-to-end and tracking-by-detection modes according to scene dynamics, offering a balanced and scalable solution for panoramic MOT. To support rigorous evaluation, we establish the EmboTrack benchmark, a comprehensive dataset for panoramic MOT that includes QuadTrack, captured with a quadruped robot, and BipTrack, collected with a bipedal wheel-legged robot. Together, these datasets span wide-angle environments and diverse motion patterns, providing a challenging testbed for real-world panoramic perception. Extensive experiments on JRDB and EmboTrack demonstrate that OmniTrack++ achieves state-of-the-art performance, yielding substantial HOTA improvements of +25.5% on JRDB and +43.07% on QuadTrack over the original OmniTrack. Datasets and code will be made publicly available at https://github.com/xifen523/OmniTrack.	Exten... Extended version of CVPR 2025 paper arXiv:2503.04565. Datasets and code will be made publicly available at https://github.com/xifen523/OmniTrack
Space Object Detection using Multi-frame Temporal Trajectory Completion Method	2025-11-01	Show Space objects in Geostationary Earth Orbit (GEO) present significant detection challenges in optical imaging due to weak signals, complex stellar backgrounds, and environmental interference. In this paper, we enhance high-frequency features of GEO targets while suppressing background noise at the single-frame level through wavelet transform. Building on this, we propose a multi-frame temporal trajectory completion scheme centered on the Hungarian algorithm for globally optimal cross-frame matching. To effectively mitigate missing and false detections, a series of key steps including temporal matching and interpolation completion, temporal-consistency-based noise filtering, and progressive trajectory refinement are designed in the post-processing pipeline. Experimental results on the public SpotGEO dataset demonstrate the effectiveness of the proposed method, achieving an F_1 score of 90.14%.
Reasoning Trajectories for Socratic Debugging of Student Code: From Misconceptions to Contradictions and Updated Beliefs	2025-11-01	Show In Socratic debugging, instructors guide students towards identifying and fixing a bug on their own, instead of providing the bug fix directly. Most novice programmer bugs are caused by programming misconceptions, namely false beliefs about a programming concept. In this context, Socratic debugging can be formulated as a guided Reasoning Trajectory (RT) leading to a statement about the program behavior that contradicts the bug-causing misconception. Upon reaching this statement, the ensuing cognitive dissonance leads the student to first identify and then update their false belief. In this paper, we introduce the task of reasoning trajectory generation, together with a dataset of debugging problems manually annotated with RTs. We then describe LLM-based solutions for generating RTs and Socratic conversations that are anchored on them. A large-scale LLM-as-judge evaluation shows that frontier models can generate up to 91% correct reasoning trajectories and 98.7% valid conversation turns.	25 pa... 25 pages, 2 tables, 13 figures
X-TRACK: Physics-Aware xLSTM for Realistic Vehicle Trajectory Prediction	2025-10-31	Show Recent advancements in Recurrent Neural Network (RNN) architectures, particularly the Extended Long Short Term Memory (xLSTM), have addressed the limitations of traditional Long Short Term Memory (LSTM) networks by introducing exponential gating and enhanced memory structures. These improvements make xLSTM suitable for time-series prediction tasks as they exhibit the ability to model long-term temporal dependencies better than LSTMs. Despite their potential, these xLSTM-based models remain largely unexplored in the context of vehicle trajectory prediction. Therefore, this paper introduces a novel xLSTM-based vehicle trajectory prediction framework, X-TRAJ, and its physics-aware variant, X-TRACK (eXtended LSTM for TRAjectory prediction Constraint by Kinematics), which explicitly integrates vehicle motion kinematics into the model learning process. By introducing physical constraints, the proposed model generates realistic and feasible trajectories. A comprehensive evaluation on the highD and NGSIM datasets demonstrates that X-TRACK outperforms state-of-the-art baselines.
Understanding Code Agent Behaviour: An Empirical Study of Success and Failure Trajectories	2025-10-31	Show The increasing deployment of Large Language Model (LLM) agents for complex software engineering tasks has created a need to understand their problem-solving behaviours beyond simple success metrics. While these agents demonstrate impressive capabilities in automated issue resolution, their decision-making processes remain largely opaque. This paper presents an empirical study of agent trajectories, namely the execution traces capturing the steps agents take when attempting to resolve software issues. We analyse trajectories from three state-of-the-art code agents (OpenHands, SWE-agent, and Prometheus) on the SWE-Bench benchmark, examining both successful and failed attempts. Our investigation reveals several key insights into agent behaviour. First, we identify how distinct problem-solving strategies, such as defensive programming and context gathering, enable success in different scenarios. Second, we find that failed trajectories are consistently longer and exhibit higher variance than successful ones, with failure patterns differing significantly between agents. Third, our fault localisation analysis shows that while most trajectories correctly identify problematic files (72-81% even in failures), success depends more on achieving approximate rather than exact code modifications. These and other findings unveiled by our study, provide a foundation for understanding agent behaviour through trajectory analysis, contributing to the development of more robust and interpretable autonomous software engineering systems.
Dynamic Model Selection for Trajectory Prediction via Pairwise Ranking and Meta-Features	2025-10-31	Show Recent deep trajectory predictors (e.g., Jiang et al., 2023; Zhou et al., 2022) have achieved strong average accuracy but remain unreliable in complex long-tail driving scenarios. These limitations reveal the weakness of the prevailing "one-model-fits-all" paradigm, particularly in safety-critical urban contexts where simpler physics-based models can occasionally outperform advanced networks (Kalman, 1960). To bridge this gap, we propose a dynamic multi-expert gating framework that adaptively selects the most reliable trajectory predictor among a physics-informed LSTM, a Transformer, and a fine-tuned GameFormer on a per-sample basis. Our method leverages internal model signals (meta-features) such as stability and uncertainty (Gal and Ghahramani, 2016), which we demonstrate to be substantially more informative than geometric scene descriptors. To the best of our knowledge, this is the first work to formulate trajectory expert selection as a pairwise-ranking problem over internal model signals (Burges et al., 2005), directly optimizing decision quality without requiring post-hoc calibration. Evaluated on the nuPlan-mini dataset (Caesar et al., 2021) with 1,287 samples, our LLM-enhanced tri-expert gate achieves a Final Displacement Error (FDE) of 2.567 m, representing a 9.5 percent reduction over GameFormer (2.835 m), and realizes 57.8 percent of the oracle performance bound. In open-loop simulations, after trajectory horizon alignment, the same configuration reduces FDE on left-turn scenarios by approximately 10 percent, demonstrating consistent improvements across both offline validation and open-loop evaluation. These results indicate that adaptive hybrid systems enhance trajectory reliability in safety-critical autonomous driving, providing a practical pathway beyond static single-model paradigms.
EF-3DGS: Event-Aided Free-Trajectory 3D Gaussian Splatting	2025-10-31	Show Scene reconstruction from casually captured videos has wide applications in real-world scenarios. With recent advancements in differentiable rendering techniques, several methods have attempted to simultaneously optimize scene representations (NeRF or 3DGS) and camera poses. Despite recent progress, existing methods relying on traditional camera input tend to fail in high-speed (or equivalently low-frame-rate) scenarios. Event cameras, inspired by biological vision, record pixel-wise intensity changes asynchronously with high temporal resolution, providing valuable scene and motion information in blind inter-frame intervals. In this paper, we introduce the event camera to aid scene construction from a casually captured video for the first time, and propose Event-Aided Free-Trajectory 3DGS, called EF-3DGS, which seamlessly integrates the advantages of event cameras into 3DGS through three key components. First, we leverage the Event Generation Model (EGM) to fuse events and frames, supervising the rendered views observed by the event stream. Second, we adopt the Contrast Maximization (CMax) framework in a piece-wise manner to extract motion information by maximizing the contrast of the Image of Warped Events (IWE), thereby calibrating the estimated poses. Besides, based on the Linear Event Generation Model (LEGM), the brightness information encoded in the IWE is also utilized to constrain the 3DGS in the gradient domain. Third, to mitigate the absence of color information of events, we introduce photometric bundle adjustment (PBA) to ensure view consistency across events and frames. We evaluate our method on the public Tanks and Temples benchmark and a newly collected real-world dataset, RealEv-DAVIS. Our project page is https://lbh666.github.io/ef-3dgs/.	Accep... Accepted to NeurIPS 2025,Project Page: https://lbh666.github.io/ef-3dgs/
A composition of simplified physics-based model with neural operator for trajectory-level seismic response predictions of structural systems	2025-10-31	Show Accurate prediction of nonlinear structural responses is essential for earthquake risk assessment and management. While high-fidelity nonlinear time history analysis provides the most comprehensive and accurate representation of the responses, it becomes computationally prohibitive for complex structural system models and repeated simulations under varying ground motions. To address this challenge, we propose a composite learning framework that integrates simplified physics-based models with a Fourier neural operator to enable efficient and accurate trajectory-level seismic response prediction. In the proposed architecture, a simplified physics-based model, obtained from techniques such as linearization, modal reduction, or solver relaxation, serves as a preprocessing operator to generate structural response trajectories that capture coarse dynamic characteristics. A neural operator is then trained to correct the discrepancy between these initial approximations and the true nonlinear responses, allowing the composite model to capture hysteretic and path-dependent behaviors. Additionally, a linear regression-based postprocessing scheme is introduced to further refine predictions and quantify associated uncertainty with negligible additional computational effort. The proposed approach is validated on three representative structural systems subjected to synthetic or recorded ground motions. Results show that the proposed approach consistently improves prediction accuracy over baseline models, particularly in data-scarce regimes. These findings demonstrate the potential of physics-guided operator learning for reliable and data-efficient modeling of nonlinear structural seismic responses.
MaskCaptioner: Learning to Jointly Segment and Caption Object Trajectories in Videos	2025-10-30	Show Dense Video Object Captioning (DVOC) is the task of jointly detecting, tracking, and captioning object trajectories in a video, requiring the ability to understand spatio-temporal details and describe them in natural language. Due to the complexity of the task and the high cost associated with manual annotation, previous approaches resort to disjoint training strategies, potentially leading to suboptimal performance. To circumvent this issue, we propose to generate captions about spatio-temporally localized entities leveraging a state-of-the-art VLM. By extending the LVIS and LV-VIS datasets with our synthetic captions (LVISCap and LV-VISCap), we train MaskCaptioner, an end-to-end model capable of jointly detecting, segmenting, tracking and captioning object trajectories. Moreover, with pretraining on LVISCap and LV-VISCap, MaskCaptioner achieves state-of-the-art DVOC results on three existing benchmarks, VidSTG, VLN and BenSMOT. The datasets and code are available at https://www.gabriel.fiastre.fr/maskcaptioner/.	20 pages, 8 figures
Wasserstein Regression as a Variational Approximation of Probabilistic Trajectories through the Bernstein Basis	2025-10-30	Show This paper considers the problem of regression over distributions, which is becoming increasingly important in machine learning. Existing approaches often ignore the geometry of the probability space or are computationally expensive. To overcome these limitations, a new method is proposed that combines the parameterization of probability trajectories using a Bernstein basis and the minimization of the Wasserstein distance between distributions. The key idea is to model a conditional distribution as a smooth probability trajectory defined by a weighted sum of Gaussian components whose parameters -- the mean and covariance -- are functions of the input variable constructed using Bernstein polynomials. The loss function is the averaged squared Wasserstein distance between the predicted Gaussian distributions and the empirical data, which takes into account the geometry of the distributions. An autodiff-based optimization method is used to train the model. Experiments on synthetic datasets that include complex trajectories demonstrated that the proposed method provides competitive approximation quality in terms of the Wasserstein distance, Energy Distance, and RMSE metrics, especially in cases of pronounced nonlinearity. The model demonstrates trajectory smoothness that is better than or comparable to alternatives and robustness to changes in data structure, while maintaining high interpretability due to explicit parameterization via control points. The developed approach represents a balanced solution that combines geometric accuracy, computational practicality, and interpretability. Prospects for further research include extending the method to non-Gaussian distributions, applying entropy regularization to speed up computations, and adapting the approach to working with high-dimensional data for approximating surfaces and more complex structures.
CorVS: Person Identification via Video Trajectory-Sensor Correspondence in a Real-World Warehouse	2025-10-30	Show Worker location data is key to higher productivity in industrial sites. Cameras are a promising tool for localization in logistics warehouses since they also offer valuable environmental contexts such as package status. However, identifying individuals with only visual data is often impractical. Accordingly, several prior studies identified people in videos by comparing their trajectories and wearable sensor measurements. While this approach has advantages such as independence from appearance, the existing methods may break down under real-world conditions. To overcome this challenge, we propose CorVS, a novel data-driven person identification method based on correspondence between visual tracking trajectories and sensor measurements. Firstly, our deep learning model predicts correspondence probabilities and reliabilities for every pair of a trajectory and sensor measurements. Secondly, our algorithm matches the trajectories and sensor measurements over time using the predicted probabilities and reliabilities. We developed a dataset with actual warehouse operations and demonstrated the method's effectiveness for real-world applications.	7 pag... 7 pages, 3 figures, accepted to IPIN 2025
Beyond Imitation: Constraint-Aware Trajectory Generation with Flow Matching For End-to-End Autonomous Driving	2025-10-30	Show Planning is a critical component of end-to-end autonomous driving. However, prevailing imitation learning methods often suffer from mode collapse, failing to produce diverse trajectory hypotheses. Meanwhile, existing generative approaches struggle to incorporate crucial safety and physical constraints directly into the generative process, necessitating an additional optimization stage to refine their outputs. To address these limitations, we propose CATG, a novel planning framework that leverages Constrained Flow Matching. Concretely, CATG explicitly models the flow matching process, which inherently mitigates mode collapse and allows for flexible guidance from various conditioning signals. Our primary contribution is the novel imposition of explicit constraints directly within the flow matching process, ensuring that the generated trajectories adhere to vital safety and kinematic rules. Secondly, CATG parameterizes driving aggressiveness as a control signal during generation, enabling precise manipulation of trajectory style. Notably, on the NavSim v2 challenge, CATG achieved 2nd place with an EPDMS score of 51.31 and was honored with the Innovation Award.
Loop Closure from Two Views: Revisiting PGO for Scalable Trajectory Estimation through Monocular Priors	2025-10-30	Show (Visual) Simultaneous Localization and Mapping (SLAM) remains a fundamental challenge in enabling autonomous systems to navigate and understand large-scale environments. Traditional SLAM approaches struggle to balance efficiency and accuracy, particularly in large-scale settings where extensive computational resources are required for scene reconstruction and Bundle Adjustment (BA). However, this scene reconstruction, in the form of sparse pointclouds of visual landmarks, is often only used within the SLAM system because navigation and planning methods require different map representations. In this work, we therefore investigate a more scalable Visual SLAM (VSLAM) approach without reconstruction, mainly based on approaches for two-view loop closures. By restricting the map to a sparse keyframed pose graph without dense geometry representations, our `2GO' system achieves efficient optimization with competitive absolute trajectory accuracy. In particular, we find that recent advancements in image matching and monocular depth priors enable very accurate trajectory optimization without BA. We conduct extensive experiments on diverse datasets, including large-scale scenarios, and provide a detailed analysis of the trade-offs between runtime, accuracy, and map size. Our results demonstrate that this streamlined approach supports real-time performance, scales well in map size and trajectory duration, and effectively broadens the capabilities of VSLAM for long-duration deployments to large environments.
MoTDiff: High-resolution Motion Trajectory estimation from a single blurred image using Diffusion models	2025-10-30	Show Accurate estimation of motion information is crucial in diverse computational imaging and computer vision applications. Researchers have investigated various methods to extract motion information from a single blurred image, including blur kernels and optical flow. However, existing motion representations are often of low quality, i.e., coarse-grained and inaccurate. In this paper, we propose the first high-resolution (HR) Motion Trajectory estimation framework using Diffusion models (MoTDiff). Different from existing motion representations, we aim to estimate an HR motion trajectory with high-quality from a single motion-blurred image. The proposed MoTDiff consists of two key components: 1) a new conditional diffusion framework that uses multi-scale feature maps extracted from a single blurred image as a condition, and 2) a new training method that can promote precise identification of a fine-grained motion trajectory, consistent estimation of overall shape and position of a motion path, and pixel connectivity along a motion trajectory. Our experiments demonstrate that the proposed MoTDiff can outperform state-of-the-art methods in both blind image deblurring and coded exposure photography applications.	10 pages, 6 figures
Adaptive Trajectory Refinement for Optimization-based Local Planning in Narrow Passages	2025-10-30	Show Trajectory planning for mobile robots in cluttered environments remains a major challenge due to narrow passages, where conventional methods often fail or generate suboptimal paths. To address this issue, we propose the adaptive trajectory refinement algorithm, which consists of two main stages. First, to ensure safety at the path-segment level, a segment-wise conservative collision test is applied, where risk-prone trajectory path segments are recursively subdivided until collision risks are eliminated. Second, to guarantee pose-level safety, pose correction based on penetration direction and line search is applied, ensuring that each pose in the trajectory is collision-free and maximally clear from obstacles. Simulation results demonstrate that the proposed method achieves up to 1.69x higher success rates and up to 3.79x faster planning times than state-of-the-art approaches. Furthermore, real-world experiments confirm that the robot can safely pass through narrow passages while maintaining rapid planning performance.
Process-Level Trajectory Evaluation for Environment Configuration in Software Engineering Agents	2025-10-29	Show Large language model-based agents show promise for software engineering, but environment configuration remains a bottleneck due to heavy manual effort and scarce large-scale, high-quality datasets. Existing benchmarks assess only end-to-end build/test success, obscuring where and why agents succeed or fail. We introduce the Environment Configuration Diagnosis Benchmark, Enconda-bench, which provides process-level trajectory assessment of fine-grained agent capabilities during environment setup-planning, perception-driven error diagnosis, feedback-driven repair, and action to execute final environment configuration. Our task instances are automatically constructed by injecting realistic README errors and are validated in Docker for scalable, high-quality evaluation. Enconda-bench combines process-level analysis with end-to-end executability to enable capability assessments beyond aggregate success rates. Evaluations across state-of-the-art LLMs and agent frameworks show that while agents can localize errors, they struggle to translate feedback into effective corrections, limiting end-to-end performance. To our knowledge, Enconda-bench is the first framework to provide process-level internal capability assessment for environment configuration, offering actionable insights for improving software engineering agents.
NeuroPathNet: Dynamic Path Trajectory Learning for Brain Functional Connectivity Analysis	2025-10-29	Show Understanding the evolution of brain functional networks over time is of great significance for the analysis of cognitive mechanisms and the diagnosis of neurological diseases. Existing methods often have difficulty in capturing the temporal evolution characteristics of connections between specific functional communities. To this end, this paper proposes a new path-level trajectory modeling framework (NeuroPathNet) to characterize the dynamic behavior of connection pathways between brain functional partitions. Based on medically supported static partitioning schemes (such as Yeo and Smith ICA), we extract the time series of connection strengths between each pair of functional partitions and model them using a temporal neural network. We validate the model performance on three public functional Magnetic Resonance Imaging (fMRI) datasets, and the results show that it outperforms existing mainstream methods in multiple indicators. This study can promote the development of dynamic graph learning methods for brain network analysis, and provide possible clinical applications for the diagnosis of neurological diseases.
Lookahead Tree-Based Rollouts for Enhanced Trajectory-Level Exploration in Reinforcement Learning with Verifiable Rewards	2025-10-29	Show Reinforcement Learning with Verifiable Rewards (RLVR), particularly with algorithms like Group Relative Policy Optimization (GRPO), has proven highly effective in enhancing the reasoning capabilities of large language models. However, a critical bottleneck in current pipelines lies in the limited diversity of sampled trajectories during group rollouts. Homogeneous trajectories and their associated rewards would diminish the return signals for policy updates, thereby hindering effective policy learning. This lack of diversity stems primarily from token-level stochastic sampling, where local variations are likely to collapse into near-identical reasoning paths. To address this limitation, we propose Lookahead Tree-Based Rollouts (LATR), a novel rollout strategy designed to explicitly promotes trajectory-level diversity by enforcing branching into different candidate tokens likely to yield distinct continuations. Specifically, LATR iteratively operates in three stages: (1) branching at high-uncertainty generation steps, (2) performing lookahead simulation for each new branch, and (3) pruning branches that exhibits prolonged similarity during simulation. Compared with stochastic Sampling, LATR accelerates policy learning by 131% on average and improves final pass@1 performance by 4.2% on both GRPO and Dynamic sAmpling Policy Optimization (DAPO) algorithms across different reasoning tasks. Our code and data are publicly available at https://github.com/starreeze/latr.
Time-varying Vector Field Compression with Preserved Critical Point Trajectories	2025-10-29	Show Scientific simulations and observations are producing vast amounts of time-varying vector field data, making it hard to store them for archival purposes and transmit them for analysis. Lossy compression is considered a promising approach to reducing these data because lossless compression yields low compression ratios that barely mitigate the problem. However, directly applying existing lossy compression methods to timevarying vector fields may introduce undesired distortions in critical-point trajectories, a crucial feature that encodes key properties of the vector field. In this work, we propose an efficient lossy compression framework that exactly preserves all critical-point trajectories in time-varying vector fields. Our contributions are threefold. First, we extend the theory for preserving critical points in space to preserving critical-point trajectories in space-time, and develop a compression framework to realize the functionality. Second, we propose a semi-Lagrange predictor to exploit the spatiotemporal correlations in advectiondominated regions, and combine it with the traditional Lorenzo predictor for improved compression efficiency. Third, we evaluate our method against state-of-the-art lossy and lossless compressors using four real-world scientific datasets. Experimental results demonstrate that the proposed method delivers up to 124.48X compression ratios while effectively preserving all critical-point trajectories. This compression ratio is up to 56.07X higher than that of the best lossless compressors, and none of the existing lossy compressors can preserve all critical-point trajectories at similar compression ratios.
FieldGen: From Teleoperated Pre-Manipulation Trajectories to Field-Guided Data Generation	2025-10-28	Show Large-scale and diverse datasets are vital for training robust robotic manipulation policies, yet existing data collection methods struggle to balance scale, diversity, and quality. Simulation offers scalability but suffers from sim-to-real gaps, while teleoperation yields high-quality demonstrations with limited diversity and high labor cost. We introduce FieldGen, a field-guided data generation framework that enables scalable, diverse, and high-quality real-world data collection with minimal human supervision. FieldGen decomposes manipulation into two stages: a pre-manipulation phase, allowing trajectory diversity, and a fine manipulation phase requiring expert precision. Human demonstrations capture key contact and pose information, after which an attraction field automatically generates diverse trajectories converging to successful configurations. This decoupled design combines scalable trajectory diversity with precise supervision. Moreover, FieldGen-Reward augments generated data with reward annotations to further enhance policy learning. Experiments demonstrate that policies trained with FieldGen achieve higher success rates and improved stability compared to teleoperation-based baselines, while significantly reducing human effort in long-term real-world data collection. Webpage is available at https://fieldgen.github.io/.	Webpa... Webpage: https://fieldgen.github.io/
MIMIC-Sepsis: A Curated Benchmark for Modeling and Learning from Sepsis Trajectories in the ICU	2025-10-28	Show Sepsis is a leading cause of mortality in intensive care units (ICUs), yet existing research often relies on outdated datasets, non-reproducible preprocessing pipelines, and limited coverage of clinical interventions. We introduce MIMIC-Sepsis, a curated cohort and benchmark framework derived from the MIMIC-IV database, designed to support reproducible modeling of sepsis trajectories. Our cohort includes 35,239 ICU patients with time-aligned clinical variables and standardized treatment data, including vasopressors, fluids, mechanical ventilation and antibiotics. We describe a transparent preprocessing pipeline-based on Sepsis-3 criteria, structured imputation strategies, and treatment inclusion-and release it alongside benchmark tasks focused on early mortality prediction, length-of-stay estimation, and shock onset classification. Empirical results demonstrate that incorporating treatment variables substantially improves model performance, particularly for Transformer-based architectures. MIMIC-Sepsis serves as a robust platform for evaluating predictive and sequential models in critical care research.
Flatness-based trajectory planning for 3D overhead cranes with friction compensation and collision avoidance	2025-10-28	Show This paper presents an optimal trajectory generation method for 3D overhead cranes by leveraging differential flatness. This framework enables the direct inclusion of complex physical and dynamic constraints, such as nonlinear friction and collision avoidance for both payload and rope. Our approach allows for aggressive movements by constraining payload swing only at the final point. A comparative simulation study validates our approach, demonstrating that neglecting dry friction leads to actuator saturation and collisions. The results show that friction modeling is a fundamental requirement for fast and safe crane trajectories.	8 pages, 11 figures
Trajectory Design for UAV-Based Low-Altitude Wireless Networks in Unknown Environments: A Digital Twin-Assisted TD3 Approach	2025-10-28	Show Unmanned aerial vehicles (UAVs) are emerging as key enablers for low-altitude wireless network (LAWN), particularly when terrestrial networks are unavailable. In such scenarios, the environmental topology is typically unknown; hence, designing efficient and safe UAV trajectories is essential yet challenging. To address this, we propose a digital twin (DT)-assisted training and deployment framework. In this framework, the UAV transmits integrated sensing and communication signals to provide communication services to ground users, while simultaneously collecting echoes that are uploaded to the DT server to progressively construct virtual environments (VEs). These VEs accelerate model training and are continuously updated with real-time UAV sensing data during deployment, supporting decision-making and enhancing flight safety. Based on this framework, we further develop a trajectory design scheme that integrates simulated annealing for efficient user scheduling with the twin-delayed deep deterministic policy gradient algorithm for continuous trajectory design, aiming to minimize mission completion time while ensuring obstacle avoidance. Simulation results demonstrate that the proposed approach achieves faster convergence, higher flight safety, and shorter mission completion time compared with baseline methods, providing a robust and efficient solution for LAWN deployment in unknown environments.	13 pages, 11 figures
ZTRS: Zero-Imitation End-to-end Autonomous Driving with Trajectory Scoring	2025-10-28	Show End-to-end autonomous driving maps raw sensor inputs directly into ego-vehicle trajectories to avoid cascading errors from perception modules and to leverage rich semantic cues. Existing frameworks largely rely on Imitation Learning (IL), which can be limited by sub-optimal expert demonstrations and covariate shift during deployment. On the other hand, Reinforcement Learning (RL) has recently shown potential in scaling up with simulations, but is typically confined to low-dimensional symbolic inputs (e.g. 3D objects and maps), falling short of full end-to-end learning from raw sensor data. We introduce ZTRS (Zero-Imitation End-to-End Autonomous Driving with Trajectory Scoring), a framework that combines the strengths of both worlds: sensor inputs without losing information and RL training for robust planning. To the best of our knowledge, ZTRS is the first framework that eliminates IL entirely by only learning from rewards while operating directly on high-dimensional sensor data. ZTRS utilizes offline reinforcement learning with our proposed Exhaustive Policy Optimization (EPO), a variant of policy gradient tailored for enumerable actions and rewards. ZTRS demonstrates strong performance across three benchmarks: Navtest (generic real-world open-loop planning), Navhard (open-loop planning in challenging real-world and synthetic scenarios), and HUGSIM (simulated closed-loop driving). Specifically, ZTRS achieves the state-of-the-art result on Navhard and outperforms IL-based baselines on HUGSIM. Code will be available at https://github.com/woxihuanjiangguo/ZTRS.
Dynamically-Consistent Trajectory Optimization for Legged Robots via Contact Point Decomposition	2025-10-28	Show To generate reliable motion for legged robots through trajectory optimization, it is crucial to simultaneously compute the robot's path and contact sequence, as well as accurately consider the dynamics in the problem formulation. In this paper, we present a phase-based trajectory optimization that ensures the feasibility of translational dynamics and friction cone constraints throughout the entire trajectory. Specifically, our approach leverages the superposition properties of linear differential equations to decouple the translational dynamics for each contact point, which operates under different phase sequences. Furthermore, we utilize the differentiation matrix of B{'e}zier polynomials to derive an analytical relationship between the robot's position and force, thereby ensuring the consistent satisfaction of translational dynamics. Additionally, by exploiting the convex closure property of B{'e}zier polynomials, our method ensures compliance with friction cone constraints. Using the aforementioned approach, the proposed trajectory optimization framework can generate dynamically reliable motions with various gait sequences for legged robots. We validate our framework using a quadruped robot model, focusing on the feasibility of dynamics and motion generation.	8 pag... 8 pages, 4 figures, IEEE ROBOTICS AND AUTOMATION LETTERS. PREPRINT VERSION. ACCEPTED OCTOBER, 2025
TrajAgent: An LLM-Agent Framework for Trajectory Modeling via Large-and-Small Model Collaboration	2025-10-28	Show Trajectory modeling, which includes research on trajectory data pattern mining and future prediction, has widespread applications in areas such as life services, urban transportation, and public administration. Numerous methods have been proposed to address specific problems within trajectory modeling. However, the heterogeneity of data and the diversity of trajectory tasks make effective and reliable trajectory modeling an important yet highly challenging endeavor, even for domain experts. In this paper, we propose TrajAgent, an agent framework powered by large language models, designed to facilitate robust and efficient trajectory modeling through automation modeling. This framework leverages and optimizes diverse specialized models to address various trajectory modeling tasks across different datasets effectively. In TrajAgent, we first develop UniEnv, an execution environment with a unified data and model interface, to support the execution and training of various models. Building on UniEnv, we introduce an agentic workflow designed for automatic trajectory modeling across various trajectory tasks and data. Furthermore, we introduce collaborative learning schema between LLM-based agents and small speciallized models, to enhance the performance of the whole framework effectively. Extensive experiments on five tasks using four real-world datasets demonstrate the effectiveness of TrajAgent in automated trajectory modeling, achieving a performance improvement of 2.38%-69.91% over baseline methods. The codes and data can be accessed via https://github.com/tsinghua-fib-lab/TrajAgent.	Accep... Accepted by NeurIPS 2025, https://github.com/tsinghua-fib-lab/TrajAgent
Predicting Barge Tow Size on Inland Waterways Using Vessel Trajectory Derived Features: Proof of Concept	2025-10-28	Show Accurate, real-time estimation of barge quantity on inland waterways remains a critical challenge due to the non-self-propelled nature of barges and the limitations of existing monitoring systems. This study introduces a novel method to use Automatic Identification System (AIS) vessel tracking data to predict the number of barges in tow using Machine Learning (ML). To train and test the model, barge instances were manually annotated from satellite scenes across the Lower Mississippi River. Labeled images were matched to AIS vessel tracks using a spatiotemporal matching procedure. A comprehensive set of 30 AIS-derived features capturing vessel geometry, dynamic movement, and trajectory patterns were created and evaluated using Recursive Feature Elimination (RFE) to identify the most predictive variables. Six regression models, including ensemble, kernel-based, and generalized linear approaches, were trained and evaluated. The Poisson Regressor model yielded the best performance, achieving a Mean Absolute Error (MAE) of 1.92 barges using 12 of the 30 features. The feature importance analysis revealed that metrics capturing vessel maneuverability such as course entropy, speed variability and trip length were most predictive of barge count. The proposed approach provides a scalable, readily implementable method for enhancing Maritime Domain Awareness (MDA), with strong potential applications in lock scheduling, port management, and freight planning. Future work will expand the proof of concept presented here to explore model transferability to other inland rivers with differing operational and environmental conditions.
SimpleVSF: VLM-Scoring Fusion for Trajectory Prediction of End-to-End Autonomous Driving	2025-10-28	Show End-to-end autonomous driving has emerged as a promising paradigm for achieving robust and intelligent driving policies. However, existing end-to-end methods still face significant challenges, such as suboptimal decision-making in complex scenarios. In this paper,we propose SimpleVSF (Simple VLM-Scoring Fusion), a novel framework that enhances end-to-end planning by leveraging the cognitive capabilities of Vision-Language Models (VLMs) and advanced trajectory fusion techniques. We utilize the conventional scorers and the novel VLM-enhanced scorers. And we leverage a robust weight fusioner for quantitative aggregation and a powerful VLM-based fusioner for qualitative, context-aware decision-making. As the leading approach in the ICCV 2025 NAVSIM v2 End-to-End Driving Challenge, our SimpleVSF framework demonstrates state-of-the-art performance, achieving a superior balance between safety, comfort, and efficiency.
Inferring Group Intent as a Cooperative Game. An NLP-based Framework for Trajectory Analysis using Graph Transformer Neural Network	2025-10-27	Show This paper studies group target trajectory intent as the outcome of a cooperative game where the complex-spatio trajectories are modeled using an NLP-based generative model. In our framework, the group intent is specified by the characteristic function of a cooperative game, and allocations for players in the cooperative game are specified by either the core, the Shapley value, or the nucleolus. The resulting allocations induce probability distributions that govern the coordinated spatio-temporal trajectories of the targets that reflect the group's underlying intent. We address two key questions: (1) How can the intent of a group trajectory be optimally formalized as the characteristic function of a cooperative game? (2) How can such intent be inferred from noisy observations of the targets? To answer the first question, we introduce a Fisher-information-based characteristic function of the cooperative game, which yields probability distributions that generate coordinated spatio-temporal patterns. As a generative model for these patterns, we develop an NLP-based generative model built on formal grammar, enabling the creation of realistic multi-target trajectory data. To answer the second question, we train a Graph Transformer Neural Network (GTNN) to infer group trajectory intent-expressed as the characteristic function of the cooperative game-from observational data with high accuracy. The self-attention function of the GTNN depends on the track estimates. Thus, the formulation and algorithms provide a multi-layer approach that spans target tracking (Bayesian signal processing) and the GTNN (for group intent inference).
Trajectory-Aware Air-to-Ground Channel Characterization for Low-Altitude UAVs Using MaMIMO Measurements	2025-10-27	Show This paper presents a comprehensive measurement-based trajectory-aware characterization of low-altitude Air-to-Ground (A2G) channels in a suburban environment. A 64-element Massive Multi-Input Multi-Output (MaMIMO) array was used to capture channels for three trajectories of an Uncrewed Aerial Vehicle (UAV), including two horizontal zig-zag flights at fixed altitudes and one vertical ascent, chosen to emulate AUE operations and to induce controlled azimuth and elevation sweeps for analyzing geometry-dependent propagation dynamics. We examine large-scale power variations and their correlation with geometric features, such as elevation, azimuth, and 3D distance, followed by an analysis of fading behavior through distribution fitting and Rician K-factor estimation. Furthermore, temporal non-stationarity is quantified using the Correlation Matrix Distance (CMD), and angular stationarity spans are utilized to demonstrate how channel characteristics change with the movement of the UAV. We also analyze Spectral Efficiency (SE) in relation to K-factor and Root Mean Square (RMS) delay spread, highlighting their combined influence on link performance. The results show that the elevation angle is the strongest predictor of the received power, with a correlation of more than 0.77 for each trajectory, while the Nakagami model best fits the small-scale fading. The K-factor increases from approximately 5 dB at low altitudes to over 15 dB at higher elevations, indicating stronger LoS dominance. Non-stationarity patterns are highly trajectory- and geometry-dependent, with azimuth most affected in horizontal flights and elevation during vertical flight. These findings offer valuable insights for modeling and improving UAV communication channels in 6G Non-Terrestrial Networks (NTNs).	Submi... Submitted to IEEE Transactions on Vehicular Technology (IEEE TVT)
Full-Dynamics Real-Time Nonlinear Model Predictive Control of Heavy-Duty Hydraulic Manipulator for Trajectory Tracking Tasks	2025-10-27	Show Heavy-duty hydraulic manipulators (HHMs) operate under strict physical and safety-critical constraints due to their large size, high power, and complex nonlinear dynamics. Ensuring that both joint-level and end-effector trajectories remain compliant with actuator capabilities, such as force, velocity, and position limits, is essential for safe and reliable operation, yet remains largely underexplored in real-time control frameworks. This paper presents a nonlinear model predictive control (NMPC) framework designed to guarantee constraint satisfaction throughout the full nonlinear dynamics of HHMs, while running at a real-time control frequency of 1 kHz. The proposed method combines a multiple-shooting strategy with real-time sensor feedback, and is supported by a robust low-level controller based on virtual decomposition control (VDC) for precise joint tracking. Experimental validation on a full-scale hydraulic manipulator shows that the NMPC framework not only enforces actuator constraints at the joint level, but also ensures constraint-compliant motion in Cartesian space for the end-effector. These results demonstrate the method's capability to deliver high-accuracy trajectory tracking while strictly respecting safety-critical limits, setting a new benchmark for real-time control in large-scale hydraulic systems.	This ... This work has been submitted for possible publication in IEEE
Payload trajectory tracking control for aerial transportation systems with cable length online optimization	2025-10-27	Show Cable-suspended aerial transportation systems are employed extensively across various industries. The capability to flexibly adjust the relative position between the multirotor and the payload has spurred growing interest in the system equipped with variable-length cable, promising broader application potential. Compared to systems with fixed-length cables, introducing the variable-length cable adds a new degree of freedom. However, it also results in increased nonlinearity and more complex dynamic coupling among the multirotor, the cable and the payload, posing significant challenges in control design. This paper introduces a backstepping control strategy tailored for aerial transportation systems with variable-length cable, designed to precisely track the payload trajectory while dynamically adjusting cable length. Then, a cable length generator has been developed that achieves online optimization of the cable length while satisfying state constraints, thus balancing the multirotor's motion and cable length changes without the need for manual trajectory planning. The asymptotic stability of the closed-loop system is guaranteed through Lyapunov techniques and the growth restriction condition. Finally, simulation results confirm the efficacy of the proposed method in managing trajectory tracking and cable length adjustments effectively.
Predicting symbolic ODEs from multiple trajectories	2025-10-27	Show We introduce MIO, a transformer-based model for inferring symbolic ordinary differential equations (ODEs) from multiple observed trajectories of a dynamical system. By combining multiple instance learning with transformer-based symbolic regression, the model effectively leverages repeated observations of the same system to learn more generalizable representations of the underlying dynamics. We investigate different instance aggregation strategies and show that even simple mean aggregation can substantially boost performance. MIO is evaluated on systems ranging from one to four dimensions and under varying noise levels, consistently outperforming existing baselines.	Publi... Published at: 39th Conference on Neural Information Processing Systems (NeurIPS 2025) Workshop: Machine Learning and the Physical Sciences
DRO-Based Computation Offloading and Trajectory Design for Low-Altitude Networks	2025-10-27	Show The low-altitude networks (LANs) integrating unmanned aerial vehicles (UAVs) and high-altitude platforms (HAPs) have become a promising solution for the rising computation demands. However, the uncertain task sizes and high mobility of UAVs pose great challenges to guarantee the quality of service. To address these issues, we propose an LAN architecture where UAVs and HAPs collaboratively provide computation offloading for ground users. Moreover, the uncertainty sets are constructed to characterize the uncertain task size, and a distributionally robust optimization problem is formulated to minimize the worst-case delay by jointly optimizing the offloading decisions and UAV trajectories. To solve the mixed-integer min-max optimization problem, we design the distributionally robust computation offloading and trajectories optimization algorithm. Specifically, the original problem is figured out by iteratively solving the outerlayer and inner-layer problems. The convex outer-layer problem with probability distributions is solved by the optimization toolkit. As for the inner-layer mixed-integer problem, we employ the Benders decomposition. The decoupled master problem concerning the binary offloading decisions is solved by the integer solver, and UAV trajectories in the sub-problem are optimized via the successive convex approximation. Simulation results show the proposed algorithm outperforms traditional optimization methods in balancing the worst-case delay and robustness.
Limits of Generative Pre-Training in Structured EMR Trajectories with Irregular Sampling	2025-10-27	Show Foundation models refer to architectures trained on vast datasets using autoregressive pre-training from natural language processing to capture intricate patterns and motifs. They were originally developed to transfer such learned knowledge to downstream predictive tasks. Recently, however, some studies repurpose these learned representations for phenotype discovery without rigorous validation, risking superficially realistic but clinically incoherent embeddings. To test this mismatch, we trained two autoregressive models -- a sequence-to-sequence LSTM and a reduced Transformer -- on longitudinal ART for HIV and Acute Hypotension datasets. Controlled irregularity was added during training via random inter-visit gaps, while test sequences stayed complete. Patient-trajectory synthesis evaluated distributional and correlational fidelity. Both reproduced feature distributions but failed to preserve cross-feature structure -- showing that generative pre-training yields local realism but limited clinical coherence. These results highlight the need for domain-specific evaluation and support trajectory synthesis as a practical probe before fine-tuning or deployment.
MagicMotion: Controllable Video Generation with Dense-to-Sparse Trajectory Guidance	2025-10-26	Show Recent advances in video generation have led to remarkable improvements in visual quality and temporal coherence. Upon this, trajectory-controllable video generation has emerged to enable precise object motion control through explicitly defined spatial paths. However, existing methods struggle with complex object movements and multi-object motion control, resulting in imprecise trajectory adherence, poor object consistency, and compromised visual quality. Furthermore, these methods only support trajectory control in a single format, limiting their applicability in diverse scenarios. Additionally, there is no publicly available dataset or benchmark specifically tailored for trajectory-controllable video generation, hindering robust training and systematic evaluation. To address these challenges, we introduce MagicMotion, a novel image-to-video generation framework that enables trajectory control through three levels of conditions from dense to sparse: masks, bounding boxes, and sparse boxes. Given an input image and trajectories, MagicMotion seamlessly animates objects along defined trajectories while maintaining object consistency and visual quality. Furthermore, we present MagicData, a large-scale trajectory-controlled video dataset, along with an automated pipeline for annotation and filtering. We also introduce MagicBench, a comprehensive benchmark that assesses both video quality and trajectory control accuracy across different numbers of objects. Extensive experiments demonstrate that MagicMotion outperforms previous methods across various metrics. Our project page are publicly available at https://quanhaol.github.io/magicmotion-site.	Accep... Accepted by ICCV 2025
Zero-Shot Trajectory Planning for Signal Temporal Logic Tasks	2025-10-26	Show Signal Temporal Logic (STL) is a powerful specification language for describing complex temporal behaviors of continuous signals, making it well-suited for high-level robotic task descriptions. However, generating executable plans for STL tasks is challenging, as it requires consideration of the coupling between the task specification and the system dynamics. Existing approaches either follow a model-based setting that explicitly requires knowledge of the system dynamics or adopt a task-oriented data-driven approach to learn plans for specific tasks. In this work, we address the problem of generating executable STL plans for systems with unknown dynamics. We propose a hierarchical planning framework that enables zero-shot generalization to new STL tasks by leveraging only task-agnostic trajectory data during offline training. The framework consists of three key components: (i) decomposing the STL specification into several progresses and time constraints, (ii) searching for timed waypoints that satisfy all progresses under time constraints, and (iii) generating trajectory segments using a pre-trained diffusion model and stitching them into complete trajectories. We formally prove that our method guarantees STL satisfaction, and simulation results demonstrate its effectiveness in generating dynamically feasible trajectories across diverse long-horizon STL tasks.
Accelerated Gradient Methods for Nonconvex Optimization: Escape Trajectories From Strict Saddle Points and Convergence to Local Minima	2025-10-25	Show This paper considers the problem of understanding the behavior of a general class of accelerated gradient methods on smooth nonconvex functions. Motivated by some recent works that have proposed effective algorithms, based on Polyak's heavy ball method and the Nesterov accelerated gradient method, to achieve convergence to a local minimum of nonconvex functions, this work proposes a broad class of Nesterov-type accelerated methods and puts forth a rigorous study of these methods encompassing the escape from saddle points and convergence to local minima through both an asymptotic and a non-asymptotic analysis. In the asymptotic regime, this paper answers an open question of whether Nesterov's accelerated gradient method (NAG) with variable momentum parameter avoids strict saddle points almost surely. This work also develops two metrics of asymptotic rates of convergence and divergence, and evaluates these two metrics for several popular standard accelerated methods such as the NAG and Nesterov's accelerated gradient with constant momentum (NCM) near strict saddle points. In the non-asymptotic regime, this work provides an analysis that leads to the "linear" exit time estimates from strict saddle neighborhoods for trajectories of these accelerated methods as well the necessary conditions for the existence of such trajectories. Finally, this work studies a sub-class of accelerated methods that can converge in convex neighborhoods of nonconvex functions with a near optimal rate to a local minimum and at the same time this sub-class offers superior saddle-escape behavior compared to that of NAG.	122 p... 122 pages, 20 figures; accepted for publication in Foundations of Computational Mathematics (FoCM)
TrajGATFormer: A Graph-Based Transformer Approach for Worker and Obstacle Trajectory Prediction in Off-site Construction Environments	2025-10-25	Show As the demand grows within the construction industry for processes that are not only faster but also safer and more efficient, offsite construction has emerged as a solution, though it brings new safety risks due to the close interaction between workers, machinery, and moving obstacles. Predicting the future trajectories of workers and taking into account social and environmental factors is a crucial step for developing collision-avoidance systems to mitigate such risks. Traditional methods often struggle to adapt to the dynamic and unpredictable nature of construction environments. Many rely on simplified assumptions or require hand-crafted features, limiting their ability to respond to complex, real-time interactions between workers and moving obstacles. While recent data-driven methods have improved the modeling of temporal patterns, they still face challenges in capturing long-term behavior and accounting for the spatial and social context crucial to collision risk assessment. To address these limitations, this paper proposes a framework integrating YOLOv10n and DeepSORT for precise detection and tracking, along with two novel trajectory prediction models: TrajGATFormer and TrajGATFormer-Obstacle. YOLOv10n serves as the backbone for object detection, accurately identifying workers and obstacles in diverse scenes, while DeepSORT efficiently tracks them over time with unique IDs for continuity. Both models employ a transformer encoder-decoder with Graph Attention Networks (GAT) to capture temporal and spatial interactions. TrajGATFormer predicts worker trajectories with an ADE of 1.25 m and FDE of 2.3 m over a 4.8 s horizon, while TrajGATFormer-Obstacle extends prediction to both workers and obstacles, achieving higher accuracy (ADE 1.15 m, FDE 2.2 m). Comparative analysis shows both models outperform traditional methods, reducing ADE and FDE by up to 35% and 38%, respectively.
TRASE-NODEs: Trajectory Sensitivity-aware Neural Ordinary Differential Equations for Efficient Dynamic Modeling	2025-10-25	Show Modeling dynamical systems is crucial across the science and engineering fields for accurate prediction, control, and decision-making. Recently, machine learning (ML) approaches, particularly neural ordinary differential equations (NODEs), have emerged as a powerful tool for data-driven modeling of continuous-time dynamics. Nevertheless, standard NODEs require a large number of data samples to remain consistent under varying control inputs, posing challenges to generate sufficient simulated data and ensure the safety of control design. To address this gap, we propose trajectory-sensitivity-aware (TRASE-)NODEs, which construct an augmented system for both state and sensitivity, enabling simultaneous learning of their dynamics. This formulation allows the adjoint method to update gradients in a memory-efficient manner and ensures that control-input effects are captured in the learned dynamics. We evaluate TRASE-NODEs using damped oscillator and inverter-based resources (IBRs). The results show that TRASE-NODEs generalize better from the limited training data, yielding lower prediction errors than standard NODEs for both examples. The proposed framework offers a data-efficient, control-oriented modeling approach suitable for dynamic systems that require accurate trajectory sensitivity prediction.
Trajectory Optimization for Minimum Threat Exposure using Physics-Informed Neural Networks	2025-10-24	Show We apply a physics-informed neural network (PINN) to solve the two-point boundary value problem (BVP) arising from the necessary conditions postulated by Pontryagin's Minimum Principle for optimal control. Such BVPs are known to be numerically difficult to solve by traditional shooting methods due to extremely high sensitivity to initial guesses. In the light of recent successes in applying PINNs for solving high-dimensional differential equations, we develop a PINN to solve the problem of finding trajectories with minimum exposure to a spatiotemporal threat for a vehicle kinematic model. First, we implement PINNs that are trained to solve the BVP for a given pair of initial and final states for a given threat field. Next, we implement a PINN conditioned on the initial state for a given threat field, which eliminates the need for retraining for each initial state. We demonstrate that the PINN outputs satisfy the necessary conditions with low numerical error.	2025 ... 2025 Indian Control Conference
HRT1: One-Shot Human-to-Robot Trajectory Transfer for Mobile Manipulation	2025-10-23	Show We introduce a novel system for human-to-robot trajectory transfer that enables robots to manipulate objects by learning from human demonstration videos. The system consists of four modules. The first module is a data collection module that is designed to collect human demonstration videos from the point of view of a robot using an AR headset. The second module is a video understanding module that detects objects and extracts 3D human-hand trajectories from demonstration videos. The third module transfers a human-hand trajectory into a reference trajectory of a robot end-effector in 3D space. The last module utilizes a trajectory optimization algorithm to solve a trajectory in the robot configuration space that can follow the end-effector trajectory transferred from the human demonstration. Consequently, these modules enable a robot to watch a human demonstration video once and then repeat the same mobile manipulation task in different environments, even when objects are placed differently from the demonstrations. Experiments of different manipulation tasks are conducted on a mobile manipulator to verify the effectiveness of our system	14 pa... 14 pages, 11 figures and 3 tables. Project page is available at \url{https://irvlutd.github.io/HRT1/}
Towards Self-Evolving Benchmarks: Synthesizing Agent Trajectories via Test-Time Exploration under Validate-by-Reproduce Paradigm	2025-10-23	Show Recent advances in large language models (LLMs) and agent system designs have empowered agents with unprecedented levels of capability. However, existing agent benchmarks are showing a trend of rapid ceiling-hitting by newly developed agents, making it difficult to meet the demands for evaluating agent abilities. To address this problem, we propose the Trajectory-based Validated-by-Reproducing Agent-benchmark Complexity Evolution (TRACE) framework. This framework takes an original task from an existing benchmark and encourages agents to freely explore and evolve it into a new task with higher difficulty while recording validatable agent trajectories. The framework proceeds in three stages: (1) evolutionary proposal mining, which provides task evolution proposals through preliminary exploration and divergent thinking; (2) problem formation and free exploration, where proposals are conceptualized into feasible problem candidates and the agents then explore them freely while recording their execution trajectories; and (3) multi-level validation, which ensures that the evolved tasks are accompanied by validatable and reproducible trajectories. Experiments on the GAIA benchmark demonstrate that the TRACE framework consistently enhances task complexity while improving the reliability of correctness through validatable execution trajectories. In addition, our framework can successfully adapt to and improve reasoning datasets represented by AIME-2024. This work marks a paradigm shift from static, manually curated benchmarks to dynamic, self-evolving evaluation systems, providing a sustainable and challenging runway for agent development	This ... This is a work in progress due to methodology refinement and further evaluation
Blur2seq: Blind Deblurring and Camera Trajectory Estimation from a Single Camera Motion-blurred Image	2025-10-23	Show Motion blur caused by camera shake, particularly under large or rotational movements, remains a major challenge in image restoration. We propose a deep learning framework that jointly estimates the latent sharp image and the underlying camera motion trajectory from a single blurry image. Our method leverages the Projective Motion Blur Model (PMBM), implemented efficiently using a differentiable blur creation module compatible with modern networks. A neural network predicts a full 3D rotation trajectory, which guides a model-based restoration network trained end-to-end. This modular architecture provides interpretability by revealing the camera motion that produced the blur. Moreover, this trajectory enables the reconstruction of the sequence of sharp images that generated the observed blurry image. To further refine results, we optimize the trajectory post-inference via a reblur loss, improving consistency between the blurry input and the restored output. Extensive experiments show that our method achieves state-of-the-art performance on both synthetic and real datasets, particularly in cases with severe or spatially variant blur, where end-to-end deblurring networks struggle. Code and trained models are available at https://github.com/GuillermoCarbajal/Blur2Seq/
Simultaneous Stiffness and Trajectory Optimization for Energy Minimization of Pick-and-Place Tasks of SEA-Actuated Parallel Kinematic Manipulators	2025-10-23	Show A major field of industrial robot applications deals with repetitive tasks that alternate between operating points. For these so-called pick-and-place operations, parallel kinematic manipulators (PKM) are frequently employed. These tasks tend to automatically run for a long period of time and therefore minimizing energy consumption is always of interest. Recent research addresses this topic by the use of elastic elements and particularly series elastic actuators (SEA). This paper explores the possibilities of minimizing energy consumption of SEA actuated PKM performing pick-and-place tasks. The basic idea is to excite eigenmotions that result from the actuator springs and exploit their oscillating characteristics. To this end, a prescribed cyclic pick-and-place operation is analyzed and a dynamic model of SEA driven PKM is derived. Subsequently, an energy minimizing optimal control problem is formulated where operating trajectories as well as SEA stiffnesses are optimized simultaneously. Here, optimizing the actuator stiffness does not account for variable stiffness actuators. It serves as a tool for the design and dimensioning process. The hypothesis on energy reduction is tested on two (parallel) robot applications where redundant actuation is also addressed. The results confirm the validity of this approach.
Robot Path and Trajectory Planning Considering a Spatially Fixed TCP	2025-10-23	Show This paper presents a method for planning a trajectory in workspace coordinates using a spatially fixed tool center point (TCP), while taking into account the processing path on a part. This approach is beneficial if it is easier to move the part rather than moving the tool. Whether a mathematical description that defines the shape to be processed or single points from a design program are used, the robot path is finally represented using B-splines. The use of splines enables the path to be continuous with a desired degree, which finally leads to a smooth robot trajectory. While calculating the robot trajectory through prescribed orientation, additionally a given velocity at the TCP has to be considered. The procedure was validated on a real system using an industrial robot moving an arbitrary defined part.
Constrained Trajectory Optimization for Hybrid Dynamical Systems	2025-10-23	Show Hybrid dynamical systems pose significant challenges for effective planning and control, especially when additional constraints such as obstacle avoidance, state boundaries, and actuation limits are present. In this letter, we extend the recently proposed Hybrid iLQR method [1] to handle state and input constraints within an indirect optimization framework, aiming to preserve computational efficiency and ensure dynamic feasibility. Specifically, we incorporate two constraint handling mechanisms into the Hybrid iLQR: Discrete Barrier State and Augmented Lagrangian methods. Comprehensive simulations across various operational situations are conducted to evaluate and compare the performance of these extended methods in terms of convergence and their ability to handle infeasible starting trajectories. Results indicate that while the Discrete Barrier State approach is more computationally efficient, the Augmented Lagrangian method outperforms it in complex and real-world scenarios with infeasible initial trajectories.	6 pages 4 figures
Evaluating Video Models as Simulators of Multi-Person Pedestrian Trajectories	2025-10-23	Show Large-scale video generation models have demonstrated high visual realism in diverse contexts, spurring interest in their potential as general-purpose world simulators. Existing benchmarks focus on individual subjects rather than scenes with multiple interacting people. However, the plausibility of multi-agent dynamics in generated videos remains unverified. We propose a rigorous evaluation protocol to benchmark text-to-video (T2V) and image-to-video (I2V) models as implicit simulators of pedestrian dynamics. For I2V, we leverage start frames from established datasets to enable comparison with a ground truth video dataset. For T2V, we develop a prompt suite to explore diverse pedestrian densities and interactions. A key component is a method to reconstruct 2D bird's-eye view trajectories from pixel-space without known camera parameters. Our analysis reveals that leading models have learned surprisingly effective priors for plausible multi-agent behavior. However, failure modes like merging and disappearing people highlight areas for future improvement.	Prepr... Preprint, under review
PathFormer: A Transformer with 3D Grid Constraints for Digital Twin Robot-Arm Trajectory Generation	2025-10-23	Show Robotic arms require precise, task-aware trajectory planning, yet sequence models that ignore motion structure often yield invalid or inefficient executions. We present a Path-based Transformer that encodes robot motion with a 3-grid (where/what/when) representation and constraint-masked decoding, enforcing lattice-adjacent moves and workspace bounds while reasoning over task graphs and action order. Trained on 53,755 trajectories (80% train / 20% validation), the model aligns closely with ground truth -- 89.44% stepwise accuracy, 93.32% precision, 89.44% recall, and 90.40% F1 -- with 99.99% of paths legal by construction. Compiled to motor primitives on an xArm Lite 6 with a depth-camera digital twin, it attains up to 97.5% reach and 92.5% pick success in controlled tests, and 86.7% end-to-end success across 60 language-specified tasks in cluttered scenes, absorbing slips and occlusions via local re-grounding without global re-planning. These results show that path-structured representations enable Transformers to generate accurate, reliable, and interpretable robot trajectories, bridging graph-based planning and sequence-based learning and providing a practical foundation for general-purpose manipulation and sim-to-real transfer.	8 pag... 8 pages, 7 figures, 7 tables
SALT: Step-level Advantage Assignment for Long-horizon Agents via Trajectory Graph	2025-10-22	Show Large Language Models (LLMs) have demonstrated remarkable capabilities, enabling language agents to excel at single-turn tasks. However, their application to complex, multi-step, and long-horizon tasks remains challenging. While reinforcement learning (RL) offers a promising avenue for addressing these challenges, mainstream approaches typically rely solely on sparse, outcome-based rewards, a limitation that becomes especially problematic for group-based RL algorithms lacking critic models, such as Group Relative Policy Optimization (GRPO). In such methods, uniformly rewarding or penalizing all actions within a trajectory can lead to training instability and suboptimal policies, because beneficial and detrimental actions are often entangled across multi-step interactions. To address this challenge, we propose SALT, a novel and lightweight framework that provides a finer-grained advantage assignment, derived solely from outcome rewards. We achieve this by constructing a graph from trajectories of the same prompt, which allows us to quantify the quality of each step and assign advantages accordingly. Crucially, SALT is designed as a plug-and-play module that seamlessly integrates with existing group-based RL algorithms, requiring no modifications to the rollout procedure and introducing negligible computational overhead. Extensive experiments on the WebShop, ALFWorld, and AppWorld benchmarks with various model sizes demonstrate that SALT consistently improves performance. We also conduct a thorough analysis to validate the design choices behind SALT and offer actionable insights.
Trajectory learning for ensemble forecasts via the continuous ranked probability score: a Lorenz '96 case study	2025-10-22	Show This paper demonstrates the feasibility of trajectory learning for ensemble forecasts by employing the continuous ranked probability score (CRPS) as a loss function. Using the two-scale Lorenz '96 system as a case study, we develop and train both additive and multiplicative stochastic parametrizations to generate ensemble predictions. Results indicate that CRPS-based trajectory learning produces parametrizations that are both accurate and sharp. The resulting parametrizations are straightforward to calibrate and outperform derivative-fitting-based parametrizations in short-term forecasts. This approach is particularly promising for data assimilation applications due to its accuracy over short lead times.	21 pa... 21 pages, 11 figures. All comments are welcome!
WebGraphEval: Multi-Turn Trajectory Evaluation for Web Agents using Graph Representation	2025-10-22	Show Current evaluation of web agents largely reduces to binary success metrics or conformity to a single reference trajectory, ignoring the structural diversity present in benchmark datasets. We present WebGraphEval, a framework that abstracts trajectories from multiple agents into a unified, weighted action graph. This representation is directly compatible with benchmarks such as WebArena, leveraging leaderboard runs and newly collected trajectories without modifying environments. The framework canonically encodes actions, merges recurring behaviors, and applies structural analyses including reward propagation and success-weighted edge statistics. Evaluations across thousands of trajectories from six web agents show that the graph abstraction captures cross-model regularities, highlights redundancy and inefficiency, and identifies critical decision points overlooked by outcome-based metrics. By framing web interaction as graph-structured data, WebGraphEval establishes a general methodology for multi-path, cross-agent, and efficiency-aware evaluation of web agents.	39th ... 39th Conference on Neural Information Processing Systems (NeurIPS 2025) Workshop: Multi-Turn Interactions in Large Language Models
A representational framework for learning and encoding structurally enriched trajectories in complex agent environments	2025-10-21	Show The ability of artificial intelligence agents to make optimal decisions and generalise them to different domains and tasks is compromised in complex scenarios. One way to address this issue has focused on learning efficient representations of the world and on how the actions of agents affect them in state-action transitions. Whereas such representations are procedurally efficient, they lack structural richness. To address this problem, we propose to enhance the agent's ontology and extend the traditional conceptualisation of trajectories to provide a more nuanced view of task execution. Structurally Enriched Trajectories (SETs) extend the encoding of sequences of states and their transitions by incorporating hierarchical relations between objects, interactions, and affordances. SETs are built as multi-level graphs, providing a detailed representation of the agent dynamics and a transferable functional abstraction of the task. SETs are integrated into an architecture, Structurally Enriched Trajectory Learning and Encoding (SETLE), that employs a heterogeneous graph-based memory structure of multi-level relational dependencies essential for generalisation. We demonstrate that SETLE can support downstream tasks, enabling agents to recognise task relevant structural patterns across CREATE and MiniGrid environments. Finally, we integrate SETLE with reinforcement learning and show measurable improvements in downstream performance, including breakthrough success rates in complex, sparse-reward tasks.
Designing trajectories in the Earth-Moon system: a Levenberg-Marquardt approach	2025-10-21	Show Trajectory design in cislunar space under a High-Fidelity Ephemeris Model (HFEM) is pursued through a nonlinear optimization perspective anchored on the transition of solutions from lower fidelity models, namely the Circular Restricted Three-Body Problem (CR3BP). The optimization problem is posed in the likeness of a multiple-shooting approach, aiming for segment-to-segment continuity while tracking proximity to the original CR3BP structures. The analysis of various formulations leads to the selection of an unconstrained least-squares problem for further investigation. The nonlinear optimization problem is convexified and the use of the Levenberg-Marquardt algorithm, as an alternative to the minimum-norm update equation found in most literature, is investigated for its control over the update step and inherent robustness. Additional techniques such as adaptive weighting are employed to further consolidate the behavior of the proposed algorithm in challenging scenarios. Numerical trials evaluate the adequacy of the methodology presented and compare it to the minimum-norm baseline over various application cases, including the generation of quasi-periodic trajectories and orbital transfers between them. The proposed approach is found to outperform the baseline in applications where the initial guess is poor and the ease of including proximity constraints provides benefits in control over the shape of the converged solution.	Prepr... Preprint submitted to Advances in Space Research
Automated Wicket-Taking Delivery Segmentation and Weakness Detection in Cricket Videos Using OCR-Guided YOLOv8 and Trajectory Modeling	2025-10-21	Show This paper presents an automated system for cricket video analysis that leverages deep learning techniques to extract wicket-taking deliveries, detect cricket balls, and model ball trajectories. The system employs the YOLOv8 architecture for pitch and ball detection, combined with optical character recognition (OCR) for scorecard extraction to identify wicket-taking moments. Through comprehensive image preprocessing, including grayscale transformation, power transformation, and morphological operations, the system achieves robust text extraction from video frames. The pitch detection model achieved 99.5% mean Average Precision at 50% IoU (mAP50) with a precision of 0.999, while the ball detection model using transfer learning attained 99.18% mAP50 with 0.968 precision and 0.978 recall. The system enables trajectory modeling on detected pitches, providing data-driven insights for identifying batting weaknesses. Experimental results on multiple cricket match videos demonstrate the effectiveness of this approach for automated cricket analytics, offering significant potential for coaching and strategic decision-making.	6 fig... 6 figures, 5 tables, submitted to the 11th IEEE International Women in Engineering (WIE) Conference on Electrical and Computer Engineering 2025
TrajMamba: An Efficient and Semantic-rich Vehicle Trajectory Pre-training Model	2025-10-21	Show Vehicle GPS trajectories record how vehicles move over time, storing valuable travel semantics, including movement patterns and travel purposes. Learning travel semantics effectively and efficiently is crucial for real-world applications of trajectory data, which is hindered by two major challenges. First, travel purposes are tied to the functions of the roads and points-of-interest (POIs) involved in a trip. Such information is encoded in textual addresses and descriptions and introduces heavy computational burden to modeling. Second, real-world trajectories often contain redundant points, which harm both computational efficiency and trajectory embedding quality. To address these challenges, we propose TrajMamba, a novel approach for efficient and semantically rich vehicle trajectory learning. TrajMamba introduces a Traj-Mamba Encoder that captures movement patterns by jointly modeling both GPS and road perspectives of trajectories, enabling robust representations of continuous travel behaviors. It also incorporates a Travel Purpose-aware Pre-training procedure to integrate travel purposes into the learned embeddings without introducing extra overhead to embedding calculation. To reduce redundancy in trajectories, TrajMamba features a Knowledge Distillation Pre-training scheme to identify key trajectory points through a learnable mask generator and obtain effective compressed trajectory embeddings. Extensive experiments on two real-world datasets and three downstream tasks show that TrajMamba outperforms state-of-the-art baselines in both efficiency and accuracy.	Accep... Accepted by NeurIPS2025
Estimation of a Gas Diffusion Coefficient by Fitting Molecular Dynamics Trajectories to Finite-Difference Simulations	2025-10-21	Show A procedure is presented to estimate the diffusion coefficient of a uniform patch of argon gas in a uniform background of helium gas. Molecular Dynamics (MD) simulations of the two gases interacting through the Lennard-Jones potential are carried out using the LAMMPS software package. In addition, finite-difference (FD) calculations are used to solve the continuum diffusion equation for the argon concentration with a given diffusion coefficient. To contain the computational cost and facilitate data visualization, both MD and FD computations were done in two space dimensions. The MD argon trajectories were binned to the FD grid, and the optimal diffusion coefficient was estimated by minimizing the difference between the binned MD data and the FD solution with a nonlinear least squares procedure (Levenberg-Marquardt algorithm). Numerical results show the effect of the MD binning parameter and FD grid spacing. The estimated diffusion coefficient is compared to an experimental measurement.	17 pa... 17 pages, 5 figures, 2 tables
Adaptive Grid-Based Thompson Sampling for Efficient Trajectory Discovery	2025-10-20	Show Bayesian optimization (BO) is a powerful framework for estimating parameters of computationally expensive simulation models, particularly in settings where the likelihood is intractable and evaluations are costly. In stochastic models every simulation is run with a specific parameter set and an implicit or explicit random seed, where each parameter set and random seed combination generates an individual realization, or trajectory, sampled from an underlying random process. Existing BO approaches typically rely on summary statistics over the realizations, such as means, medians, or quantiles, potentially limiting their effectiveness when trajectory-level information is desired. We propose a trajectory-oriented Bayesian optimization method that incorporates a Gaussian process (GP) surrogate using both input parameters and random seeds as inputs, enabling direct inference at the trajectory level. Using a common random number (CRN) approach, we define a surrogate-based likelihood over trajectories and introduce an adaptive Thompson Sampling algorithm that refines a fixed-size input grid through likelihood-based filtering and Metropolis-Hastings-based densification. This approach concentrates computation on statistically promising regions of the input space while balancing exploration and exploitation. We apply the method to stochastic epidemic models, a simple compartmental and a more computationally demanding agent-based model, demonstrating improved sampling efficiency and faster identification of data-consistent trajectories relative to parameter-only inference.
STITCHER: Constrained Trajectory Planning in Complex Environments with Real-Time Motion Primitive Search	2025-10-20	Show Autonomous high-speed navigation through large, complex environments requires real-time generation of agile trajectories that are dynamically feasible, collision-free, and satisfy state or actuator constraints. Modern trajectory planning techniques primarily use numerical optimization, as they enable the systematic computation of high-quality, expressive trajectories that satisfy various constraints. However, stringent requirements on computation time and the risk of numerical instability can limit the use of optimization-based planners in safety-critical scenarios. This work presents an optimization-free planning framework called STITCHER that stitches short trajectory segments together with graph search to compute long-range, expressive, and near-optimal trajectories in real-time. STITCHER outperforms modern optimization-based planners through our innovative planning architecture and several algorithmic developments that make real-time planning possible. Extensive simulation testing is performed to analyze the algorithmic components that make up STITCHER, along with a thorough comparison with two state-of-the-art optimization planners. Simulation tests show that safe trajectories can be created within a few milliseconds for paths that span the entirety of two 50 m x 50 m environments. Hardware tests with a custom quadrotor verify that STITCHER can produce trackable paths in real-time while respecting nonconvex constraints, such as limits on tilt angle and motor forces, which are otherwise hard to include in optimization-based planners.
Intrinsic Dimensionality of Fermi-Pasta-Ulam-Tsingou High-Dimensional Trajectories Through Manifold Learning: A Linear Approach	2025-10-20	Show A data-driven approach based on unsupervised machine learning is proposed to infer the intrinsic dimension $m^{\ast}$ of the high-dimensional trajectories of the Fermi-Pasta-Ulam-Tsingou (FPUT) model. Principal component analysis (PCA) is applied to trajectory data consisting of $n_s = 4,000,000$ datapoints, of the FPUT $\beta$ model with $N = 32$ coupled oscillators, revealing a critical relationship between $m^{\ast}$ and the model's nonlinear strength. By estimating the intrinsic dimension $m^{\ast}$ using multiple methods (participation ratio, Kaiser rule, and the Kneedle algorithm), it is found that $m^{\ast}$ increases with the model nonlinearity. Interestingly, in the weakly nonlinear regime, for trajectories initialized by exciting the first mode, the participation ratio estimates $m^{\ast} = 2, 3$, strongly suggesting that quasi-periodic motion on a low-dimensional Riemannian manifold underlies the characteristic energy recurrences observed in the FPUT model.	14 pa... 14 pages, 15 figures. This version matches the article published in Chaos 35, 103118 (2025)
Distributed Spatial-Temporal Trajectory Optimization for Unmanned-Aerial-Vehicle Swarm	2025-10-20	Show Swarm trajectory optimization problems are a well-recognized class of multi-agent optimal control problems with strong nonlinearity. However, the heuristic nature of needing to set the final time for agents beforehand and the time-consuming limitation of the significant number of iterations prohibit the application of existing methods to large-scale swarm of Unmanned Aerial Vehicles (UAVs) in practice. In this paper, we propose a spatial-temporal trajectory optimization framework that accomplishes multi-UAV consensus based on the Alternating Direction Multiplier Method (ADMM) and uses Differential Dynamic Programming (DDP) for fast local planning of individual UAVs. The introduced framework is a two-level architecture that employs Parameterized DDP (PDDP) as the trajectory optimizer for each UAV, and ADMM to satisfy the local constraints and accomplish the spatial-temporal parameter consensus among all UAVs. This results in a fully distributed algorithm called Distributed Parameterized DDP (D-PDDP). In addition, an adaptive tuning criterion based on the spectral gradient method for the penalty parameter is proposed to reduce the number of algorithmic iterations. Several simulation examples are presented to verify the effectiveness of the proposed algorithm.
Direct data-driven interpolation and approximation of linear parameter-varying system trajectories	2025-10-20	Show We consider the problem of estimating missing values in trajectories of linear parameter-varying (LPV) systems. We solve this interpolation problem for the class of shifted-affine LPV systems. Conditions for the existence and uniqueness of solutions are given and a direct data-driven algorithm for its computation is presented, i.e., the data-generating system is not given by a parametric model but is implicitly specified by data. We illustrate the applicability of the proposed solution on illustrative examples of a mass-spring-damper system with exogenous and endogenous parameter variation.	10 pa... 10 pages, 5 figures, submitted for review
KG-TRACES: Enhancing Large Language Models with Knowledge Graph-constrained Trajectory Reasoning and Attribution Supervision	2025-10-20	Show Large language models (LLMs) have made remarkable strides in various natural language processing tasks, but their performance on complex reasoning problems remains hindered by a lack of explainability and trustworthiness. This issue, often manifesting as hallucinations or unattributable reasoning processes, limits their applicability in complex reasoning scenarios. To address this, we propose Knowledge Graph-constrained Trajectory Reasoning Attribution and Chain Explanation Supervision (KG-TRACES), a novel framework that enhances the reasoning ability of LLMs through explicit supervision over reasoning paths and processes. KG-TRACES jointly supervises the model to: (1) predict symbolic relation paths, (2) predict full triple-level reasoning paths, and (3) generate attribution-aware reasoning processes grounded in the reasoning paths. At inference phase, the model adapts to both KG-available and KG-unavailable scenarios, retrieving reasoning paths from a KG when possible or predicting plausible reasoning paths with only intrinsic knowledge when not. This design enables the model to reason in an explainable and source-attributable pattern. Through extensive experiments on complex reasoning tasks, we demonstrate that KG-TRACES significantly outperforms existing SOTA: it improves Hits@1 by 1.6% and F1 by 4.7% on WebQSP, and achieves improvements of 4.8% in Hits@1 and 2.1% in F1 on CWQ. Moreover, we show its transferability to specialized domains such as medicine. By visualizing the intermediate steps of reasoning processes, we further show that the explicit supervision introduced by KG-TRACES leads to more stable and goal-directed reasoning processes, aligning closely with correct answers. Code is available at https://github.com/Edaizi/KG-TRACES.	24 pages, 13 figures
Continuous Dynamic Modeling via Neural ODEs for Popularity Trajectory Prediction	2025-10-20	Show Popularity prediction for information cascades has significant applications across various domains, including opinion monitoring and advertising recommendations. While most existing methods consider this as a discrete problem, popularity actually evolves continuously, exhibiting rich dynamic properties such as change rates and growth patterns. In this paper, we argue that popularity trajectory prediction is more practical, as it aims to forecast the entire trajectory of how popularity unfolds over arbitrary future time. This approach offers insights into both instantaneous popularity and the underlying dynamic properties. However, traditional methods for popularity trajectory prediction primarily rely on specific diffusion mechanism assumptions, which may not align well with real-world dynamics and compromise their performance. To address these limitations, we propose NODEPT, a novel approach based on neural ordinary differential equations (ODEs) for popularity trajectory prediction. NODEPT models the continuous dynamics of the underlying diffusion system using neural ODEs. We first employ an encoder to initialize the latent state representations of information cascades, consisting of two representation learning modules that capture the co-evolution structural characteristics and temporal patterns of cascades from different perspectives. More importantly, we then introduce an ODE-based generative module that learns the dynamics of the diffusion system in the latent space. Finally, a decoder transforms the latent state into the prediction of the future popularity trajectory. Our experimental results on three real-world datasets demonstrate the superiority and rationality of the proposed NODEPT method.
High-Level Multi-Robot Trajectory Planning And Spurious Behavior Detection	2025-10-20	Show The reliable execution of high-level missions in multi-robot systems with heterogeneous agents, requires robust methods for detecting spurious behaviors. In this paper, we address the challenge of identifying spurious executions of plans specified as a Linear Temporal Logic (LTL) formula, as incorrect task sequences, violations of spatial constraints, timing inconsis- tencies, or deviations from intended mission semantics. To tackle this, we introduce a structured data generation framework based on the Nets-within-Nets (NWN) paradigm, which coordinates robot actions with LTL-derived global mission specifications. We further propose a Transformer-based anomaly detection pipeline that classifies robot trajectories as normal or anomalous. Experi- mental evaluations show that our method achieves high accuracy (91.3%) in identifying execution inefficiencies, and demonstrates robust detection capabilities for core mission violations (88.3%) and constraint-based adaptive anomalies (66.8%). An ablation experiment of the embedding and architecture was carried out, obtaining successful results where our novel proposition performs better than simpler representations.	6 pag... 6 pages,3 figures, Iberian Robotics Conference 2025
Variance-Reduction Guidance: Sampling Trajectory Optimization for Diffusion Models	2025-10-20	Show Diffusion models have become emerging generative models. Their sampling process involves multiple steps, and in each step the models predict the noise from a noisy sample. When the models make prediction, the output deviates from the ground truth, and we call such a deviation as \textit{prediction error}. The prediction error accumulates over the sampling process and deteriorates generation quality. This paper introduces a novel technique for statistically measuring the prediction error and proposes the Variance-Reduction Guidance (VRG) method to mitigate this error. VRG does not require model fine-tuning or modification. Given a predefined sampling trajectory, it searches for a new trajectory which has the same number of sampling steps but produces higher quality results. VRG is applicable to both conditional and unconditional generation. Experiments on various datasets and baselines demonstrate that VRG can significantly improve the generation quality of diffusion models. Source code is available at https://github.com/shifengxu/VRG.
C-Free-Uniform: A Map-Conditioned Trajectory Sampler for Model Predictive Path Integral Control	2025-10-19	Show Trajectory sampling is a key component of sampling-based control mechanisms. Trajectory samplers rely on control input samplers, which generate control inputs u from a distribution p(u	x) where x is the current state. We introduce the notion of Free Configuration Space Uniformity (C-Free-Uniform for short) which has two key features: (i) it generates a control input distribution so as to uniformly sample the free configuration space, and (ii) in contrast to previously introduced trajectory sampling mechanisms where the distribution p(u
RefAtomNet++: Advancing Referring Atomic Video Action Recognition using Semantic Retrieval based Multi-Trajectory Mamba	2025-10-18	Show Referring Atomic Video Action Recognition (RAVAR) aims to recognize fine-grained, atomic-level actions of a specific person of interest conditioned on natural language descriptions. Distinct from conventional action recognition and detection tasks, RAVAR emphasizes precise language-guided action understanding, which is particularly critical for interactive human action analysis in complex multi-person scenarios. In this work, we extend our previously introduced RefAVA dataset to RefAVA++, which comprises >2.9 million frames and >75.1k annotated persons in total. We benchmark this dataset using baselines from multiple related domains, including atomic action localization, video question answering, and text-video retrieval, as well as our earlier model, RefAtomNet. Although RefAtomNet surpasses other baselines by incorporating agent attention to highlight salient features, its ability to align and retrieve cross-modal information remains limited, leading to suboptimal performance in localizing the target person and predicting fine-grained actions. To overcome the aforementioned limitations, we introduce RefAtomNet++, a novel framework that advances cross-modal token aggregation through a multi-hierarchical semantic-aligned cross-attention mechanism combined with multi-trajectory Mamba modeling at the partial-keyword, scene-attribute, and holistic-sentence levels. In particular, scanning trajectories are constructed by dynamically selecting the nearest visual spatial tokens at each timestep for both partial-keyword and scene-attribute levels. Moreover, we design a multi-hierarchical semantic-aligned cross-attention strategy, enabling more effective aggregation of spatial and temporal tokens across different semantic hierarchies. Experiments show that RefAtomNet++ establishes new state-of-the-art results. The dataset and code are released at https://github.com/KPeng9510/refAVA2.	Exten... Extended version of ECCV 2024 paper arXiv:2407.01872. The dataset and code are released at https://github.com/KPeng9510/refAVA2
Conformal Prediction in The Loop: A Feedback-Based Uncertainty Model for Trajectory Optimization	2025-10-18	Show Conformal Prediction (CP) is a powerful statistical machine learning tool to construct uncertainty sets with coverage guarantees, which has fueled its extensive adoption in generating prediction regions for decision-making tasks, e.g., Trajectory Optimization (TO) in uncertain environments. However, existing methods predominantly employ a sequential scheme, where decisions rely unidirectionally on the prediction regions, and consequently the information from decision-making fails to be fed back to instruct CP. In this paper, we propose a novel Feedback-Based CP (Fb-CP) framework for shrinking-horizon TO with a joint risk constraint over the entire mission time. Specifically, a CP-based posterior risk calculation method is developed by fully leveraging the realized trajectories to adjust the posterior allowable risk, which is then allocated to future times to update prediction regions. In this way, the information in the realized trajectories is continuously fed back to the CP, enabling attractive feedback-based adjustments of the prediction regions and a provable online improvement in trajectory performance. Furthermore, we theoretically prove that such adjustments consistently maintain the coverage guarantees of the prediction regions, thereby ensuring provable safety. Additionally, we develop a decision-focused iterative risk allocation algorithm with theoretical convergence analysis for allocating the posterior allowable risk which closely aligns with Fb-CP. Furthermore, we extend the proposed method to handle distribution shift. The effectiveness and superiority of the proposed method are demonstrated through benchmark experiments.	Accep... Accepted by NeurIPS 2025 Main Track
SPOT: Sensing-augmented Trajectory Planning via Obstacle Threat Modeling	2025-10-18	Show UAVs equipped with a single depth camera encounter significant challenges in dynamic obstacle avoidance due to limited field of view and inevitable blind spots. While active vision strategies that steer onboard cameras have been proposed to expand sensing coverage, most existing methods separate motion planning from sensing considerations, resulting in less effective and delayed obstacle response. To address this limitation, we introduce SPOT (Sensing-augmented Planning via Obstacle Threat modeling), a unified planning framework for observation-aware trajectory planning that explicitly incorporates sensing objectives into motion optimization. At the core of our method is a Gaussian Process-based obstacle belief map, which establishes a unified probabilistic representation of both recognized (previously observed) and potential obstacles. This belief is further processed through a collision-aware inference mechanism that transforms spatial uncertainty and trajectory proximity into a time-varying observation urgency map. By integrating urgency values within the current field of view, we define differentiable objectives that enable real-time, observation-aware trajectory planning with computation times under 10 ms. Simulation and real-world experiments in dynamic, cluttered, and occluded environments show that our method detects potential dynamic obstacles 2.8 seconds earlier than baseline approaches, increasing dynamic obstacle visibility by over 500%, and enabling safe navigation through cluttered, occluded environments.

Graph Neural Networks

Title	Date	Abstract	Comment
Causal Graph Neural Networks for Healthcare	2025-11-04	Show Healthcare artificial intelligence systems routinely fail when deployed across institutions, with documented performance drops and perpetuation of discriminatory patterns embedded in historical data. This brittleness stems, in part, from learning statistical associations rather than causal mechanisms. Causal graph neural networks address this triple crisis of distribution shift, discrimination, and inscrutability by combining graph-based representations of biomedical data with causal inference principles to learn invariant mechanisms rather than spurious correlations. This Review examines methodological foundations spanning structural causal models, disentangled causal representation learning, and techniques for interventional prediction and counterfactual reasoning on graphs. We analyse applications demonstrating clinical value across psychiatric diagnosis through brain network analysis, cancer subtyping via multi-omics causal integration, continuous physiological monitoring with mechanistic interpretation, and drug recommendation correcting prescription bias. These advances establish foundations for patient-specific Causal Digital Twins, enabling in silico clinical experimentation, with integration of large language models for hypothesis generation and causal graph neural networks for mechanistic validation. Substantial barriers remain, including computational requirements precluding real-time deployment, validation challenges demanding multi-modal evidence triangulation beyond cross-validation, and risks of causal-washing where methods employ causal terminology without rigorous evidentiary support. We propose tiered frameworks distinguishing causally-inspired architectures from causally-validated discoveries and identify critical research priorities making causal rather than purely associational claims.
Object Detection as an Optional Basis: A Graph Matching Network for Cross-View UAV Localization	2025-11-04	Show With the rapid growth of the low-altitude economy, UAVs have become crucial for measurement and tracking in patrol systems. However, in GNSS-denied areas, satellite-based localization methods are prone to failure. This paper presents a cross-view UAV localization framework that performs map matching via object detection, aimed at effectively addressing cross-temporal, cross-view, heterogeneous aerial image matching. In typical pipelines, UAV visual localization is formulated as an image-retrieval problem: features are extracted to build a localization map, and the pose of a query image is estimated by matching it to a reference database with known poses. Because publicly available UAV localization datasets are limited, many approaches recast localization as a classification task and rely on scene labels in these datasets to ensure accuracy. Other methods seek to reduce cross-domain differences using polar-coordinate reprojection, perspective transformations, or generative adversarial networks; however, they can suffer from misalignment, content loss, and limited realism. In contrast, we leverage modern object detection to accurately extract salient instances from UAV and satellite images, and integrate a graph neural network to reason about inter-image and intra-image node relationships. Using a fine-grained, graph-based node-similarity metric, our method achieves strong retrieval and localization performance. Extensive experiments on public and real-world datasets show that our approach handles heterogeneous appearance differences effectively and generalizes well, making it applicable to scenarios with larger modality gaps, such as infrared-visible image matching. Our dataset will be publicly available at the following URL: https://github.com/liutao23/ODGNNLoc.git.	20 pa... 20 pages, Submitted to IEEE TIM
Using ensemble learning with hybrid graph neural networks and transformers to predict traffic in cities	2025-11-04	Show Intelligent transportation systems (ITS) still have a hard time accurately predicting traffic in cities, especially in big, multimodal settings with complicated spatiotemporal dynamics. This paper presents HybridST, a hybrid architecture that integrates Graph Neural Networks (GNNs), multi-head temporal Transformers, and supervised ensemble learning methods (XGBoost or Random Forest) to collectively capture spatial dependencies, long-range temporal patterns, and exogenous signals, including weather, calendar, or control states. We test our model on the METR-LA, PEMS-BAY, and Seattle Loop tree public benchmark datasets. These datasets include situations ranging from freeway sensor networks to vehicle-infrastructure cooperative perception. Experimental results show that HybridST consistently beats classical baselines (LSTM, GCN, DCRNN, PDFormer) on important metrics like MAE and RMSE, while still being very scalable and easy to understand. The proposed framework presents a promising avenue for real-time urban mobility planning, energy optimization, and congestion alleviation strategies, especially within the framework of smart cities and significant events such as the 2030 FIFA World Cup.
Link Prediction with Untrained Message Passing Layers	2025-11-04	Show Message passing neural networks (MPNNs) operate on graphs by exchanging information between neigbouring nodes. MPNNs have been successfully applied to various node-, edge-, and graph-level tasks in areas like molecular science, computer vision, natural language processing, and combinatorial optimization. However, most MPNNs require training on large amounts of labeled data, which can be costly and time-consuming. In this work, we explore the use of various untrained message passing layers in graph neural networks, i.e. variants of popular message passing architecture where we remove all trainable parameters that are used to transform node features in the message passing step. Focusing on link prediction, we find that untrained message passing layers can lead to competitive and even superior performance compared to fully trained MPNNs, especially in the presence of high-dimensional features. We provide a theoretical analysis of untrained message passing by relating the inner products of features implicitly produced by untrained message passing layers to path-based topological node similarity measures. As such, untrained message passing architectures can be viewed as a highly efficient and interpretable approach to link prediction.
Evolving Graph Learning for Out-of-Distribution Generalization in Non-stationary Environments	2025-11-04	Show Graph neural networks have shown remarkable success in exploiting the spatial and temporal patterns on dynamic graphs. However, existing GNNs exhibit poor generalization ability under distribution shifts, which is inevitable in dynamic scenarios. As dynamic graph generation progresses amid evolving latent non-stationary environments, it is imperative to explore their effects on out-of-distribution (OOD) generalization. This paper proposes a novel Evolving Graph Learning framework for OOD generalization (EvoOOD) by environment-aware invariant pattern recognition. Specifically, we first design an environment sequential variational auto-encoder to model environment evolution and infer the underlying environment distribution. Then, we introduce a mechanism for environment-aware invariant pattern recognition, tailored to address environmental diversification through inferred distributions. Finally, we conduct fine-grained causal interventions on individual nodes using a mixture of instantiated environment samples. This approach helps to distinguish spatio-temporal invariant patterns for OOD prediction, especially in non-stationary environments. Experimental results demonstrate the superiority of EvoGOOD on both real-world and synthetic dynamic datasets under distribution shifts. To the best of our knowledge, it is the first attempt to study the dynamic graph OOD generalization problem from the environment evolution perspective.
Explainable Graph Neural Architecture Search via Monte-Carlo Tree Search (Full version)	2025-11-04	Show The number of graph neural network (GNN) architectures has increased rapidly due to the growing adoption of graph analysis. Although we use GNNs in wide application scenarios, it is a laborious task to design/select optimal GNN architectures in diverse graphs. To reduce human efforts, graph neural architecture search (Graph NAS) has been used to search for a sub-optimal GNN architecture that combines existing components. However, existing Graph NAS methods lack explainability to understand the reasons why the model architecture is selected because they use complex search space and neural models to select architecture. Therefore, we propose an explainable Graph NAS method, called ExGNAS, which consists of (i) a simple search space that can adapt to various graphs and (ii) a search algorithm with Monte-Carlo tree that makes the decision process explainable. The combination of our search space and algorithm achieves finding accurate GNN models and the important functions within the search space. We comprehensively evaluate ExGNAS compared with four state-of-the-art Graph NAS methods in twelve graphs. Our experimental results show that ExGNAS achieves high average accuracy and efficiency; improving accuracy up to 26.1% and reducing run time up to 88%. Furthermore, we show the effectiveness of explainability by questionnaire-based user study and architecture analysis.
UFGraphFR: Graph Federation Recommendation System based on User Text description features	2025-11-04	Show Federated learning offers a privacy-preserving framework for recommendation systems by enabling local data processing; however, data localization introduces substantial obstacles. Traditional federated recommendation approaches treat each user as an isolated entity, failing to construct global user relationship graphs that capture collaborative signals, which limits the accuracy of recommendations. To address this limitation, we derive insight from the insight that semantic similarity reflects preference. similarity, which can be used to improve the construction of user relationship graphs. This paper proposes UFGraphFR, a novel framework with three key components: 1) On the client side, private structured data is first transformed into text descriptions. These descriptions are then encoded into semantic vectors using pre-trained models; 2) On the server side, user relationship graphs are securely reconstructed using aggregated model weights without accessing raw data, followed by information propagation through lightweight graph neural networks; 3) On the client side, user behavior sequences are personalized using Transformer architectures. Extensive experiments conducted on four benchmark datasets demonstrate that UFGraphFR significantly outperforms state-of-the-art baselines in both recommendation accuracy and personalization. The framework also maintains robustness across different pre-trained models, as evidenced by the consistent performance metrics obtained. This work provides a practical method for efficient federated recommendations with strict privacy by using semantic vectors, secure user relationship graphs, and personalized behavior sequences. The code is available at: https://github.com/trueWangSyutung/UFGraphFR
3DViT-GAT: A Unified Atlas-Based 3D Vision Transformer and Graph Learning Framework for Major Depressive Disorder Detection Using Structural MRI Data	2025-11-04	Show Major depressive disorder (MDD) is a prevalent mental health condition that negatively impacts both individual well-being and global public health. Automated detection of MDD using structural magnetic resonance imaging (sMRI) and deep learning (DL) methods holds increasing promise for improving diagnostic accuracy and enabling early intervention. Most existing methods employ either voxel-level features or handcrafted regional representations built from predefined brain atlases, limiting their ability to capture complex brain patterns. This paper develops a unified pipeline that utilizes Vision Transformers (ViTs) for extracting 3D region embeddings from sMRI data and Graph Neural Network (GNN) for classification. We explore two strategies for defining regions: (1) an atlas-based approach using predefined structural and functional brain atlases, and (2) an cube-based method by which ViTs are trained directly to identify regions from uniformly extracted 3D patches. Further, cosine similarity graphs are generated to model interregional relationships, and guide GNN-based classification. Extensive experiments were conducted using the REST-meta-MDD dataset to demonstrate the effectiveness of our model. With stratified 10-fold cross-validation, the best model obtained 81.51% accuracy, 85.94% sensitivity, 76.36% specificity, 80.88% precision, and 83.33% F1-score. Further, atlas-based models consistently outperformed the cube-based approach, highlighting the importance of using domain-specific anatomical priors for MDD detection.	17 pa... 17 pages, 3 figure, 9 tables
Link prediction Graph Neural Networks for structure recognition of Handwritten Mathematical Expressions	2025-11-04	Show We propose a Graph Neural Network (GNN)-based approach for Handwritten Mathematical Expression (HME) recognition by modeling HMEs as graphs, where nodes represent symbols and edges capture spatial dependencies. A deep BLSTM network is used for symbol segmentation, recognition, and spatial relation classification, forming an initial primitive graph. A 2D-CFG parser then generates all possible spatial relations, while the GNN-based link prediction model refines the structure by removing unnecessary connections, ultimately forming the Symbol Label Graph. Experimental results demonstrate the effectiveness of our approach, showing promising performance in HME structure recognition.	accep... accepted for ICDAR2025-WML
PrivGNN: High-Performance Secure Inference for Cryptographic Graph Neural Networks	2025-11-04	Show Graph neural networks (GNNs) are powerful tools for analyzing and learning from graph-structured (GS) data, facilitating a wide range of services. Deploying such services in privacy-critical cloud environments necessitates the development of secure inference (SI) protocols that safeguard sensitive GS data. However, existing SI solutions largely focus on convolutional models for image and text data, leaving the challenge of securing GNNs and GS data relatively underexplored. In this work, we design, implement, and evaluate $\sysname$, a lightweight cryptographic scheme for graph-centric inference in the cloud. By hybridizing additive and function secret sharings within secure two-party computation (2PC), $\sysname$ is carefully designed based on a series of novel 2PC interactive protocols that achieve $1.5\times \sim 1.7\times$ speedups for linear layers and $2\times \sim 15\times$ for non-linear layers over state-of-the-art (SotA) solutions. A thorough theoretical analysis is provided to prove $\sysname$'s correctness, security, and lightweight nature. Extensive experiments across four datasets demonstrate $\sysname$'s superior efficiency with $1.3\times \sim 4.7\times$ faster secure predictions while maintaining accuracy comparable to plaintext graph property inference.	Accepted to FC'25
AGNES: Adaptive Graph Neural Network and Dynamic Programming Hybrid Framework for Real-Time Nanopore Seed Chaining	2025-11-04	Show Nanopore sequencing enables real-time long-read DNA sequencing with reads exceeding 10 kilobases, but inherent error rates of 12-15 percent present significant computational challenges for read alignment. The critical seed chaining step must connect exact k-mer matches between reads and reference genomes while filtering spurious matches, yet state-of-the-art methods rely on fixed gap penalty functions unable to adapt to varying genomic contexts including tandem repeats and structural variants. This paper presents RawHash3, a hybrid framework combining graph neural networks with classical dynamic programming for adaptive seed chaining that maintains real-time performance while providing statistical guarantees. We formalize seed chaining as graph learning where seeds constitute nodes with 12-dimensional feature vectors and edges encode 8-dimensional spatial relationships including gap consistency. Our architecture employs three-layer EdgeConv GNN with confidence-based method selection that dynamically switches between learned guidance and algorithmic fallback. Comprehensive evaluation on 1,000 synthetic nanopore reads with 5,200 test seeds demonstrates RawHash3 achieves 99.94 percent precision and 40.07 percent recall, representing statistically significant 25.0 percent relative improvement over baseline with p less than 0.001. The system maintains median inference latency of 1.59ms meeting real-time constraints, while demonstrating superior robustness with 100 percent success rate under 20 percent label corruption versus baseline degradation to 30.3 percent. Cross-validation confirms stability establishing graph neural networks as viable approach for production genomics pipelines.	31 pa... 31 pages, 12 figures, 6 tables. Submitted to ACM Conference on Bioinformatics, Computational Biology, and Health Informatics (ACM-BCB). Includes comprehensive evaluation with statistical validation, ablation studies, and open-source implementation
Rethinking LLM Human Simulation: When a Graph is What You Need	2025-11-03	Show Large language models (LLMs) are increasingly used to simulate humans, with applications ranging from survey prediction to decision-making. However, are LLMs strictly necessary, or can smaller, domain-grounded models suffice? We identify a large class of simulation problems in which individuals make choices among discrete options, where a graph neural network (GNN) can match or surpass strong LLM baselines despite being three orders of magnitude smaller. We introduce Graph-basEd Models for human Simulation (GEMS), which casts discrete choice simulation tasks as a link prediction problem on graphs, leveraging relational knowledge while incorporating language representations only when needed. Evaluations across three key settings on three simulation datasets show that GEMS achieves comparable or better accuracy than LLMs, with far greater efficiency, interpretability, and transparency, highlighting the promise of graph-based modeling as a lightweight alternative to LLMs for human simulation. Our code is available at https://github.com/schang-lab/gems.	Code:... Code: https://github.com/schang-lab/gems
A Systematic Literature Review of Spatio-Temporal Graph Neural Network Models for Time Series Forecasting and Classification	2025-11-03	Show In recent years, spatio-temporal graph neural networks (GNNs) have attracted considerable interest in the field of time series analysis, due to their ability to capture, at once, dependencies among variables and across time points. The objective of this systematic literature review is hence to provide a comprehensive overview of the various modeling approaches and application domains of GNNs for time series classification and forecasting. A database search was conducted, and 366 papers were selected for a detailed examination of the current state-of-the-art in the field. This examination is intended to offer to the reader a comprehensive review of proposed models, links to related source code, available datasets, benchmark models, and fitting results. All this information is hoped to assist researchers in their studies. To the best of our knowledge, this is the first and broadest systematic literature review presenting a detailed comparison of results from current spatio-temporal GNN models applied to different domains. In its final part, this review discusses current limitations and challenges in the application of spatio-temporal GNNs, such as comparability, reproducibility, explainability, poor information capacity, and scalability. This paper is complemented by a GitHub repository at https://github.com/FlaGer99/SLR-Spatio-Temporal-GNN.git providing additional interactive tools to further explore the presented findings.
Predicting Microbial Interactions Using Graph Neural Networks	2025-11-03	Show Predicting interspecies interactions is a key challenge in microbial ecology, as these interactions are critical to determining the structure and activity of microbial communities. In this work, we used data on monoculture growth capabilities, interactions with other species, and phylogeny to predict a negative or positive effect of interactions. More precisely, we used one of the largest available pairwise interaction datasets to train our models, comprising over 7,500 interactions be- tween 20 species from two taxonomic groups co-cultured under 40 distinct carbon conditions, with a primary focus on the work of Nestor et al.[28 ]. In this work, we propose Graph Neural Networks (GNNs) as a powerful classifier to predict the direction of the effect. We construct edge-graphs of pairwise microbial interactions in order to leverage shared information across individual co-culture experiments, and use GNNs to predict modes of interaction. Our model can not only predict binary interactions (positive/negative) but also classify more complex interaction types such as mutualism, competition, and parasitism. Our initial results were encouraging, achieving an F1-score of 80.44%. This significantly outperforms comparable methods in the literature, including conventional Extreme Gradient Boosting (XGBoost) models, which reported an F1-score of 72.76%.	9 pag... 9 pages, 3 figures, NeurIPS 2025 Workshop New Perspectives in Graph Machine Learning
E2Former: An Efficient and Equivariant Transformer with Linear-Scaling Tensor Products	2025-11-03	Show Equivariant Graph Neural Networks (EGNNs) have demonstrated significant success in modeling microscale systems, including those in chemistry, biology and materials science. However, EGNNs face substantial computational challenges due to the high cost of constructing edge features via spherical tensor products, making them impractical for large-scale systems. To address this limitation, we introduce E2Former, an equivariant and efficient transformer architecture that incorporates the Wigner $6j$ convolution (Wigner $6j$ Conv). By shifting the computational burden from edges to nodes, the Wigner $6j$ Conv reduces the complexity from $O(	\mathcal{E}
RELATE: A Schema-Agnostic Perceiver Encoder for Multimodal Relational Graphs	2025-11-03	Show Relational multi-table data is common in domains such as e-commerce, healthcare, and scientific research, and can be naturally represented as heterogeneous temporal graphs with multi-modal node attributes. Existing graph neural networks (GNNs) rely on schema-specific feature encoders, requiring separate modules for each node type and feature column, which hinders scalability and parameter sharing. We introduce RELATE (Relational Encoder for Latent Aggregation of Typed Entities), a schema-agnostic, plug-and-play feature encoder that can be used with any general purpose GNN. RELATE employs shared modality-specific encoders for categorical, numerical, textual, and temporal attributes, followed by a Perceiver-style cross-attention module that aggregates features into a fixed-size, permutation-invariant node representation. We evaluate RELATE on ReLGNN and HGT in the RelBench benchmark, where it achieves performance within 3% of schema-specific encoders while reducing parameter counts by up to 5x. This design supports varying schemas and enables multi-dataset pretraining for general-purpose GNNs, paving the way toward foundation models for relational graph data.	6 pages
CosmoBench: A Multiscale, Multiview, Multitask Cosmology Benchmark for Geometric Deep Learning	2025-11-03	Show Cosmological simulations provide a wealth of data in the form of point clouds and directed trees. A crucial goal is to extract insights from this data that shed light on the nature and composition of the Universe. In this paper we introduce CosmoBench, a benchmark dataset curated from state-of-the-art cosmological simulations whose runs required more than 41 million core-hours and generated over two petabytes of data. CosmoBench is the largest dataset of its kind: it contains 34 thousand point clouds from simulations of dark matter halos and galaxies at three different length scales, as well as 25 thousand directed trees that record the formation history of halos on two different time scales. The data in CosmoBench can be used for multiple tasks -- to predict cosmological parameters from point clouds and merger trees, to predict the velocities of individual halos and galaxies from their collective positions, and to reconstruct merger trees on finer time scales from those on coarser time scales. We provide several baselines on these tasks, some based on established approaches from cosmological modeling and others rooted in machine learning. For the latter, we study different approaches -- from simple linear models that are minimally constrained by symmetries to much larger and more computationally-demanding models in deep learning, such as graph neural networks. We find that least-squares fits with a handful of invariant features sometimes outperform deep architectures with many more parameters and far longer training time. Still there remains tremendous potential to improve these baselines by combining machine learning and cosmology to fully exploit the data. CosmoBench sets the stage for bridging cosmology and geometric deep learning at scale. We invite the community to push the frontier of scientific discovery by engaging with this dataset, available at https://cosmobench.streamlit.app	Accep... Accepted at NeurIPS 2025
HyperNQ: A Hypergraph Neural Network Decoder for Quantum LDPC Codes	2025-11-03	Show Quantum computing requires effective error correction strategies to mitigate noise and decoherence. Quantum Low-Density Parity-Check (QLDPC) codes have emerged as a promising solution for scalable Quantum Error Correction (QEC) applications by supporting constant-rate encoding and a sparse parity-check structure. However, decoding QLDPC codes via traditional approaches such as Belief Propagation (BP) suffers from poor convergence in the presence of short cycles. Machine learning techniques like Graph Neural Networks (GNNs) utilize learned message passing over their node features; however, they are restricted to pairwise interactions on Tanner graphs, which limits their ability to capture higher-order correlations. In this work, we propose HyperNQ, the first Hypergraph Neural Network (HGNN)- based QLDPC decoder that captures higher-order stabilizer constraints by utilizing hyperedges-thus enabling highly expressive and compact decoding. We use a two-stage message passing scheme and evaluate the decoder over the pseudo-threshold region. Below the pseudo-threshold mark, HyperNQ improves the Logical Error Rate (LER) up to 84% over BP and 50% over GNN-based strategies, demonstrating enhanced performance over the existing state-of-the-art decoders.	6 pag... 6 pages, 4 figures, Submitted to the IEEE International Conference on Communications (ICC 2026). Preprint version
GraphTeam: Facilitating Large Language Model-based Graph Analysis via Multi-Agent Collaboration	2025-11-03	Show Graphs are widely used for modeling relational data in real-world scenarios, such as social networks and urban computing. Existing LLM-based graph analysis approaches either integrate graph neural networks (GNNs) for specific machine learning tasks, limiting their transferability, or rely solely on LLMs' internal reasoning ability, resulting in suboptimal performance. To address these limitations, we take advantage of recent advances in LLM-based agents, which have shown capabilities of utilizing external knowledge or tools for problem solving. By simulating human problem-solving strategies such as analogy and collaboration, we propose a multi-agent system based on LLMs named GraphTeam, for graph analysis. GraphTeam consists of five LLM-based agents from three modules, and the agents with different specialities can collaborate with each other to address complex problems. Specifically, (1) input-output normalization module: the question agent extracts and refines four key arguments from the original question, facilitating the problem understanding, and the answer agent organizes the results to meet the output requirement; (2) external knowledge retrieval module: we first build a knowledge base consisting of relevant documentation and experience information, and then the search agent retrieves the most relevant entries for each question. (3) problem-solving module: given the retrieved information from search agent, the coding agent uses established algorithms via programming to generate solutions, and in case the coding agent does not work, the reasoning agent will directly compute the results without programming. Extensive experiments on six graph analysis benchmarks demonstrate that GraphTeam achieves state-of-the-art performance with an average 25.85% improvement over the best baseline in terms of accuracy. The code and data are available at https://github.com/BUPT-GAMMA/GraphTeam.
Panther: A Cost-Effective Privacy-Preserving Framework for GNN Training and Inference Services in Cloud Environments	2025-11-03	Show Graph Neural Networks (GNNs) have marked significant impact in traffic state prediction, social recommendation, knowledge-aware question answering and so on. As more and more users move towards cloud computing, it has become a critical issue to unleash the power of GNNs while protecting the privacy in cloud environments. Specifically, the training data and inference data for GNNs need to be protected from being stolen by external adversaries. Meanwhile, the financial cost of cloud computing is another primary concern for users. Therefore, although existing studies have proposed privacy-preserving techniques for GNNs in cloud environments, their additional computational and communication overhead remain relatively high, causing high financial costs that limit their widespread adoption among users. To protect GNN privacy while lowering the additional financial costs, we introduce Panther, a cost-effective privacy-preserving framework for GNN training and inference services in cloud environments. Technically, Panther leverages four-party computation to asynchronously executing the secure array access protocol, and randomly pads the neighbor information of GNN nodes. We prove that Panther can protect privacy for both training and inference of GNN models. Our evaluation shows that Panther reduces the training and inference time by an average of 75.28% and 82.80%, respectively, and communication overhead by an average of 52.61% and 50.26% compared with the state-of-the-art, which is estimated to save an average of 55.05% and 59.00% in financial costs (based on on-demand pricing model) for the GNN training and inference process on Google Cloud Platform.	Accep... Accepted for publication in IEEE Transactions on Services Computing (TSC)
IVGAE-TAMA-BO: A novel temporal dynamic variational graph model for link prediction in global food trade networks with momentum structural memory and Bayesian optimization	2025-11-03	Show Global food trade plays a crucial role in ensuring food security and maintaining supply chain stability. However, its network structure evolves dynamically under the influence of geopolitical, economic, and environmental factors, making it challenging to model and predict future trade links. Effectively capturing temporal patterns in food trade networks is therefore essential for improving the accuracy and robustness of link prediction. This study introduces IVGAE-TAMA-BO, a novel dynamic graph neural network designed to model evolving trade structures and predict future links in global food trade networks. To the best of our knowledge, this is the first work to apply dynamic graph neural networks to this domain, significantly enhancing predictive performance. Building upon the original IVGAE framework, the proposed model incorporates a Trade-Aware Momentum Aggregator (TAMA) to capture the temporal evolution of trade networks, jointly modeling short-term fluctuations and long-term structural dependencies. A momentum-based structural memory mechanism further improves predictive stability and performance. In addition, Bayesian optimization is used to automatically tune key hyperparameters, enhancing generalization across diverse trade scenarios. Extensive experiments on five crop-specific datasets demonstrate that IVGAE-TAMA substantially outperforms the static IVGAE and other dynamic baselines by effectively modeling temporal dependencies, while Bayesian optimization further boosts performance in IVGAE-TAMA-BO. These results highlight the proposed framework as a robust and scalable solution for structural prediction in global trade networks, with strong potential for applications in food security monitoring and policy decision support.	26pages,6figures
DuSEGO: Dual Second-order Equivariant Graph Ordinary Differential Equation	2025-11-03	Show Graph Neural Networks (GNNs) with equivariant properties have achieved significant success in modeling complex dynamic systems and molecular properties. However, their expressiveness ability is limited by: (1) Existing methods often overlook the over-smoothing issue caused by traditional GNN models, as well as the gradient explosion or vanishing problems in deep GNNs. (2) Most models operate on first-order information, neglecting that the real world often consists of second-order systems, which further limits the model's representation capabilities. To address these issues, we propose the \textbf{Du}al \textbf{S}econd-order \textbf{E}quivariant \textbf{G}raph \textbf{O}rdinary Differential Equation (\method{}) for equivariant representation. Specifically, \method{} apply the dual second-order equivariant graph ordinary differential equations (Graph ODEs) on graph embeddings and node coordinates, simultaneously. Theoretically, we first prove that \method{} maintains the equivariant property. Furthermore, we provide theoretical insights showing that \method{} effectively alleviates the over-smoothing problem in both feature representation and coordinate update. Additionally, we demonstrate that the proposed \method{} mitigates the exploding and vanishing gradients problem, facilitating the training of deep multi-layer GNNs. Extensive experiments on benchmark datasets validate the superiority of the proposed \method{} compared to baselines.
Gated Fusion Enhanced Multi-Scale Hierarchical Graph Convolutional Network for Stock Movement Prediction	2025-11-03	Show Accurately predicting stock market movements remains a formidable challenge due to the inherent volatility and complex interdependencies among stocks. Although multi-scale Graph Neural Networks (GNNs) hold potential for modeling these relationships, they frequently neglect two key points: the subtle intra-attribute patterns within each stock affecting inter-stock correlation, and the biased attention to coarse- and fine-grained features during multi-scale sampling. To overcome these challenges, we introduce MS-HGFN (Multi-Scale Hierarchical Graph Fusion Network). The model features a hierarchical GNN module that forms dynamic graphs by learning patterns from intra-attributes and features from inter-attributes over different time scales, thus comprehensively capturing spatio-temporal dependencies. Additionally, a top-down gating approach facilitates the integration of multi-scale spatio-temporal features, preserving critical coarse- and fine-grained features without too much interference. Experiments utilizing real-world datasets from U.S. and Chinese stock markets demonstrate that MS-HGFN outperforms both traditional and advanced models, yielding up to a 1.4% improvement in prediction accuracy and enhanced stability in return simulations. The code is available at https://anonymous.4open.science/r/MS-HGFN.
Scalable Multi-Task Learning for Particle Collision Event Reconstruction with Heterogeneous Graph Neural Networks	2025-11-03	Show The growing luminosity frontier at the Large Hadron Collider is challenging the reconstruction and analysis of particle collision events. Increased particle multiplicities are straining latency and storage requirements at the data acquisition stage, while new complications are emerging, including higher background levels and more frequent particle vertex misassociations. This in turn necessitates the development of more holistic and scalable reconstruction methods that take advantage of recent advances in machine learning. We propose a novel Heterogeneous Graph Neural Network (HGNN) architecture featuring unique representations for diverse particle collision relationships and integrated graph pruning layers for scalability. Trained with a multi-task paradigm in an environment mimicking the LHCb experiment, this HGNN significantly improves beauty hadron reconstruction performance. Notably, it concurrently performs particle vertex association and graph pruning within a single framework. We quantify reconstruction and pruning performance, demonstrate enhanced inference time scaling with event complexity, and mitigate potential performance loss using a weighted message passing scheme.	23 pa... 23 pages, 9 figures, 4 tables (revised for Machine Learning Science and Technology)
Graph Neural Networks for Electricity Load Forecasting	2025-11-03	Show Forecasting electricity demand is increasingly challenging as energy systems become more decentralized and intertwined with renewable sources. Graph Neural Networks (GNNs) have recently emerged as a powerful paradigm to model spatial dependencies in load data while accommodating complex non-stationarities. This paper introduces a comprehensive framework that integrates graph-based forecasting with attention mechanisms and ensemble aggregation strategies to enhance both predictive accuracy and interpretability. Several GNN architectures -- including Graph Convolutional Networks, GraphSAGE, APPNP, and Graph Attention Networks -- are systematically evaluated on synthetic, regional (France), and fine-grained (UK) datasets. Empirical results demonstrate that graph-aware models consistently outperform conventional baselines such as Feed Forward Neural Networks and foundation models like TiREX. Furthermore, attention layers provide valuable insights into evolving spatial interactions driven by meteorological and seasonal dynamics. Ensemble aggregation, particularly through bottom-up expert combination, further improves robustness under heterogeneous data conditions. Overall, the study highlights the complementarity between structural modeling, interpretability, and robustness, and discusses the trade-offs between accuracy, model complexity, and transparency in graph-based electricity load forecasting.	22 pages
Efficient Curvature-aware Graph Network	2025-11-03	Show Graph curvature provides geometric priors for Graph Neural Networks (GNNs), enhancing their ability to model complex graph structures, particularly in terms of structural awareness, robustness, and theoretical interpretability. Among existing methods, Ollivier-Ricci curvature has been extensively studied due to its strong geometric interpretability, effectively characterizing the local geometric distribution between nodes. However, its prohibitively high computational complexity limits its applicability to large-scale graph datasets. To address this challenge, we propose a novel graph curvature measure--Effective Resistance Curvature--which quantifies the ease of message passing along graph edges using the effective resistance between node pairs, instead of the optimal transport distance. This method significantly outperforms Ollivier-Ricci curvature in computational efficiency while preserving comparable geometric expressiveness. Theoretically, we prove the low computational complexity of effective resistance curvature and establish its substitutability for Ollivier-Ricci curvature. Furthermore, extensive experiments on diverse GNN tasks demonstrate that our method achieves competitive performance with Ollivier-Ricci curvature while drastically reducing computational overhead.
Leveraging Compact Satellite Embeddings and Graph Neural Networks for Large-Scale Poverty Mapping	2025-11-03	Show Accurate, fine-grained poverty maps remain scarce across much of the Global South. While Demographic and Health Surveys (DHS) provide high-quality socioeconomic data, their spatial coverage is limited and reported coordinates are randomly displaced for privacy, further reducing their quality. We propose a graph-based approach leveraging low-dimensional AlphaEarth satellite embeddings to predict cluster-level wealth indices across Sub-Saharan Africa. By modeling spatial relations between surveyed and unlabeled locations, and by introducing a probabilistic "fuzzy label" loss to account for coordinate displacement, we improve the generalization of wealth predictions beyond existing surveys. Our experiments on 37 DHS datasets (2017-2023) show that incorporating graph structure slightly improves accuracy compared to "image-only" baselines, demonstrating the potential of compact EO embeddings for large-scale socioeconomic mapping.
Diffusion-Based Solver for CNF Placement on the Cloud-Continuum	2025-11-03	Show The placement of Cloud-Native Network Functions (CNFs) across the Cloud-Continuum represents a core challenge in the orchestration of current 5G and future 6G networks. The process involves the placement of interdependent computing tasks, structured as Service Function Chains, over distributed cloud infrastructures. This is achieved while satisfying strict resource, bandwidth and latency constraints. It is acknowledged that classical approaches, including mixed-integer nonlinear programming, heuristics and reinforcement learning are limited in terms of scalability, constraint handling and generalisation capacity. In the present study, a novel theoretical framework is proposed, which is based on Denoising Diffusion Probabilistic Models (DDPM) for CNF placement. The present approach proposes a reconceptualisation of placement as a generative graph to assignment task, where the placement problem is encoded as a heterogeneous graph, and a Graph Neural Network denoiser is trained to iteratively refine noisy CNF-to-cloud assignment matrices. The model incorporates constraint-specific losses directly into the loss function, thereby allowing it to learn feasible solution spaces. The integration of the DDPM formulation with structured combinatorial constraints is achieved through a rigorous and systematic approach. Extensive evaluations across diverse topologies have been conducted, which have confirmed that the model consistently produces feasible solutions with orders of magnitude faster inference than MINLP solvers. The results obtained demonstrate the potential of diffusion-based generative modelling for constrained network embedding problems, making an impact towards the practical, scalable orchestration of distributed Cloud-Native Network Functions.	7 pag... 7 pages, 7 figures. Presented at PE-WASUN'25 (IEEE International Symposium on Performance Evaluation of Wireless Ad Hoc, Sensor, and Ubiquitous Networks)
Graph Neural Network-Based Semi-Supervised Open-Set Fault Diagnosis for Marine Machinery Systems	2025-11-03	Show Recently, fault diagnosis methods for marine machinery systems based on deep learning models have attracted considerable attention in the shipping industry. Most existing studies assume fault classes are consistent and known between the training and test datasets, and these methods perform well under controlled environment. In practice, however, previously unseen or unknown fault types (i.e., out-of-distribution or open-set observations not present during training) can occur, causing such methods to fail and posing a significant challenge to their widespread industrial deployment. To address this challenge, this paper proposes a semi-supervised open-set fault diagnosis (SOFD) framework that enhances and extends the applicability of deep learning models in open-set fault diagnosis scenarios. The framework includes a reliability subset construction process, which uses a multi-layer fusion feature representation extracted by a supervised feature learning model to select an unlabeled test subset. The labeled training set and pseudo-labeled test subset are then fed into a semi-supervised diagnosis model to learn discriminative features for each class, enabling accurate classification of known faults and effective detection of unknown samples. Experimental results on a public maritime benchmark dataset demonstrate the effectiveness and superiority of the proposed SOFD framework.
KAT-GNN: A Knowledge-Augmented Temporal Graph Neural Network for Risk Prediction in Electronic Health Records	2025-11-03	Show Clinical risk prediction using electronic health records (EHRs) is vital to facilitate timely interventions and clinical decision support. However, modeling heterogeneous and irregular temporal EHR data presents significant challenges. We propose \textbf{KAT-GNN} (Knowledge-Augmented Temporal Graph Neural Network), a graph-based framework that integrates clinical knowledge and temporal dynamics for risk prediction. KAT-GNN first constructs modality-specific patient graphs from EHRs. These graphs are then augmented using two knowledge sources: (1) ontology-driven edges derived from SNOMED CT and (2) co-occurrence priors extracted from EHRs. Subsequently, a time-aware transformer is employed to capture longitudinal dynamics from the graph-encoded patient representations. KAT-GNN is evaluated on three distinct datasets and tasks: coronary artery disease (CAD) prediction using the Chang Gung Research Database (CGRD) and in-hospital mortality prediction using the MIMIC-III and MIMIC-IV datasets. KAT-GNN achieves state-of-the-art performance in CAD prediction (AUROC: 0.9269 $\pm$ 0.0029) and demonstrated strong results in mortality prediction in MIMIC-III (AUROC: 0.9230 $\pm$ 0.0070) and MIMIC-IV (AUROC: 0.8849 $\pm$ 0.0089), consistently outperforming established baselines such as GRASP and RETAIN. Ablation studies confirm that both knowledge-based augmentation and the temporal modeling component are significant contributors to performance gains. These findings demonstrate that the integration of clinical knowledge into graph representations, coupled with a time-aware attention mechanism, provides an effective and generalizable approach for risk prediction across diverse clinical tasks and datasets.	10 pages, 3 figures
WindMiL: Equivariant Graph Learning for Wind Loading Prediction	2025-11-03	Show Accurate prediction of wind loading on buildings is crucial for structural safety and sustainable design, yet conventional approaches such as wind tunnel testing and large-eddy simulation (LES) are prohibitively expensive for large-scale exploration. Each LES case typically requires at least 24 hours of computation, making comprehensive parametric studies infeasible. We introduce WindMiL, a new machine learning framework that combines systematic dataset generation with symmetry-aware graph neural networks (GNNs). First, we introduce a large-scale dataset of wind loads on low-rise buildings by applying signed distance function interpolation to roof geometries and simulating 462 cases with LES across varying shapes and wind directions. Second, we develop a reflection-equivariant GNN that guarantees physically consistent predictions under mirrored geometries. Across interpolation and extrapolation evaluations, WindMiL achieves high accuracy for both the mean and the standard deviation of surface pressure coefficients (e.g., RMSE $\leq 0.02$ for mean $C_p$) and remains accurate under reflected-test evaluation, maintaining hit rates above $96%$ where the non-equivariant baseline model drops by more than $10%$. By pairing a systematic dataset with an equivariant surrogate, WindMiL enables efficient, scalable, and accurate predictions of wind loads on buildings.
An Interdisciplinary and Cross-Task Review on Missing Data Imputation	2025-11-03	Show Missing data is a fundamental challenge in data science, significantly hindering analysis and decision-making across a wide range of disciplines, including healthcare, bioinformatics, social science, e-commerce, and industrial monitoring. Despite decades of research and numerous imputation methods, the literature remains fragmented across fields, creating a critical need for a comprehensive synthesis that connects statistical foundations with modern machine learning advances. This work systematically reviews core concepts-including missingness mechanisms, single versus multiple imputation, and different imputation goals-and examines problem characteristics across various domains. It provides a thorough categorization of imputation methods, spanning classical techniques (e.g., regression, the EM algorithm) to modern approaches like low-rank and high-rank matrix completion, deep learning models (autoencoders, GANs, diffusion models, graph neural networks), and large language models. Special attention is given to methods for complex data types, such as tensors, time series, streaming data, graph-structured data, categorical data, and multimodal data. Beyond methodology, we investigate the crucial integration of imputation with downstream tasks like classification, clustering, and anomaly detection, examining both sequential pipelines and joint optimization frameworks. The review also assesses theoretical guarantees, benchmarking resources, and evaluation metrics. Finally, we identify critical challenges and future directions, emphasizing model selection and hyperparameter optimization, the growing importance of privacy-preserving imputation via federated learning, and the pursuit of generalizable models that can adapt across domains and data types, thereby outlining a roadmap for future research.
Over-squashing in Spatiotemporal Graph Neural Networks	2025-11-02	Show Graph Neural Networks (GNNs) have achieved remarkable success across various domains. However, recent theoretical advances have identified fundamental limitations in their information propagation capabilities, such as over-squashing, where distant nodes fail to effectively exchange information. While extensively studied in static contexts, this issue remains unexplored in Spatiotemporal GNNs (STGNNs), which process sequences associated with graph nodes. Nonetheless, the temporal dimension amplifies this challenge by increasing the information that must be propagated. In this work, we formalize the spatiotemporal over-squashing problem and demonstrate its distinct characteristics compared to the static case. Our analysis reveals that, counterintuitively, convolutional STGNNs favor information propagation from points temporally distant rather than close in time. Moreover, we prove that architectures that follow either time-and-space or time-then-space processing paradigms are equally affected by this phenomenon, providing theoretical justification for computationally efficient implementations. We validate our findings on synthetic and real-world datasets, providing deeper insights into their operational dynamics and principled guidance for more effective designs.	Accep... Accepted at NeurIPS 2025
GraphGeo: Multi-Agent Debate Framework for Visual Geo-localization with Heterogeneous Graph Neural Networks	2025-11-02	Show Visual geo-localization requires extensive geographic knowledge and sophisticated reasoning to determine image locations without GPS metadata. Traditional retrieval methods are constrained by database coverage and quality. Recent Large Vision-Language Models (LVLMs) enable direct location reasoning from image content, yet individual models struggle with diverse geographic regions and complex scenes. Existing multi-agent systems improve performance through model collaboration but treat all agent interactions uniformly. They lack mechanisms to handle conflicting predictions effectively. We propose \textbf{GraphGeo}, a multi-agent debate framework using heterogeneous graph neural networks for visual geo-localization. Our approach models diverse debate relationships through typed edges, distinguishing supportive collaboration, competitive argumentation, and knowledge transfer. We introduce a dual-level debate mechanism combining node-level refinement and edge-level argumentation modeling. A cross-level topology refinement strategy enables co-evolution between graph structure and agent representations. Experiments on multiple benchmarks demonstrate GraphGeo significantly outperforms state-of-the-art methods. Our framework transforms cognitive conflicts between agents into enhanced geo-localization accuracy through structured debate.
Let's Grow an Unbiased Community: Guiding the Fairness of Graphs via New Links	2025-11-02	Show Graph Neural Networks (GNNs) have achieved remarkable success across diverse applications. However, due to the biases in the graph structures, graph neural networks face significant challenges in fairness. Although the original user graph structure is generally biased, it is promising to guide these existing structures toward unbiased ones by introducing new links. The fairness guidance via new links could foster unbiased communities, thereby enhancing fairness in downstream applications. To address this issue, we propose a novel framework named FairGuide. Specifically, to ensure fairness in downstream tasks trained on fairness-guided graphs, we introduce a differentiable community detection task as a pseudo downstream task. Our theoretical analysis further demonstrates that optimizing fairness within this pseudo task effectively enhances structural fairness, promoting fairness generalization across diverse downstream applications. Moreover, FairGuide employs an effective strategy which leverages meta-gradients derived from the fairness-guidance objective to identify new links that significantly enhance structural fairness. Extensive experimental results demonstrate the effectiveness and generalizability of our proposed method across a variety of graph-based fairness tasks.
Hybrid-Task Meta-Learning: A GNN Approach for Scalable and Transferable Bandwidth Allocation	2025-11-02	Show In this paper, we develop a deep learning-based bandwidth allocation policy that is: 1) scalable with the number of users and 2) transferable to different communication scenarios, such as non-stationary wireless channels, different quality-of-service (QoS) requirements, and dynamically available resources. To support scalability, the bandwidth allocation policy is represented by a graph neural network (GNN), with which the number of training parameters does not change with the number of users. To enable the generalization of the GNN, we develop a hybrid-task meta-learning (HML) algorithm that trains the initial parameters of the GNN with different communication scenarios during meta-training. Next, during meta-testing, a few samples are used to fine-tune the GNN with unseen communication scenarios. Simulation results demonstrate that our HML approach can improve the initial performance by 8.79%, and sample efficiency by 73%, compared with existing benchmarks. After fine-tuning, our near-optimal GNN-based policy can achieve close to the same reward with much lower inference complexity compared to the optimal policy obtained using iterative optimization. Numerical results validate that our HML can reduce the computation time by approximately 200 to 2000 times than the optimal iterative algorithm.
Learning Repetition-Invariant Representations for Polymer Informatics	2025-11-01	Show Polymers are large macromolecules composed of repeating structural units known as monomers and are widely applied in fields such as energy storage, construction, medicine, and aerospace. However, existing graph neural network methods, though effective for small molecules, only model the single unit of polymers and fail to produce consistent vector representations for the true polymer structure with varying numbers of units. To address this challenge, we introduce Graph Repetition Invariance (GRIN), a novel method to learn polymer representations that are invariant to the number of repeating units in their graph representations. GRIN integrates a graph-based maximum spanning tree alignment with repeat-unit augmentation to ensure structural consistency. We provide theoretical guarantees for repetition-invariance from both model and data perspectives, demonstrating that three repeating units are the minimal augmentation required for optimal invariant representation learning. GRIN outperforms state-of-the-art baselines on both homopolymer and copolymer benchmarks, learning stable, repetition-invariant representations that generalize effectively to polymer chains of unseen sizes.	Accep... Accepted to NeurIPS 2025
TESGNN: Temporal Equivariant Scene Graph Neural Networks for Efficient and Robust Multi-View 3D Scene Understanding	2025-11-01	Show Scene graphs have proven to be highly effective for various scene understanding tasks due to their compact and explicit representation of relational information. However, current methods often overlook the critical importance of preserving symmetry when generating scene graphs from 3D point clouds, which can lead to reduced accuracy and robustness, particularly when dealing with noisy, multi-view data. Furthermore, a major limitation of prior approaches is the lack of temporal modeling to capture time-dependent relationships among dynamically evolving entities in a scene. To address these challenges, we propose Temporal Equivariant Scene Graph Neural Network (TESGNN), consisting of two key components: (1) an Equivariant Scene Graph Neural Network (ESGNN), which extracts information from 3D point clouds to generate scene graph while preserving crucial symmetry properties, and (2) a Temporal Graph Matching Network, which fuses scene graphs generated by ESGNN across multiple time sequences into a unified global representation using an approximate graph-matching algorithm. Our combined architecture TESGNN shown to be effective compared to existing methods in scene graph generation, achieving higher accuracy and faster training convergence. Moreover, we show that leveraging the symmetry-preserving property produces a more stable and accurate global scene representation compared to existing approaches. Finally, it is computationally efficient and easily implementable using existing frameworks, making it well-suited for real-time applications in robotics and computer vision. This approach paves the way for more robust and scalable solutions to complex multi-view scene understanding challenges. Our source code is publicly available at: https://github.com/HySonLab/TESGraph	arXiv... arXiv admin note: text overlap with arXiv:2407.00609
Can Classic GNNs Be Strong Baselines for Graph-level Tasks? Simple Architectures Meet Excellence	2025-11-01	Show Message-passing Graph Neural Networks (GNNs) are often criticized for their limited expressiveness, issues like over-smoothing and over-squashing, and challenges in capturing long-range dependencies. Conversely, Graph Transformers (GTs) are regarded as superior due to their employment of global attention mechanisms, which potentially mitigate these challenges. Literature frequently suggests that GTs outperform GNNs in graph-level tasks, especially for graph classification and regression on small molecular graphs. In this study, we explore the untapped potential of GNNs through an enhanced framework, GNN+, which integrates six widely used techniques: edge feature integration, normalization, dropout, residual connections, feed-forward networks, and positional encoding, to effectively tackle graph-level tasks. We conduct a systematic re-evaluation of three classic GNNs (GCN, GIN, and GatedGCN) enhanced by the GNN+ framework across 14 well-known graph-level datasets. Our results reveal that, contrary to prevailing beliefs, these classic GNNs consistently match or surpass the performance of GTs, securing top-three rankings across all datasets and achieving first place in eight. Furthermore, they demonstrate greater efficiency, running several times faster than GTs on many datasets. This highlights the potential of simple GNN architectures, challenging the notion that complex mechanisms in GTs are essential for superior graph-level performance. Our source code is available at https://github.com/LUOyk1999/GNNPlus.	ICML 2025
LPAC: Learnable Perception-Action-Communication Loops with Applications to Coverage Control	2025-10-31	Show Coverage control is the problem of navigating a robot swarm to collaboratively monitor features or a phenomenon of interest not known a priori. The problem is challenging in decentralized settings with robots that have limited communication and sensing capabilities. We propose a learnable Perception-Action-Communication (LPAC) architecture for the problem, wherein a convolutional neural network (CNN) processes localized perception; a graph neural network (GNN) facilitates robot communications; finally, a shallow multi-layer perceptron (MLP) computes robot actions. The GNN enables collaboration in the robot swarm by computing what information to communicate with nearby robots and how to incorporate received information. Evaluations show that the LPAC models -- trained using imitation learning -- outperform standard decentralized and centralized coverage control algorithms. The learned policy generalizes to environments different from the training dataset, transfers to larger environments with more robots, and is robust to noisy position estimates. The results indicate the suitability of LPAC architectures for decentralized navigation in robot swarms to achieve collaborative behavior.	20 Pa... 20 Pages, 20 figures,
Learning Sparse Approximate Inverse Preconditioners for Conjugate Gradient Solvers on GPUs	2025-10-31	Show The conjugate gradient solver (CG) is a prevalent method for solving symmetric and positive definite linear systems Ax=b, where effective preconditioners are crucial for fast convergence. Traditional preconditioners rely on prescribed algorithms to offer rigorous theoretical guarantees, while limiting their ability to exploit optimization from data. Existing learning-based methods often utilize Graph Neural Networks (GNNs) to improve the performance and speed up the construction. However, their reliance on incomplete factorization leads to significant challenges: the associated triangular solve hinders GPU parallelization in practice, and introduces long-range dependencies which are difficult for GNNs to model. To address these issues, we propose a learning-based method to generate GPU-friendly preconditioners, particularly using GNNs to construct Sparse Approximate Inverse (SPAI) preconditioners, which avoids triangular solves and requires only two matrix-vector products at each CG step. The locality of matrix-vector product is compatible with the local propagation mechanism of GNNs. The flexibility of GNNs also allows our approach to be applied in a wide range of scenarios. Furthermore, we introduce a statistics-based scale-invariant loss function. Its design matches CG's property that the convergence rate depends on the condition number, rather than the absolute scale of A, leading to improved performance of the learned preconditioner. Evaluations on three PDE-derived datasets and one synthetic dataset demonstrate that our method outperforms standard preconditioners (Diagonal, IC, and traditional SPAI) and previous learning-based preconditioners on GPUs. We reduce solution time on GPUs by 40%-53% (68%-113% faster), along with better condition numbers and superior generalization performance. Source code available at https://github.com/Adversarr/LearningSparsePreconditioner4GPU	NeurIPS 2025, poster
Spectral Neural Graph Sparsification	2025-10-31	Show Graphs are central to modeling complex systems in domains such as social networks, molecular chemistry, and neuroscience. While Graph Neural Networks, particularly Graph Convolutional Networks, have become standard tools for graph learning, they remain constrained by reliance on fixed structures and susceptibility to over-smoothing. We propose the Spectral Preservation Network, a new framework for graph representation learning that generates reduced graphs serving as faithful proxies of the original, enabling downstream tasks such as community detection, influence propagation, and information diffusion at a reduced computational cost. The Spectral Preservation Network introduces two key components: the Joint Graph Evolution layer and the Spectral Concordance loss. The former jointly transforms both the graph topology and the node feature matrix, allowing the structure and attributes to evolve adaptively across layers and overcoming the rigidity of static neighborhood aggregation. The latter regularizes these transformations by enforcing consistency in both the spectral properties of the graph and the feature vectors of the nodes. We evaluate the effectiveness of Spectral Preservation Network on node-level sparsification by analyzing well-established metrics and benchmarking against state-of-the-art methods. The experimental results demonstrate the superior performance and clear advantages of our approach.
Geometry-Aware Edge Pooling for Graph Neural Networks	2025-10-31	Show Graph Neural Networks (GNNs) have shown significant success for graph-based tasks. Motivated by the prevalence of large datasets in real-world applications, pooling layers are crucial components of GNNs. By reducing the size of input graphs, pooling enables faster training and potentially better generalisation. However, existing pooling operations often optimise for the learning task at the expense of discarding fundamental graph structures, thus reducing interpretability. This leads to unreliable performance across dataset types, downstream tasks and pooling ratios. Addressing these concerns, we propose novel graph pooling layers for structure-aware pooling via edge collapses. Our methods leverage diffusion geometry and iteratively reduce a graph's size while preserving both its metric structure and its structural diversity. We guide pooling using magnitude, an isometry-invariant diversity measure, which permits us to control the fidelity of the pooling process. Further, we use the spread of a metric space as a faster and more stable alternative ensuring computational efficiency. Empirical results demonstrate that our methods (i) achieve top performance compared to alternative pooling layers across a range of diverse graph classification tasks, (ii) preserve key spectral properties of the input graphs, and (iii) retain high accuracy across varying pooling ratios.	Accep... Accepted at the 39th Conference on Neural Information Processing Systems (NeurIPS) 2025. Our code is available at https://github.com/aidos-lab/mag_edge_pool
Multi-Modal Feature Fusion for Spatial Morphology Analysis of Traditional Villages via Hierarchical Graph Neural Networks	2025-10-31	Show Villages areas hold significant importance in the study of human-land relationships. However, with the advancement of urbanization, the gradual disappearance of spatial characteristics and the homogenization of landscapes have emerged as prominent issues. Existing studies primarily adopt a single-disciplinary perspective to analyze villages spatial morphology and its influencing factors, relying heavily on qualitative analysis methods. These efforts are often constrained by the lack of digital infrastructure and insufficient data. To address the current research limitations, this paper proposes a Hierarchical Graph Neural Network (HGNN) model that integrates multi-source data to conduct an in-depth analysis of villages spatial morphology. The framework includes two types of nodes-input nodes and communication nodes-and two types of edges-static input edges and dynamic communication edges. By combining Graph Convolutional Networks (GCN) and Graph Attention Networks (GAT), the proposed model efficiently integrates multimodal features under a two-stage feature update mechanism. Additionally, based on existing principles for classifying villages spatial morphology, the paper introduces a relational pooling mechanism and implements a joint training strategy across 17 subtypes. Experimental results demonstrate that this method achieves significant performance improvements over existing approaches in multimodal fusion and classification tasks. Additionally, the proposed joint optimization of all sub-types lifts mean accuracy/F1 from 0.71/0.83 (independent models) to 0.82/0.90, driven by a 6% gain for parcel tasks. Our method provides scientific evidence for exploring villages spatial patterns and generative logic.
MDAS-GNN: Multi-Dimensional Spatiotemporal GNN with Spatial Diffusion for Urban Traffic Risk Forecasting	2025-10-31	Show Traffic accidents represent a critical public health challenge, claiming over 1.35 million lives annually worldwide. Traditional accident prediction models treat road segments independently, failing to capture complex spatial relationships and temporal dependencies in urban transportation networks. This study develops MDAS-GNN, a Multi-Dimensional Attention-based Spatial-diffusion Graph Neural Network integrating three core risk dimensions: traffic safety, infrastructure, and environmental risk. The framework employs feature-specific spatial diffusion mechanisms and multi-head temporal attention to capture dependencies across different time horizons. Evaluated on UK Department for Transport accident data across Central London, South Manchester, and SE Birmingham, MDASGNN achieves superior performance compared to established baseline methods. The model maintains consistently low prediction errors across short, medium, and long-term periods, with particular strength in long-term forecasting. Ablation studies confirm that integrated multi-dimensional features outperform singlefeature approaches, reducing prediction errors by up to 40%. This framework provides civil engineers and urban planners with advanced predictive capabilities for transportation infrastructure design, enabling data-driven decisions for road network optimization, infrastructure resource improvements, and strategic safety interventions in urban development projects.
MeixnerNet: Adaptive and Robust Spectral Graph Neural Networks with Discrete Orthogonal Polynomials	2025-10-30	Show Spectral Graph Neural Networks (GNNs) have achieved state-of-the-art results by defining graph convolutions in the spectral domain. A common approach, popularized by ChebyNet, is to use polynomial filters based on continuous orthogonal polynomials (e.g., Chebyshev). This creates a theoretical disconnect, as these continuous-domain filters are applied to inherently discrete graph structures. We hypothesize this mismatch can lead to suboptimal performance and fragility to hyperparameter settings. In this paper, we introduce MeixnerNet, a novel spectral GNN architecture that employs discrete orthogonal polynomials -- specifically, the Meixner polynomials $M_k(x; \beta, c)$. Our model makes the two key shape parameters of the polynomial, beta and c, learnable, allowing the filter to adapt its polynomial basis to the specific spectral properties of a given graph. We overcome the significant numerical instability of these polynomials by introducing a novel stabilization technique that combines Laplacian scaling with per-basis LayerNorm. We demonstrate experimentally that MeixnerNet achieves competitive-to-superior performance against the strong ChebyNet baseline at the optimal K = 2 setting (winning on 2 out of 3 benchmarks). More critically, we show that MeixnerNet is exceptionally robust to variations in the polynomial degree K, a hyperparameter to which ChebyNet proves to be highly fragile, collapsing in performance where MeixnerNet remains stable.
A Cloud-Based Spatio-Temporal GNN-Transformer Hybrid Model for Traffic Flow Forecasting with External Feature Integration	2025-10-30	Show Accurate traffic flow forecasting is essential for the development of intelligent transportation systems (ITS), supporting tasks such as traffic signal optimization, congestion management, and route planning. Traditional models often fail to effectively capture complex spatial-temporal dependencies in large-scale road networks, especially under the influence of external factors such as weather, holidays, and traffic accidents. To address this challenge, this paper proposes a cloud-based hybrid model that integrates Spatio-Temporal Graph Neural Networks (ST-GNN) with a Transformer architecture for traffic flow prediction. The model leverages the strengths of GNNs in modeling spatial correlations across road networks and the Transformers' ability to capture long-term temporal dependencies. External contextual features are incorporated via feature fusion to enhance predictive accuracy. The proposed model is deployed on a cloud computing platform to achieve scalability and real-time adaptability. Experimental evaluation of the dataset shows that our model outperforms baseline methods (LSTM, TCN, GCN, pure Transformer) with an RMSE of only 17.92 and a MAE of only 10.53. These findings suggest that the hybrid GNN-Transformer approach provides an effective and scalable solution for cloud-based ITS applications, offering methodological advancements for traffic flow forecasting and practical implications for congestion mitigation.
Graph Semi-Supervised Learning for Point Classification on Data Manifolds	2025-10-30	Show We propose a graph semi-supervised learning framework for classification tasks on data manifolds. Motivated by the manifold hypothesis, we model data as points sampled from a low-dimensional manifold $\mathcal{M} \subset \mathbb{R}^F$. The manifold is approximated in an unsupervised manner using a variational autoencoder (VAE), where the trained encoder maps data to embeddings that represent their coordinates in $\mathbb{R}^F$. A geometric graph is constructed with Gaussian-weighted edges inversely proportional to distances in the embedding space, transforming the point classification problem into a semi-supervised node classification task on the graph. This task is solved using a graph neural network (GNN). Our main contribution is a theoretical analysis of the statistical generalization properties of this data-to-manifold-to-graph pipeline. We show that, under uniform sampling from $\mathcal{M}$, the generalization gap of the semi-supervised task diminishes with increasing graph size, up to the GNN training error. Leveraging a training procedure which resamples a slightly larger graph at regular intervals during training, we then show that the generalization gap can be reduced even further, vanishing asymptotically. Finally, we validate our findings with numerical experiments on image classification benchmarks, demonstrating the empirical effectiveness of our approach.	16 pages, 3 figures
HEIR: Learning Graph-Based Motion Hierarchies	2025-10-30	Show Hierarchical structures of motion exist across research fields, including computer vision, graphics, and robotics, where complex dynamics typically arise from coordinated interactions among simpler motion components. Existing methods to model such dynamics typically rely on manually-defined or heuristic hierarchies with fixed motion primitives, limiting their generalizability across different tasks. In this work, we propose a general hierarchical motion modeling method that learns structured, interpretable motion relationships directly from data. Our method represents observed motions using graph-based hierarchies, explicitly decomposing global absolute motions into parent-inherited patterns and local motion residuals. We formulate hierarchy inference as a differentiable graph learning problem, where vertices represent elemental motions and directed edges capture learned parent-child dependencies through graph neural networks. We evaluate our hierarchical reconstruction approach on three examples: 1D translational motion, 2D rotational motion, and dynamic 3D scene deformation via Gaussian splatting. Experimental results show that our method reconstructs the intrinsic motion hierarchy in 1D and 2D cases, and produces more realistic and interpretable deformations compared to the baseline on dynamic 3D Gaussian splatting scenes. By providing an adaptable, data-driven hierarchical modeling paradigm, our method offers a formulation applicable to a broad range of motion-centric tasks. Project Page: https://light.princeton.edu/HEIR/	Code ... Code link: https://github.com/princeton-computational-imaging/HEIR
Understanding Generalization in Node and Link Prediction	2025-10-30	Show Using message-passing graph neural networks (MPNNs) for node and link prediction is crucial in various scientific and industrial domains, which has led to the development of diverse MPNN architectures. Besides working well in practical settings, their ability to generalize beyond the training set remains poorly understood. While some studies have explored MPNNs' generalization in graph-level prediction tasks, much less attention has been given to node- and link-level predictions. Existing works often rely on unrealistic i.i.d.@ assumptions, overlooking possible correlations between nodes or links, and assuming fixed aggregation and impractical loss functions while neglecting the influence of graph structure. In this work, we introduce a unified framework to analyze the generalization properties of MPNNs in inductive and transductive node and link prediction settings, incorporating diverse architectural parameters and loss functions and quantifying the influence of graph structure. Additionally, our proposed generalization framework can be applied beyond graphs to any classification task under the inductive or transductive setting. Our empirical study supports our theoretical insights, deepening our understanding of MPNNs' generalization capabilities in these tasks.	arXiv... arXiv admin note: text overlap with arXiv:2412.07106
UnifiedFL: A Dynamic Unified Learning Framework for Equitable Federation	2025-10-30	Show Federated learning (FL) has emerged as a key paradigm for collaborative model training across multiple clients without sharing raw data, enabling privacy-preserving applications in areas such as radiology and pathology. However, works on collaborative training across clients with fundamentally different neural architectures and non-identically distributed datasets remain scarce. Existing FL frameworks face several limitations. Despite claiming to support architectural heterogeneity, most recent FL methods only tolerate variants within a single model family (e.g., shallower, deeper, or wider CNNs), still presuming a shared global architecture and failing to accommodate federations where clients deploy fundamentally different network types (e.g., CNNs, GNNs, MLPs). Moreover, existing approaches often address only statistical heterogeneity while overlooking the domain-fracture problem, where each client's data distribution differs markedly from that faced at testing time, undermining model generalizability. When clients use different architectures, have non-identically distributed data, and encounter distinct test domains, current methods perform poorly. To address these challenges, we propose UnifiedFL, a dynamic federated learning framework that represents heterogeneous local networks as nodes and edges in a directed model graph optimized by a shared graph neural network (GNN). UnifiedFL introduces (i) a common GNN to parameterize all architectures, (ii) distance-driven clustering via Euclidean distances between clients' parameters, and (iii) a two-tier aggregation policy balancing convergence and diversity. Experiments on MedMNIST classification and hippocampus segmentation benchmarks demonstrate UnifiedFL's superior performance. Code and data: https://github.com/basiralab/UnifiedFL
From Embedding to Control: Representations for Stochastic Multi-Object Systems	2025-10-30	Show This paper studies how to achieve accurate modeling and effective control in stochastic nonlinear dynamics with multiple interacting objects. However, non-uniform interactions and random topologies make this task challenging. We address these challenges by proposing \textit{Graph Controllable Embeddings} (GCE), a general framework to learn stochastic multi-object dynamics for linear control. Specifically, GCE is built on Hilbert space embeddings, allowing direct embedding of probability distributions of controlled stochastic dynamics into a reproducing kernel Hilbert space (RKHS), which enables linear operations in its RKHS while retaining nonlinear expressiveness. We provide theoretical guarantees on the existence, convergence, and applicability of GCE. Notably, a mean field approximation technique is adopted to efficiently capture inter-object dependencies and achieve provably low sample complexity. By integrating graph neural networks, we construct data-dependent kernel features that are capable of adapting to dynamic interaction patterns and generalizing to even unseen topologies with only limited training instances. GCE scales seamlessly to multi-object systems of varying sizes and topologies. Leveraging the linearity of Hilbert spaces, GCE also supports simple yet effective control algorithms for synthesizing optimal sequences. Experiments on physical systems, robotics, and power grids validate GCE and demonstrate consistent performance improvement over various competitive embedding methods in both in-distribution and few-shot tests
A Survey of Heterogeneous Graph Neural Networks for Cybersecurity Anomaly Detection	2025-10-30	Show Anomaly detection is a critical task in cybersecurity, where identifying insider threats, access violations, and coordinated attacks is essential for ensuring system resilience. Graph-based approaches have become increasingly important for modeling entity interactions, yet most rely on homogeneous and static structures, which limits their ability to capture the heterogeneity and temporal evolution of real-world environments. Heterogeneous Graph Neural Networks (HGNNs) have emerged as a promising paradigm for anomaly detection by incorporating type-aware transformations and relation-sensitive aggregation, enabling more expressive modeling of complex cyber data. However, current research on HGNN-based anomaly detection remains fragmented, with diverse modeling strategies, limited comparative evaluation, and an absence of standardized benchmarks. To address this gap, we provide a comprehensive survey of HGNN-based anomaly detection methods in cybersecurity. We introduce a taxonomy that classifies approaches by anomaly type and graph dynamics, analyze representative models, and map them to key cybersecurity applications. We also review commonly used benchmark datasets and evaluation metrics, highlighting their strengths and limitations. Finally, we identify key open challenges related to modeling, data, and deployment, and outline promising directions for future research. This survey aims to establish a structured foundation for advancing HGNN-based anomaly detection toward scalable, interpretable, and practically deployable solutions.	37 pa... 37 pages, 4 figures, 86 references. Submitted to Journal of Computer Security (under review)
Morphology-Aware Graph Reinforcement Learning for Tensegrity Robot Locomotion	2025-10-30	Show Tensegrity robots combine rigid rods and elastic cables, offering high resilience and deployability but posing major challenges for locomotion control due to their underactuated and highly coupled dynamics. This paper introduces a morphology-aware reinforcement learning framework that integrates a graph neural network (GNN) into the Soft Actor-Critic (SAC) algorithm. By representing the robot's physical topology as a graph, the proposed GNN-based policy captures coupling among components, enabling faster and more stable learning than conventional multilayer perceptron (MLP) policies. The method is validated on a physical 3-bar tensegrity robot across three locomotion primitives, including straight-line tracking and bidirectional turning. It shows superior sample efficiency, robustness to noise and stiffness variations, and improved trajectory accuracy. Notably, the learned policies transfer directly from simulation to hardware without fine-tuning, achieving stable real-world locomotion. These results demonstrate the advantages of incorporating structural priors into reinforcement learning for tensegrity robot control.
Data-driven Projection Generation for Efficiently Solving Heterogeneous Quadratic Programming Problems	2025-10-30	Show We propose a data-driven framework for efficiently solving quadratic programming (QP) problems by reducing the number of variables in high-dimensional QPs using instance-specific projection. A graph neural network-based model is designed to generate projections tailored to each QP instance, enabling us to produce high-quality solutions even for previously unseen problems. The model is trained on heterogeneous QPs to minimize the expected objective value evaluated on the projected solutions. This is formulated as a bilevel optimization problem; the inner optimization solves the QP under a given projection using a QP solver, while the outer optimization updates the model parameters. We develop an efficient algorithm to solve this bilevel optimization problem, which computes parameter gradients without backpropagating through the solver. We provide a theoretical analysis of the generalization ability of solving QPs with projection matrices generated by neural networks. Experimental results demonstrate that our method produces high-quality feasible solutions with reduced computation time, outperforming existing methods.
Hierarchical Graph Networks for Accurate Weather Forecasting via Lightweight Training	2025-10-29	Show Climate events arise from intricate, multivariate dynamics governed by global-scale drivers, profoundly impacting food, energy, and infrastructure. Yet, accurate weather prediction remains elusive due to physical processes unfolding across diverse spatio-temporal scales, which fixed-resolution methods cannot capture. Hierarchical Graph Neural Networks (HGNNs) offer a multiscale representation, but nonlinear downward mappings often erase global trends, weakening the integration of physics into forecasts. We introduce HiFlowCast and its ensemble variant HiAntFlow, HGNNs that embed physics within a multiscale prediction framework. Two innovations underpin their design: a Latent-Memory-Retention mechanism that preserves global trends during downward traversal, and a Latent-to-Physics branch that integrates PDE solution fields across diverse scales. Our Flow models cut errors by over 5% at 13-day lead times and by 5-8% under 1st and 99th quantile extremes, improving reliability for rare events. Leveraging pretrained model weights, they converge within a single epoch, reducing training cost and their carbon footprint. Such efficiency is vital as the growing scale of machine learning challenges sustainability and limits research accessibility. Code and model weights are in the supplementary materials.
Fixed-point graph convolutional networks against adversarial attacks	2025-10-29	Show Adversarial attacks present a significant risk to the integrity and performance of graph neural networks, particularly in tasks where graph structure and node features are vulnerable to manipulation. In this paper, we present a novel model, called fixed-point iterative graph convolutional network (Fix-GCN), which achieves robustness against adversarial perturbations by effectively capturing higher-order node neighborhood information in the graph without additional memory or computational complexity. Specifically, we introduce a versatile spectral modulation filter and derive the feature propagation rule of our model using fixed-point iteration. Unlike traditional defense mechanisms that rely on additional design elements to counteract attacks, the proposed graph filter provides a flexible-pass filtering approach, allowing it to selectively attenuate high-frequency components while preserving low-frequency structural information in the graph signal. By iteratively updating node representations, our model offers a flexible and efficient framework for preserving essential graph information while mitigating the impact of adversarial manipulation. We demonstrate the effectiveness of the proposed model through extensive experiments on various benchmark graph datasets, showcasing its resilience against adversarial attacks.
Robust GNN Watermarking via Implicit Perception of Topological Invariants	2025-10-29	Show Graph Neural Networks (GNNs) are valuable intellectual property, yet many watermarks rely on backdoor triggers that break under common model edits and create ownership ambiguity. We present InvGNN-WM, which ties ownership to a model's implicit perception of a graph invariant, enabling trigger-free, black-box verification with negligible task impact. A lightweight head predicts normalized algebraic connectivity on an owner-private carrier set; a sign-sensitive decoder outputs bits, and a calibrated threshold controls the false-positive rate. Across diverse node and graph classification datasets and backbones, InvGNN-WM matches clean accuracy while yielding higher watermark accuracy than trigger- and compression-based baselines. It remains strong under unstructured pruning, fine-tuning, and post-training quantization; plain knowledge distillation (KD) weakens the mark, while KD with a watermark loss (KD+WM) restores it. We provide guarantees for imperceptibility and robustness, and we prove that exact removal is NP-complete.
Graph Network-based Structural Simulator: Graph Neural Networks for Structural Dynamics	2025-10-29	Show Graph Neural Networks (GNNs) have recently been explored as surrogate models for numerical simulations. While their applications in computational fluid dynamics have been investigated, little attention has been given to structural problems, especially for dynamic cases. To address this gap, we introduce the Graph Network-based Structural Simulator (GNSS), a GNN framework for surrogate modeling of dynamic structural problems. GNSS follows the encode-process-decode paradigm typical of GNN-based machine learning models, and its design makes it particularly suited for dynamic simulations thanks to three key features: (i) expressing node kinematics in node-fixed local frames, which avoids catastrophic cancellation in finite-difference velocities; (ii) employing a sign-aware regression loss, which reduces phase errors in long rollouts; and (iii) using a wavelength-informed connectivity radius, which optimizes graph construction. We evaluate GNSS on a case study involving a beam excited by a 50kHz Hanning-modulated pulse. The results show that GNSS accurately reproduces the physics of the problem over hundreds of timesteps and generalizes to unseen loading conditions, where existing GNNs fail to converge or deliver meaningful predictions. Compared with explicit finite element baselines, GNSS achieves substantial inference speedups while preserving spatial and temporal fidelity. These findings demonstrate that locality-preserving GNNs with physics-consistent update rules are a competitive alternative for dynamic, wave-dominated structural simulations.	16 pages, 14 figures
A method for the systematic generation of graph XAI benchmarks via Weisfeiler-Leman coloring	2025-10-29	Show Graph neural networks have become the de facto model for learning from structured data. However, the decision-making process of GNNs remains opaque to the end user, which undermines their use in safety-critical applications. Several explainable AI techniques for graphs have been developed to address this major issue. Focusing on graph classification, these explainers identify subgraph motifs that explain predictions. Therefore, a robust benchmarking of graph explainers is required to ensure that the produced explanations are of high quality, i.e., aligned with the GNN's decision process. However, current graph-XAI benchmarks are limited to simplistic synthetic datasets or a few real-world tasks curated by domain experts, hindering rigorous and reproducible evaluation, and consequently stalling progress in the field. To overcome these limitations, we propose a method to automate the construction of graph XAI benchmarks from generic graph classification datasets. Our approach leverages the Weisfeiler-Leman color refinement algorithm to efficiently perform approximate subgraph matching and mine class-discriminating motifs, which serve as proxy ground-truth class explanations. At the same time, we ensure that these motifs can be learned by GNNs because their discriminating power aligns with WL expressiveness. This work also introduces the OpenGraphXAI benchmark suite, which consists of 15 ready-made graph-XAI datasets derived by applying our method to real-world molecular classification datasets. The suite is available to the public along with a codebase to generate over 2,000 additional graph-XAI benchmarks. Finally, we present a use case that illustrates how the suite can be used to assess the effectiveness of a selection of popular graph explainers, demonstrating the critical role of a sufficiently large benchmark collection for improving the significance of experimental results.
Exploring End-to-end Differentiable Neural Charged Particle Tracking -- A Loss Landscape Perspective	2025-10-29	Show Measurement and analysis of high energetic particles for scientific, medical or industrial applications is a complex procedure, requiring the design of sophisticated detector and data processing systems. The development of adaptive and differentiable software pipelines using a combination of conventional and machine learning algorithms is therefore getting ever more important to optimize and operate the system efficiently while maintaining end-to-end (E2E) differentiability. We propose for the application of charged particle tracking an E2E differentiable decision-focused learning scheme using graph neural networks with combinatorial components solving a linear assignment problem for each detector layer. We demonstrate empirically that including differentiable variations of discrete assignment operations allows for efficient network optimization, working better or on par with approaches that lack E2E differentiability. In additional studies, we dive deeper into the optimization process and provide further insights from a loss landscape perspective. We demonstrate that while both methods converge into similar performing, globally well-connected regions, they suffer under substantial predictive instability across initialization and optimization methods, which can have unpredictable consequences on the performance of downstream tasks such as image reconstruction. We also point out a dependency between the interpolation factor of the gradient estimator and the prediction stability of the model, suggesting the choice of sufficiently small values. Given the strong global connectivity of learned solutions and the excellent training performance, we argue that E2E differentiability provides, besides the general availability of gradient information, an important tool for robust particle tracking to mitigate prediction instabilities by favoring solutions that perform well on downstream tasks.	Publi... Published in Transactions on Machine Learning Research (TMLR), 2025
GnnXemplar: Exemplars to Explanations -- Natural Language Rules for Global GNN Interpretability	2025-10-29	Show Graph Neural Networks (GNNs) are widely used for node classification, yet their opaque decision-making limits trust and adoption. While local explanations offer insights into individual predictions, global explanation methods, those that characterize an entire class, remain underdeveloped. Existing global explainers rely on motif discovery in small graphs, an approach that breaks down in large, real-world settings where subgraph repetition is rare, node attributes are high-dimensional, and predictions arise from complex structure-attribute interactions. We propose GnnXemplar, a novel global explainer inspired from Exemplar Theory from cognitive science. GnnXemplar identifies representative nodes in the GNN embedding space, exemplars, and explains predictions using natural language rules derived from their neighborhoods. Exemplar selection is framed as a coverage maximization problem over reverse k-nearest neighbors, for which we provide an efficient greedy approximation. To derive interpretable rules, we employ a self-refining prompt strategy using large language models (LLMs). Experiments across diverse benchmarks show that GnnXemplar significantly outperforms existing methods in fidelity, scalability, and human interpretability, as validated by a user study with 60 participants.	38 pa... 38 pages, 20 figures, NeurIPS 2025 (Oral)
FastJAM: a Fast Joint Alignment Model for Images	2025-10-29	Show Joint Alignment (JA) of images aims to align a collection of images into a unified coordinate frame, such that semantically-similar features appear at corresponding spatial locations. Most existing approaches often require long training times, large-capacity models, and extensive hyperparameter tuning. We introduce FastJAM, a rapid, graph-based method that drastically reduces the computational complexity of joint alignment tasks. FastJAM leverages pairwise matches computed by an off-the-shelf image matcher, together with a rapid nonparametric clustering, to construct a graph representing intra- and inter-image keypoint relations. A graph neural network propagates and aggregates these correspondences, efficiently predicting per-image homography parameters via image-level pooling. Utilizing an inverse-compositional loss, that eliminates the need for a regularization term over the predicted transformations (and thus also obviates the hyperparameter tuning associated with such terms), FastJAM performs image JA quickly and effectively. Experimental results on several benchmarks demonstrate that FastJAM achieves results better than existing modern JA methods in terms of alignment quality, while reducing computation time from hours or minutes to mere seconds. Our code is available at our project webpage, https://bgu-cs-vil.github.io/FastJAM/	Accep... Accepted to NeurIPS 2025. Pages 1-10 are the Main Paper. Pages 23-31 are Supplemental Material. FastJAM website - https://bgu-cs-vil.github.io/FastJAM/
Expand and Compress: Exploring Tuning Principles for Continual Spatio-Temporal Graph Forecasting	2025-10-29	Show The widespread deployment of sensing devices leads to a surge in data for spatio-temporal forecasting applications such as traffic flow, air quality, and wind energy. Although spatio-temporal graph neural networks have achieved success in modeling various static spatio-temporal forecasting scenarios, real-world spatio-temporal data are typically received in a streaming manner, and the network continuously expands with the installation of new sensors. Thus, spatio-temporal forecasting in streaming scenarios faces dual challenges: the inefficiency of retraining models over newly arrived data and the detrimental effects of catastrophic forgetting over long-term history. To address these challenges, we propose a novel prompt tuning-based continuous forecasting method, following two fundamental tuning principles guided by empirical and theoretical analysis: expand and compress, which effectively resolve the aforementioned problems with lightweight tuning parameters. Specifically, we integrate the base spatio-temporal graph neural network with a continuous prompt pool, utilizing stored prompts (i.e., few learnable parameters) in memory, and jointly optimize them with the base spatio-temporal graph neural network. This method ensures that the model sequentially learns from the spatio-temporal data stream to accomplish tasks for corresponding periods. Extensive experimental results on multiple real-world datasets demonstrate the multi-faceted superiority of our method over the state-of-the-art baselines, including effectiveness, efficiency, universality, etc.	Accep... Accepted by ICLR 2025
S'MoRE: Structural Mixture of Residual Experts for Parameter-Efficient LLM Fine-tuning	2025-10-29	Show Fine-tuning pre-trained large language models (LLMs) presents a dual challenge of balancing parameter efficiency and model capacity. Existing methods like low-rank adaptations (LoRA) are efficient but lack flexibility, while Mixture-of-Experts (MoE) enhance model capacity at the cost of more & under-utilized parameters. To address these limitations, we propose Structural Mixture of Residual Experts (S'MoRE), a novel framework that seamlessly integrates the efficiency of LoRA with the flexibility of MoE. Conceptually, S'MoRE employs hierarchical low-rank decomposition of expert weights, yielding residuals of varying orders interconnected in a multi-layer structure. By routing input tokens through sub-trees of residuals, S'MoRE emulates the capacity of numerous experts by instantiating and assembling just a few low-rank matrices. We craft the inter-layer propagation of S'MoRE's residuals as a special type of Graph Neural Network (GNN), and prove that under similar parameter budget, S'MoRE improves structural flexibility of traditional MoE (or Mixture-of-LoRA) by exponential order. Comprehensive theoretical analysis and empirical results demonstrate that S'MoRE achieves superior fine-tuning performance, offering a transformative approach for efficient LLM adaptation. Our implementation is available at: https://github.com/ZimpleX/SMoRE-LLM.	NeurIPS 2025
Plexus: Taming Billion-edge Graphs with 3D Parallel Full-graph GNN Training	2025-10-29	Show Graph neural networks (GNNs) leverage the connectivity and structure of real-world graphs to learn intricate properties and relationships between nodes. Many real-world graphs exceed the memory capacity of a GPU due to their sheer size, and training GNNs on such graphs requires techniques such as mini-batch sampling to scale. The alternative approach of distributed full-graph training suffers from high communication overheads and load imbalance due to the irregular structure of graphs. We propose a three-dimensional (3D) parallel approach for full-graph training that tackles these issues and scales to billion-edge graphs. In addition, we introduce optimizations such as a double permutation scheme for load balancing, and a performance model to predict the optimal 3D configuration of our parallel implementation -- Plexus. We evaluate Plexus on six different graph datasets and show scaling results on up to 2048 GPUs of Perlmutter, and 1024 GPUs of Frontier. Plexus achieves unprecedented speedups of 2.3-12.5x over prior state of the art, and a reduction in time-to-solution by 5.2-8.7x on Perlmutter and 7.0-54.2x on Frontier.
Attention Augmented GNN RNN-Attention Models for Advanced Cybersecurity Intrusion Detection	2025-10-29	Show In this paper, we propose a novel hybrid deep learning architecture that synergistically combines Graph Neural Networks (GNNs), Recurrent Neural Networks (RNNs), and multi-head attention mechanisms to significantly enhance cybersecurity intrusion detection capabilities. By leveraging the comprehensive UNSW-NB15 dataset containing diverse network traffic patterns, our approach effectively captures both spatial dependencies through graph structural relationships and temporal dynamics through sequential analysis of network events. The integrated attention mechanism provides dual benefits of improved model interpretability and enhanced feature selection, enabling cybersecurity analysts to focus computational resources on high-impact security events -- a critical requirement in modern real-time intrusion detection systems. Our extensive experimental evaluation demonstrates that the proposed hybrid model achieves superior performance compared to traditional machine learning approaches and standalone deep learning models across multiple evaluation metrics, including accuracy, precision, recall, and F1-score. The model achieves particularly strong performance in detecting sophisticated attack patterns such as Advanced Persistent Threats (APTs), Distributed Denial of Service (DDoS) attacks, and zero-day exploits, making it a promising solution for next-generation cybersecurity applications in complex network environments.
Learning Fair Graph Representations with Multi-view Information Bottleneck	2025-10-29	Show Graph neural networks (GNNs) excel on relational data by passing messages over node features and structure, but they can amplify training data biases, propagating discriminatory attributes and structural imbalances into unfair outcomes. Many fairness methods treat bias as a single source, ignoring distinct attribute and structure effects and leading to suboptimal fairness and utility trade-offs. To overcome this challenge, we propose FairMIB, a multi-view information bottleneck framework designed to decompose graphs into feature, structural, and diffusion views for mitigating complexity biases in GNNs. Especially, the proposed FairMIB employs contrastive learning to maximize cross-view mutual information for bias-free representation learning. It further integrates multi-perspective conditional information bottleneck objectives to balance task utility and fairness by minimizing mutual information with sensitive attributes. Additionally, FairMIB introduces an inverse probability-weighted (IPW) adjacency correction in the diffusion view, which reduces the spread of bias propagation during message passing. Experiments on five real-world benchmark datasets demonstrate that FairMIB achieves state-of-the-art performance across both utility and fairness metrics.
SHA-256 Infused Embedding-Driven Generative Modeling of High-Energy Molecules in Low-Data Regimes	2025-10-28	Show High-energy materials (HEMs) are critical for propulsion and defense domains, yet their discovery remains constrained by experimental data and restricted access to testing facilities. This work presents a novel approach toward high-energy molecules by combining Long Short-Term Memory (LSTM) networks for molecular generation and Attentive Graph Neural Networks (GNN) for property predictions. We propose a transformative embedding space construction strategy that integrates fixed SHA-256 embeddings with partially trainable representations. Unlike conventional regularization techniques, this changes the representational basis itself, reshaping the molecular input space before learning begins. Without recourse to pretraining, the generator achieves 67.5% validity and 37.5% novelty. The generated library exhibits a mean Tanimoto coefficient of 0.214 relative to training set signifying the ability of framework to generate a diverse chemical space. We identified 37 new super explosives higher than 9 km/s predicted detonation velocity.
Graph Neural Network Assisted Genetic Algorithm for Structural Dynamic Response and Parameter Optimization	2025-10-28	Show The optimization of structural parameters, such as mass(m), stiffness(k), and damping coefficient(c), is critical for designing efficient, resilient, and stable structures. Conventional numerical approaches, including Finite Element Method (FEM) and Computational Fluid Dynamics (CFD) simulations, provide high-fidelity results but are computationally expensive for iterative optimization tasks, as each evaluation requires solving the governing equations for every parameter combination. This study proposes a hybrid data-driven framework that integrates a Graph Neural Network (GNN) surrogate model with a Genetic Algorithm (GA) optimizer to overcome these challenges. The GNN is trained to accurately learn the nonlinear mapping between structural parameters and dynamic displacement responses, enabling rapid predictions without repeatedly solving the system equations. A dataset of single-degree-of-freedom (SDOF) system responses is generated using the Newmark Beta method across diverse mass, stiffness, and damping configurations. The GA then searches for globally optimal parameter sets by minimizing predicted displacements and enhancing dynamic stability. Results demonstrate that the GNN and GA framework achieves strong convergence, robust generalization, and significantly reduced computational cost compared to conventional simulations. This approach highlights the effectiveness of combining machine learning surrogates with evolutionary optimization for automated and intelligent structural design.	13 pages, 8 figures
Adaptive Spatio-Temporal Graphs with Self-Supervised Pretraining for Multi-Horizon Weather Forecasting	2025-10-28	Show Accurate and robust weather forecasting remains a fundamental challenge due to the inherent spatio-temporal complexity of atmospheric systems. In this paper, we propose a novel self-supervised learning framework that leverages spatio-temporal structures to improve multi-variable weather prediction. The model integrates a graph neural network (GNN) for spatial reasoning, a self-supervised pretraining scheme for representation learning, and a spatio-temporal adaptation mechanism to enhance generalization across varying forecasting horizons. Extensive experiments on both ERA5 and MERRA-2 reanalysis datasets demonstrate that our approach achieves superior performance compared to traditional numerical weather prediction (NWP) models and recent deep learning methods. Quantitative evaluations and visual analyses in Beijing and Shanghai confirm the model's capability to capture fine-grained meteorological patterns. The proposed framework provides a scalable and label-efficient solution for future data-driven weather forecasting systems.
DynBERG: Dynamic BERT-based Graph neural network for financial fraud detection	2025-10-28	Show Financial fraud detection is critical for maintaining the integrity of financial systems, particularly in decentralised environments such as cryptocurrency networks. Although Graph Convolutional Networks (GCNs) are widely used for financial fraud detection, graph Transformer models such as Graph-BERT are gaining prominence due to their Transformer-based architecture, which mitigates issues such as over-smoothing. Graph-BERT is designed for static graphs and primarily evaluated on citation networks with undirected edges. However, financial transaction networks are inherently dynamic, with evolving structures and directed edges representing the flow of money. To address these challenges, we introduce DynBERG, a novel architecture that integrates Graph-BERT with a Gated Recurrent Unit (GRU) layer to capture temporal evolution over multiple time steps. Additionally, we modify the underlying algorithm to support directed edges, making DynBERG well-suited for dynamic financial transaction analysis. We evaluate our model on the Elliptic dataset, which includes Bitcoin transactions, including all transactions during a major cryptocurrency market event, the Dark Market Shutdown. By assessing DynBERG's resilience before and after this event, we analyse its ability to adapt to significant market shifts that impact transaction behaviours. Our model is benchmarked against state-of-the-art dynamic graph classification approaches, such as EvolveGCN and GCN, demonstrating superior performance, outperforming EvolveGCN before the market shutdown and surpassing GCN after the event. Additionally, an ablation study highlights the critical role of incorporating a time-series deep learning component, showcasing the effectiveness of GRU in modelling the temporal dynamics of financial transactions.
MAGNET: A Multi-Graph Attentional Network for Code Clone Detection	2025-10-28	Show Code clone detection is a fundamental task in software engineering that underpins refactoring, debugging, plagiarism detection, and vulnerability analysis. Existing methods often rely on singular representations such as abstract syntax trees (ASTs), control flow graphs (CFGs), and data flow graphs (DFGs), which capture only partial aspects of code semantics. Hybrid approaches have emerged, but their fusion strategies are typically handcrafted and ineffective. In this study, we propose MAGNET, a multi-graph attentional framework that jointly leverages AST, CFG, and DFG representations to capture syntactic and semantic features of source code. MAGNET integrates residual graph neural networks with node-level self-attention to learn both local and long-range dependencies, introduces a gated cross-attention mechanism for fine-grained inter-graph interactions, and employs Set2Set pooling to fuse multi-graph embeddings into unified program-level representations. Extensive experiments on BigCloneBench and Google Code Jam demonstrate that MAGNET achieves state-of-the-art performance with an overall F1 score of 96.5% and 99.2% on the two datasets, respectively. Ablation studies confirm the critical contributions of multi-graph fusion and each attentional component. Our code is available at https://github.com/ZixianReid/Multigraph_match
The Logical Expressiveness of Temporal GNNs via Two-Dimensional Product Logics	2025-10-28	Show In recent years, the expressive power of various neural architectures -- including graph neural networks (GNNs), transformers, and recurrent neural networks -- has been characterised using tools from logic and formal language theory. As the capabilities of basic architectures are becoming well understood, increasing attention is turning to models that combine multiple architectural paradigms. Among them particularly important, and challenging to analyse, are temporal extensions of GNNs, which integrate both spatial (graph-structure) and temporal (evolution over time) dimensions. In this paper, we initiate the study of logical characterisation of temporal GNNs by connecting them to two-dimensional product logics. We show that the expressive power of temporal GNNs depends on how graph and temporal components are combined. In particular, temporal GNNs that apply static GNNs recursively over time can capture all properties definable in the product logic of (past) propositional temporal logic PTL and the modal logic K. In contrast, architectures such as graph-and-time TGNNs and global TGNNs can only express restricted fragments of this logic, where the interaction between temporal and spatial operators is syntactically constrained. These provide us with the first results on the logical expressiveness of temporal GNNs.
Oral Tradition-Encoded NanyinHGNN: Integrating Nanyin Music Preservation and Generation through a Pipa-Centric Dataset	2025-10-28	Show We propose NanyinHGNN, a heterogeneous graph network model for generating Nanyin instrumental music. As a UNESCO-recognized intangible cultural heritage, Nanyin follows a heterophonic tradition centered around the pipa, where core melodies are notated in traditional notation while ornamentations are passed down orally, presenting challenges for both preservation and contemporary innovation. To address this, we construct a Pipa-Centric MIDI dataset, develop NanyinTok as a specialized tokenization method, and convert symbolic sequences into graph structures using a Graph Converter to ensure that key musical features are preserved. Our key innovation reformulates ornamentation generation as the creation of ornamentation nodes within a heterogeneous graph. First, a graph neural network generates melodic outlines optimized for ornamentations. Then, a rule-guided system informed by Nanyin performance practices refines these outlines into complete ornamentations without requiring explicit ornamentation annotations during training. Experimental results demonstrate that our model successfully generates authentic heterophonic ensembles featuring four traditional instruments. These findings validate that integrating domain-specific knowledge into model architecture can effectively mitigate data scarcity challenges in computational ethnomusicology.	10 pages, 2 figures
Rademacher Meets Colors: More Expressivity, but at What Cost ?	2025-10-28	Show The expressive power of graph neural networks (GNNs) is typically understood through their correspondence with graph isomorphism tests such as the Weisfeiler-Leman (WL) hierarchy. While more expressive GNNs can distinguish a richer set of graphs, they are also observed to suffer from higher generalization error. This work provides a theoretical explanation for this trade-off by linking expressivity and generalization through the lens of coloring algorithms. Specifically, we show that the number of equivalence classes induced by WL colorings directly bounds the GNNs Rademacher complexity -- a key data-dependent measure of generalization. Our analysis reveals that greater expressivity leads to higher complexity and thus weaker generalization guarantees. Furthermore, we prove that the Rademacher complexity is stable under perturbations in the color counts across different samples, ensuring robustness to sampling variability across datasets. Importantly, our framework is not restricted to message-passing GNNs or 1-WL, but extends to arbitrary GNN architectures and expressivity measures that partition graphs into equivalence classes. These results unify the study of expressivity and generalization in GNNs, providing a principled understanding of why increasing expressive power often comes at the cost of generalization.
HyperGraphX: Graph Transductive Learning with Hyperdimensional Computing and Message Passing	2025-10-28	Show We present a novel algorithm, \hdgc, that marries graph convolution with binding and bundling operations in hyperdimensional computing for transductive graph learning. For prediction accuracy \hdgc outperforms major and popular graph neural network implementations as well as state-of-the-art hyperdimensional computing implementations for a collection of homophilic graphs and heterophilic graphs. Compared with the most accurate learning methodologies we have tested, on the same target GPU platform, \hdgc is on average 9561.0 and 144.5 times faster than \gcnii, a graph neural network implementation and HDGL, a hyperdimensional computing implementation, respectively. As the majority of the learning operates on binary vectors, we expect outstanding energy performance of \hdgc on neuromorphic and emerging process-in-memory devices.
FALCON: An ML Framework for Fully Automated Layout-Constrained Analog Circuit Design	2025-10-27	Show Designing analog circuits from performance specifications is a complex, multi-stage process encompassing topology selection, parameter inference, and layout feasibility. We introduce FALCON, a unified machine learning framework that enables fully automated, specification-driven analog circuit synthesis through topology selection and layout-constrained optimization. Given a target performance, FALCON first selects an appropriate circuit topology using a performance-driven classifier guided by human design heuristics. Next, it employs a custom, edge-centric graph neural network trained to map circuit topology and parameters to performance, enabling gradient-based parameter inference through the learned forward model. This inference is guided by a differentiable layout cost, derived from analytical equations capturing parasitic and frequency-dependent effects, and constrained by design rules. We train and evaluate FALCON on a large-scale custom dataset of 1M analog mm-wave circuits, generated and simulated using Cadence Spectre across 20 expert-designed topologies. Through this evaluation, FALCON demonstrates >99% accuracy in topology inference, <10% relative error in performance prediction, and efficient layout-aware design that completes in under 1 second per instance. Together, these results position FALCON as a practical and extensible foundation model for end-to-end analog circuit design automation.	Accep... Accepted at the 39th Conference on Neural Information Processing Systems (NeurIPS 2025)
Practical Bayes-Optimal Membership Inference Attacks	2025-10-27	Show We develop practical and theoretically grounded membership inference attacks (MIAs) against both independent and identically distributed (i.i.d.) data and graph-structured data. Building on the Bayesian decision-theoretic framework of Sablayrolles et al., we derive the Bayes-optimal membership inference rule for node-level MIAs against graph neural networks, addressing key open questions about optimal query strategies in the graph setting. We introduce BASE and G-BASE, tractable approximations of the Bayes-optimal membership inference. G-BASE achieves superior performance compared to previously proposed classifier-based node-level MIA attacks. BASE, which is also applicable to non-graph data, matches or exceeds the performance of prior state-of-the-art MIAs, such as LiRA and RMIA, at a significantly lower computational cost. Finally, we show that BASE and RMIA are equivalent under a specific hyperparameter setting, providing a principled, Bayes-optimal justification for the RMIA attack.	In Ne... In NeurIPS 2025, 10 pages plus 15 pages of appendices
Enhancing Graph Neural Networks: A Mutual Learning Approach	2025-10-27	Show Knowledge distillation (KD) techniques have emerged as a powerful tool for transferring expertise from complex teacher models to lightweight student models, particularly beneficial for deploying high-performance models in resource-constrained devices. This approach has been successfully applied to graph neural networks (GNNs), harnessing their expressive capabilities to generate node embeddings that capture structural and feature-related information. In this study, we depart from the conventional KD approach by exploring the potential of collaborative learning among GNNs. In the absence of a pre-trained teacher model, we show that relatively simple and shallow GNN architectures can synergetically learn efficient models capable of performing better during inference, particularly in tackling multiple tasks. We propose a collaborative learning framework where ensembles of student GNNs mutually teach each other throughout the training process. We introduce an adaptive logit weighting unit to facilitate efficient knowledge exchange among models and an entropy enhancement technique to improve mutual learning. These components dynamically empower the models to adapt their learning strategies during training, optimizing their performance for downstream tasks. Extensive experiments conducted on three datasets each for node and graph classification demonstrate the effectiveness of our approach.
When No Paths Lead to Rome: Benchmarking Systematic Neural Relational Reasoning	2025-10-27	Show Designing models that can learn to reason in a systematic way is an important and long-standing challenge. In recent years, a wide range of solutions have been proposed for the specific case of systematic relational reasoning, including Neuro-Symbolic approaches, variants of the Transformer architecture, and specialised Graph Neural Networks. However, existing benchmarks for systematic relational reasoning focus on an overly simplified setting, based on the assumption that reasoning can be reduced to composing relational paths. In fact, this assumption is hard-baked into the architecture of several recent models, leading to approaches that can perform well on existing benchmarks but are difficult to generalise to other settings. To support further progress in the field of systematic relational reasoning with neural networks, we introduce NoRA, a new benchmark which adds several levels of difficulty and requires models to go beyond path-based reasoning.	accep... accepted at NeurIPS 2025 D&B track
iPac: Incorporating Intra-image Patch Context into Graph Neural Networks for Medical Image Classification	2025-10-27	Show Graph neural networks have emerged as a promising paradigm for image processing, yet their performance in image classification tasks is hindered by a limited consideration of the underlying structure and relationships among visual entities. This work presents iPac, a novel approach to introduce a new graph representation of images to enhance graph neural network image classification by recognizing the importance of underlying structure and relationships in medical image classification. iPac integrates various stages, including patch partitioning, feature extraction, clustering, graph construction, and graph-based learning, into a unified network to advance graph neural network image classification. By capturing relevant features and organising them into clusters, we construct a meaningful graph representation that effectively encapsulates the semantics of the image. Experimental evaluation on diverse medical image datasets demonstrates the efficacy of iPac, exhibiting an average accuracy improvement of up to 5% over baseline methods. Our approach offers a versatile and generic solution for image classification, particularly in the realm of medical images, by leveraging the graph representation and accounting for the inherent structure and relationships among visual entities.	Accep... Accepted for publication in the proceedings of ICONIP 2025
Adaptive Dual Prompting: Hierarchical Debiasing for Fairness-aware Graph Neural Networks	2025-10-27	Show In recent years, pre-training Graph Neural Networks (GNNs) through self-supervised learning on unlabeled graph data has emerged as a widely adopted paradigm in graph learning. Although the paradigm is effective for pre-training powerful GNN models, the objective gap often exists between pre-training and downstream tasks. To bridge this gap, graph prompting adapts pre-trained GNN models to specific downstream tasks with extra learnable prompts while keeping the pre-trained GNN models frozen. As recent graph prompting methods largely focus on enhancing model utility on downstream tasks, they often overlook fairness concerns when designing prompts for adaptation. In fact, pre-trained GNN models will produce discriminative node representations across demographic subgroups, as downstream graph data inherently contains biases in both node attributes and graph structures. To address this issue, we propose an Adaptive Dual Prompting (ADPrompt) framework that enhances fairness for adapting pre-trained GNN models to downstream tasks. To mitigate attribute bias, we design an Adaptive Feature Rectification module that learns customized attribute prompts to suppress sensitive information at the input layer, reducing bias at the source. Afterward, we propose an Adaptive Message Calibration module that generates structure prompts at each layer, which adjust the message from neighboring nodes to enable dynamic and soft calibration of the information flow. Finally, ADPrompt jointly optimizes the two prompting modules to adapt the pre-trained GNN while enhancing fairness. We conduct extensive experiments on four datasets with four pre-training strategies to evaluate the performance of ADPrompt. The results demonstrate that our proposed ADPrompt outperforms seven baseline methods on node classification tasks.
Improving Predictions of Molecular Properties with Graph Featurisation and Heterogeneous Ensemble Models	2025-10-27	Show We explore a "best-of-both" approach to modelling molecular properties by combining learned molecular descriptors from a graph neural network (GNN) with general-purpose descriptors and a mixed ensemble of machine learning (ML) models. We introduce a MetaModel framework to aggregate predictions from a diverse set of leading ML models. We present a featurisation scheme for combining task-specific GNN-derived features with conventional molecular descriptors. We demonstrate that our framework outperforms the cutting-edge ChemProp model on all regression datasets tested and 6 of 9 classification datasets. We further show that including the GNN features derived from ChemProp boosts the ensemble model's performance on several datasets where it otherwise would have underperformed. We conclude that to achieve optimal performance across a wide set of problems, it is vital to combine general-purpose descriptors with task-specific learned features and use a diverse set of ML models to make the predictions.
HOPSE: Scalable Higher-Order Positional and Structural Encoder for Combinatorial Representations	2025-10-27	Show While Graph Neural Networks (GNNs) have proven highly effective at modeling relational data, pairwise connections cannot fully capture multi-way relationships naturally present in complex real-world systems. In response to this, Topological Deep Learning (TDL) leverages more general combinatorial representations -- such as simplicial or cellular complexes -- to accommodate higher-order interactions. Existing TDL methods often extend GNNs through Higher-Order Message Passing (HOMP), but face critical \emph{scalability challenges} due to \textit{(i)} a combinatorial explosion of message-passing routes, and \textit{(ii)} significant complexity overhead from the propagation mechanism. This work presents HOPSE (Higher-Order Positional and Structural Encoder), an alternative method to solve tasks involving higher-order interactions \emph{without message passing}. Instead, HOPSE breaks \emph{arbitrary higher-order domains} into their neighborhood relationships using a Hasse graph decomposition. This method shows that decoupling the representation learning of neighborhood topology from that of attributes results in lower computational complexity, casting doubt on the need for HOMP. The experiments on molecular graph tasks and topological benchmarks show that HOPSE matches performance on traditional TDL datasets and outperforms HOMP methods on topological tasks, achieving up to $7\times$ speedups over HOMP-based models, opening a new path for scalable TDL.
Revisiting Transformation Invariant Geometric Deep Learning: An Initial Representation Perspective	2025-10-27	Show Deep neural networks have achieved great success in the last decade. When designing neural networks to handle the ubiquitous geometric data such as point clouds and graphs, it is critical that the model can maintain invariance towards various transformations such as translation, rotation, and scaling. Most existing graph neural network (GNN) approaches can only maintain permutation-invariance, failing to guarantee invariance with respect to other transformations. Besides GNNs, other works design sophisticated transformation-invariant layers, which are computationally expensive and difficult to be extended. In this paper, we revisit why general neural networks cannot maintain transformation invariance. Our findings show that transformation-invariant and distance-preserving initial point representations are sufficient to achieve transformation invariance rather than needing sophisticated neural layer designs. Motivated by these findings, we propose Transformation Invariant Neural Networks (TinvNN), a straightforward and general plug-in for geometric data. Specifically, we realize transformation invariant and distance-preserving initial point representations by modifying multi-dimensional scaling and feed the representations into existing neural networks. We prove that TinvNN can strictly guarantee transformation invariance, being general and flexible enough to be combined with the existing neural networks. Extensive experimental results on point cloud analysis and combinatorial optimization demonstrate the effectiveness and general applicability of our method. We also extend our method into equivariance cases. Based on the results, we advocate that TinvNN should be considered as an essential baseline for further studies of transformation-invariant geometric deep learning.	13 pa... 13 pages; accepted by IEEE TPAMI
The Underappreciated Power of Vision Models for Graph Structural Understanding	2025-10-27	Show Graph Neural Networks operate through bottom-up message-passing, fundamentally differing from human visual perception, which intuitively captures global structures first. We investigate the underappreciated potential of vision models for graph understanding, finding they achieve performance comparable to GNNs on established benchmarks while exhibiting distinctly different learning patterns. These divergent behaviors, combined with limitations of existing benchmarks that conflate domain features with topological understanding, motivate our introduction of GraphAbstract. This benchmark evaluates models' ability to perceive global graph properties as humans do: recognizing organizational archetypes, detecting symmetry, sensing connectivity strength, and identifying critical elements. Our results reveal that vision models significantly outperform GNNs on tasks requiring holistic structural understanding and maintain generalizability across varying graph scales, while GNNs struggle with global pattern abstraction and degrade with increasing graph size. This work demonstrates that vision models possess remarkable yet underutilized capabilities for graph structural understanding, particularly for problems requiring global topological awareness and scale-invariant reasoning. These findings open new avenues to leverage this underappreciated potential for developing more effective graph foundation models for tasks dominated by holistic pattern recognition.	NeurIPS 2025
Cross-Lingual Sponsored Search via Dual-Encoder and Graph Neural Networks for Context-Aware Query Translation in Advertising Platforms	2025-10-27	Show Cross-lingual sponsored search is crucial for global advertising platforms, where users from different language backgrounds interact with multilingual ads. Traditional machine translation methods often fail to capture query-specific contextual cues, leading to semantic ambiguities that negatively impact click-through rates (CTR) and conversion rates (CVR). To address this challenge, we propose AdGraphTrans, a novel dual-encoder framework enhanced with graph neural networks (GNNs) for context-aware query translation in advertising. Specifically, user queries and ad contents are independently encoded using multilingual Transformer-based encoders (mBERT/XLM-R), and contextual relations-such as co-clicked ads, user search sessions, and query-ad co-occurrence-are modeled as a heterogeneous graph. A graph attention network (GAT) is then applied to refine embeddings by leveraging semantic and behavioral context. These embeddings are aligned via contrastive learning to reduce translation ambiguity. Experiments conducted on a cross-lingual sponsored search dataset collected from Google Ads and Amazon Ads (EN-ZH, EN-ES, EN-FR pairs) demonstrate that AdGraphTrans significantly improves query translation quality, achieving a BLEU score of 38.9 and semantic similarity (cosine score) of 0.83, outperforming strong baselines such as mBERT and M2M-100. Moreover, in downstream ad retrieval tasks, AdGraphTrans yields +4.67% CTR and +1.72% CVR improvements over baseline methods. These results confirm that incorporating graph-based contextual signals with dual-encoder translation provides a robust solution for enhancing cross-lingual sponsored search in advertising platforms.
A Hybrid GNN-IZR Framework for Fast and Empirically Robust AC Power Flow Analysis in Radial Distribution Systems	2025-10-27	Show The Alternating Current Power Flow (ACPF) problem forces a trade-off between the speed of data-driven models and the reliability of analytical solvers. This paper introduces a hybrid framework that synergizes a Graph Neural Network (GNN) with the Implicit Z-Bus Recursive (IZR) method, a robust, non-iterative solver for radial distribution networks. The framework employs a physics-informed GNN for rapid initial predictions and invokes the IZR solver as a failsafe for stressed cases identified by a two-stage trigger. A failure is defined as any solution with a maximum power mismatch exceeding 0.1 p.u., a significant operational deviation. On a challenging test set of 7,500 stressed scenarios for the IEEE 33-bus system, the GNN-only model failed on 13.11 % of cases. In contrast, the hybrid framework identified all potential failures, delegating them to the IZR solver to achieve a 0.00 % failure rate, empirically matching the 100 % success rate of the analytical solver on this specific test set. An expanded ablation study confirms that both physics-informed training and Z-bus sensitivity features are critical, collaboratively reducing the GNN's failure rate from 98.72 % (data-only) to 13.11 %. The hybrid approach demonstrates a pragmatic path to achieving the empirical reliability of an analytical solver while leveraging GNN speed, enabling a significant increase in the number of scenarios analyzable in near real-time.
GTR-Mamba: Geometry-to-Tangent Routing for Hyperbolic POI Recommendation	2025-10-27	Show Next Point-of-Interest (POI) recommendation is a critical task in modern Location-Based Social Networks (LBSNs), aiming to model the complex decision-making process of human mobility to provide personalized recommendations for a user's next check-in location. Existing POI recommendation models, predominantly based on Graph Neural Networks and sequential models, have been extensively studied. However, these models face a fundamental limitation: they struggle to simultaneously capture the inherent hierarchical structure of spatial choices and the dynamics and irregular shifts of user-specific temporal contexts. To overcome this limitation, we propose GTR-Mamba, a novel framework for cross-manifold conditioning and routing. GTR-Mamba leverages the distinct advantages of different mathematical spaces for different tasks: it models the static, tree-like preference hierarchies in hyperbolic geometry, while routing the dynamic sequence updates to a novel Mamba layer in the computationally stable and efficient Euclidean tangent space. This process is coordinated by a cross-manifold channel that fuses spatio-temporal information to explicitly steer the State Space Model (SSM), enabling flexible adaptation to contextual changes. Extensive experiments on three real-world datasets demonstrate that GTR-Mamba consistently outperforms state-of-the-art baseline models in next POI recommendation.	14 pa... 14 pages, 8 figures, 4 tables, submitted to ICDE 2026
Diffuse to Detect: A Generalizable Framework for Anomaly Detection with Diffusion Models Applications to UAVs and Beyond	2025-10-27	Show Anomaly detection in complex, high-dimensional data, such as UAV sensor readings, is essential for operational safety but challenging for existing methods due to their limited sensitivity, scalability, and inability to capture intricate dependencies. We propose the Diffuse to Detect (DTD) framework, a novel approach that innovatively adapts diffusion models for anomaly detection, diverging from their conventional use in generative tasks with high inference time. By comparison, DTD employs a single-step diffusion process to predict noise patterns, enabling rapid and precise identification of anomalies without reconstruction errors. This approach is grounded in robust theoretical foundations that link noise prediction to the data distribution's score function, ensuring reliable deviation detection. By integrating Graph Neural Networks to model sensor relationships as dynamic graphs, DTD effectively captures spatial (inter-sensor) and temporal anomalies. Its two-branch architecture, with parametric neural network-based energy scoring for scalability and nonparametric statistical methods for interpretability, provides flexible trade-offs between computational efficiency and transparency. Extensive evaluations on UAV sensor data, multivariate time series, and images demonstrate DTD's superior performance over existing methods, underscoring its generality across diverse data modalities. This versatility, combined with its adaptability, positions DTD as a transformative solution for safety-critical applications, including industrial monitoring and beyond.
Policies over Poses: Reinforcement Learning based Distributed Pose-Graph Optimization for Multi-Robot SLAM	2025-10-26	Show We consider the distributed pose-graph optimization (PGO) problem, which is fundamental in accurate trajectory estimation in multi-robot simultaneous localization and mapping (SLAM). Conventional iterative approaches linearize a highly non-convex optimization objective, requiring repeated solving of normal equations, which often converge to local minima and thus produce suboptimal estimates. We propose a scalable, outlier-robust distributed planar PGO framework using Multi-Agent Reinforcement Learning (MARL). We cast distributed PGO as a partially observable Markov game defined on local pose-graphs, where each action refines a single edge's pose estimate. A graph partitioner decomposes the global pose graph, and each robot runs a recurrent edge-conditioned Graph Neural Network (GNN) encoder with adaptive edge-gating to denoise noisy edges. Robots sequentially refine poses through a hybrid policy that utilizes prior action memory and graph embeddings. After local graph correction, a consensus scheme reconciles inter-robot disagreements to produce a globally consistent estimate. Our extensive evaluations on a comprehensive suite of synthetic and real-world datasets demonstrate that our learned MARL-based actors reduce the global objective by an average of 37.5% more than the state-of-the-art distributed PGO framework, while enhancing inference efficiency by at least 6X. We also demonstrate that actor replication allows a single learned policy to scale effortlessly to substantially larger robot teams without any retraining. Code is publicly available at https://github.com/herolab-uga/policies-over-poses.	IEEE ... IEEE International Symposium on Multi-Robot & Multi-Agent Systems (MRS) 2025
Structural-Spectral Graph Convolution with Evidential Edge Learning for Hyperspectral Image Clustering	2025-10-26	Show Hyperspectral image (HSI) clustering groups pixels into clusters without labeled data, which is an important yet challenging task. For large-scale HSIs, most methods rely on superpixel segmentation and perform superpixel-level clustering based on graph neural networks (GNNs). However, existing GNNs cannot fully exploit the spectral information of the input HSI, and the inaccurate superpixel topological graph may lead to the confusion of different class semantics during information aggregation. To address these challenges, we first propose a structural-spectral graph convolutional operator (SSGCO) tailored for graph-structured HSI superpixels to improve their representation quality through the co-extraction of spatial and spectral features. Second, we propose an evidence-guided adaptive edge learning (EGAEL) module that adaptively predicts and refines edge weights in the superpixel topological graph. We integrate the proposed method into a contrastive learning framework to achieve clustering, where representation learning and clustering are simultaneously conducted. Experiments demonstrate that the proposed method improves clustering accuracy by 2.61%, 6.06%, 4.96% and 3.15% over the best compared methods on four HSI datasets. Our code is available at https://github.com/jhqi/SSGCO-EGAEL.
If You Want to Be Robust, Be Wary of Initialization	2025-10-26	Show Graph Neural Networks (GNNs) have demonstrated remarkable performance across a spectrum of graph-related tasks, however concerns persist regarding their vulnerability to adversarial perturbations. While prevailing defense strategies focus primarily on pre-processing techniques and adaptive message-passing schemes, this study delves into an under-explored dimension: the impact of weight initialization and associated hyper-parameters, such as training epochs, on a model's robustness. We introduce a theoretical framework bridging the connection between initialization strategies and a network's resilience to adversarial perturbations. Our analysis reveals a direct relationship between initial weights, number of training epochs and the model's vulnerability, offering new insights into adversarial robustness beyond conventional defense mechanisms. While our primary focus is on GNNs, we extend our theoretical framework, providing a general upper-bound applicable to Deep Neural Networks. Extensive experiments, spanning diverse models and real-world datasets subjected to various adversarial attacks, validate our findings. We illustrate that selecting appropriate initialization not only ensures performance on clean datasets but also enhances model robustness against adversarial perturbations, with observed gaps of up to 50% compared to alternative initialization approaches.	Accep... Accepted at NeurIPS 2024
Enhancing Graph Classification Robustness with Singular Pooling	2025-10-26	Show Graph Neural Networks (GNNs) have achieved strong performance across a range of graph representation learning tasks, yet their adversarial robustness in graph classification remains underexplored compared to node classification. While most existing defenses focus on the message-passing component, this work investigates the overlooked role of pooling operations in shaping robustness. We present a theoretical analysis of standard flat pooling methods (sum, average and max), deriving upper bounds on their adversarial risk and identifying their vulnerabilities under different attack scenarios and graph structures. Motivated by these insights, we propose \textit{Robust Singular Pooling (RS-Pool)}, a novel pooling strategy that leverages the dominant singular vector of the node embedding matrix to construct a robust graph-level representation. We theoretically investigate the robustness of RS-Pool and interpret the resulting bound leading to improved understanding of our proposed pooling operator. While our analysis centers on Graph Convolutional Networks (GCNs), RS-Pool is model-agnostic and can be implemented efficiently via power iteration. Empirical results on real-world benchmarks show that RS-Pool provides better robustness than the considered pooling methods when subject to state-of-the-art adversarial attacks while maintaining competitive clean accuracy. Our code is publicly available at:\href{https://github.com/king/rs-pool}{https://github.com/king/rs-pool}.	Accep... Accepted at Neurips 2025