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    73 repositories

    • TreeReader

      Public
      0•2•0•0•Updated Jul 24, 2025Jul 24, 2025

    • MERMaid

      Public
      Multimodal aid for mining of chemical reactions from PDFs
      Python
      •
      MIT License
      •5•24•0•0•Updated Jun 25, 2025Jun 25, 2025

    • atlas-unknown-constraints

      Public
      Unknown constraints in Bayesian optimization benchmark with Atlas
      Jupyter Notebook
      •
      MIT License
      •0•5•0•0•Updated May 30, 2025May 30, 2025

    • atlas

      Public
      A brain for self-driving laboratories
      Python
      •
      MIT License
      •12•42•1•0•Updated May 21, 2025May 21, 2025

    • selfies

      Public
      Robust representation of semantically constrained graphs, in particular for molecules in chemistry
      Python
      •
      Apache License 2.0
      •134•781•4•2•Updated May 17, 2025May 17, 2025

    • Tartarus

      Public
      A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
      Python
      •8•77•2•0•Updated May 11, 2025May 11, 2025

    • stiefelFM

      Public
      Code for "Stiefel Flow Matching for Moment-Constrained Structure Elucidation"
      Jupyter Notebook
      •
      MIT License
      •0•11•0•0•Updated Apr 23, 2025Apr 23, 2025

    • ReprNet

      Public
      Build Representation Network with Python
      Python
      •0•1•2•0•Updated Apr 11, 2025Apr 11, 2025

    • qcbm

      Public
      Jupyter Notebook
      •
      Apache License 2.0
      •2•3•0•0•Updated Mar 17, 2025Mar 17, 2025

    • Rational-design-of-organic-molecules-with-inverted-gaps

      Public
      Code and data for "Rational Design of Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet".
      Other
      •0•2•0•0•Updated Jan 16, 2025Jan 16, 2025

    • Artificial-Design-of-Organic-Emitters

      Public
      Code and data for "Artificial Design of Organic Emitters via a Genetic Algorithm Enhanced by a Deep Neural Network".
      Python
      •2•4•0•0•Updated Jan 16, 2025Jan 16, 2025

    • stereogeneration

      Public
      Testing generation of molecules with stereoisomers.
      Python
      •
      MIT License
      •0•1•0•0•Updated Dec 23, 2024Dec 23, 2024

    • olympus

      Public
      Olympus: a benchmarking framework for noisy optimization and experiment planning
      machine-learningchemistrymaterials-scienceexperimental-designoptimization
      Jupyter Notebook
      •
      MIT License
      •28•88•24•3•Updated Nov 24, 2024Nov 24, 2024

    • MinimalLLM

      Public
      Minimal & Handy interfaces for using LLMs
      Python
      •3•1•0•0•Updated Sep 30, 2024Sep 30, 2024

    • stoned-selfies

      Public
      This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
      Jupyter Notebook
      •39•129•1•0•Updated Aug 13, 2024Aug 13, 2024

    • waveflow

      Public
      Boundary-conditioned normalizing flows for electronic structures.
      Python
      •0•5•0•0•Updated Jul 20, 2024Jul 20, 2024

    • MERMES

      Public
      Multimodal Reaction Mining pipeline for ElectroSynthesis: extract reaction information from figures
      llmelectrosynthesis
      Python
      •
      Apache License 2.0
      •1•9•0•0•Updated Jul 10, 2024Jul 10, 2024

    • CompositeMS

      Public
      Python
      •
      GNU General Public License v3.0
      •0•2•0•0•Updated Jun 5, 2024Jun 5, 2024

    • Pasithea

      Public
      Deep Molecular Dreaming
      Python
      •
      MIT License
      •7•26•4•1•Updated May 25, 2024May 25, 2024

    • Beyond-Molecular-Structure-ML-for-OPV-Materials-Devices

      Public
      Python
      •6•14•0•0•Updated May 9, 2024May 9, 2024

    • quantum-generative-models

      Public
      Python
      •7•20•2•1•Updated May 8, 2024May 8, 2024

    • kreed

      Public
      Code for Reflection-Equivariant Diffusion for 3D Structure Determination from Isotopologue Rotational Spectra in Natural Abundance
      Jupyter Notebook
      •
      MIT License
      •0•5•0•0•Updated Mar 29, 2024Mar 29, 2024

    • electrode-polishing

      Public
      Python
      •0•1•0•0•Updated Feb 9, 2024Feb 9, 2024

    • acdc_laser

      Public
      Python
      •1•9•1•0•Updated Oct 26, 2023Oct 26, 2023

    • DELFI

      Public
      Python
      •1•1•0•0•Updated Sep 13, 2023Sep 13, 2023

    • aspuru-guzik-group.github.io

      Public
      0•0•0•0•Updated Jul 29, 2023Jul 29, 2023

    • group-selfies

      Public
      Jupyter Notebook
      •
      Apache License 2.0
      •16•65•5•0•Updated Jul 12, 2023Jul 12, 2023

    • da_for_polymers

      Public
      Augmenting Polymer Datasets via Iterative Rearrangement
      Python
      •1•11•0•0•Updated Jun 30, 2023Jun 30, 2023

    • dionysus

      Public
      For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital Discovery: https://pubs.rsc.org/en/content/articlehtml/2023/dd/d2dd00146b
      chemistrycheminformaticsbiologycalibrationprobabilistic-models
      Python
      •
      MIT License
      •2•20•0•0•Updated May 11, 2023May 11, 2023

    • chemical_vae

      Public
      Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
      Python
      •
      Apache License 2.0
      •189•525•37•4•Updated Mar 24, 2023Mar 24, 2023