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    68 repositories

    • lmkan

      Public
      1•0•0•0•Updated Sep 8, 2025Sep 8, 2025

    • LigandDesign

      Public
      Sample-efficient Generative Molecular Design using Memory Manipulation
      Python
      •
      Other
      •6•0•0•0•Updated Sep 2, 2025Sep 2, 2025

    • steer

      Public
      Python
      •
      MIT License
      •2•39•0•1•Updated Jul 28, 2025Jul 28, 2025

    • TangoStar

      Public
      Python
      •
      MIT License
      •0•4•0•0•Updated Jul 25, 2025Jul 25, 2025

    • mhnn

      Public
      Molecular Hypergraph Neural Network
      Python
      •
      MIT License
      •6•38•0•0•Updated Jul 4, 2025Jul 4, 2025

    • ontorag

      Public
      Jupyter Notebook
      •
      MIT License
      •1•8•1•1•Updated Jun 20, 2025Jun 20, 2025

    • SaturnFM

      Public
      Ligand design for the Fujiwara-Moritani reaction
      Python
      •
      Other
      •6•0•0•0•Updated Jun 10, 2025Jun 10, 2025

    • saturn

      Public
      Sample-efficient Generative Molecular Design using Memory Manipulation
      Python
      •
      Other
      •6•60•0•0•Updated Jun 10, 2025Jun 10, 2025

    • pretrainLM

      Public
      One stop instructions for continued pretraining for LMs
      Python
      •0•0•0•0•Updated May 20, 2025May 20, 2025

    • minerva

      Public
      Python
      •
      MIT License
      •5•15•0•0•Updated May 18, 2025May 18, 2025

    • ai4chem_course

      Public
      EPFL CH-457 "AI for chemistry"
      Jupyter Notebook
      •
      MIT License
      •54•203•1•2•Updated Apr 30, 2025Apr 30, 2025

    • blender-aichemist

      Public
      Useful tips and tricks for chemists in a hurry, trying to get started with Blender 3D.
      Jupyter Notebook
      •3•9•0•0•Updated Apr 27, 2025Apr 27, 2025

    • trl

      Public
      Train transformer language models with reinforcement learning.
      Python
      •
      Apache License 2.0
      •2.2k•0•0•0•Updated Apr 23, 2025Apr 23, 2025

    • copier-liac-minimal

      Public
      Jinja
      •
      MIT License
      •1•0•0•0•Updated Apr 17, 2025Apr 17, 2025

    • gollum

      Public
      Python
      •
      Other
      •2•18•0•0•Updated Apr 15, 2025Apr 15, 2025

    • AdsMT

      Public
      Multimodal Transformer for Predicting Global Minimum Adsorption Energy
      Python
      •
      MIT License
      •1•20•1•0•Updated Apr 5, 2025Apr 5, 2025

    • trl-0.14

      Public
      Train transformer language models with reinforcement learning.
      Python
      •
      Apache License 2.0
      •2.2k•0•0•0•Updated Apr 3, 2025Apr 3, 2025

    • practical-programming-in-chemistry-exercises

      Public
      Jupyter Notebook
      •
      MIT License
      •13•27•2•0•Updated Mar 27, 2025Mar 27, 2025

    • Rxn-INSIGHT

      Public
      Analyzing chemical databases and predicting reaction conditions with cheminformatics
      Python
      •
      MIT License
      •15•2•0•0•Updated Mar 20, 2025Mar 20, 2025

    • boludo

      Public
      Python
      •
      MIT License
      •0•5•0•0•Updated Feb 9, 2025Feb 9, 2025

    • qwen

      Public
      Nanotron for Qwen models
      Python
      •
      Apache License 2.0
      •236•0•0•0•Updated Feb 7, 2025Feb 7, 2025

    • schwallergroup.github.io

      Public
      Lua
      •0•4•0•0•Updated Dec 10, 2024Dec 10, 2024

    • gosybench

      Public
      A benchmark for Knowledge Graph Extraction from Total Synthesis documents. See the paper: https://aclanthology.org/2024.langmol-1.9/
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Dec 10, 2024Dec 10, 2024

    • nanotron_qwen

      Public
      Minimalistic large language model 3D-parallelism training
      Python
      •
      Apache License 2.0
      •236•0•0•0•Updated Dec 2, 2024Dec 2, 2024

    • liac-repo

      Public
      🍪 A cookiecutter template for the Laboratory of Artifical Chemical Intelligence (LIAC) at EPFL.
      aichemistrydrug-discoverygraph-neural-networksllm
      Python
      •
      MIT License
      •1•1•0•1•Updated Oct 23, 2024Oct 23, 2024

    • Hbind

      Public
      Calculates hydrogen-bond interaction tables for protein-small molecule complexes, based on protein PDB and protonated ligand MOL2 structure input. Raschka et al. (2018) J. Computer-Aided Molec. Design
      C
      •
      Apache License 2.0
      •15•1•0•0•Updated Oct 21, 2024Oct 21, 2024

    • reaction_utils

      Public
      Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
      Python
      •
      Apache License 2.0
      •16•1•0•0•Updated Oct 16, 2024Oct 16, 2024

    • CycPepPerm

      Public
      Python
      •
      MIT License
      •0•1•0•0•Updated Sep 23, 2024Sep 23, 2024

    • mhnn_plus

      Public
      improved version of MHNN (full hypergrah message passing & hypergraph attention)
      Python
      •
      MIT License
      •1•0•1•0•Updated Aug 6, 2024Aug 6, 2024

    • rxnfp

      Public
      Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).
      HTML
      •
      MIT License
      •44•0•0•0•Updated Aug 4, 2024Aug 4, 2024