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    80 repositories

    • practical-programming-in-chemistry-exercises

      Public
      Weekly exercises for "Practical programming in Chemistry" (CH-200) at EPFL
      Jupyter Notebook
      •
      MIT License
      •5•9•1•0•Updated Apr 29, 2026Apr 29, 2026

    • DynaMate

      Public
      Python
      •
      MIT License
      •12•62•0•0•Updated Apr 28, 2026Apr 28, 2026

    • ElectroTS

      Public
      Long-horizon forecasting of electrolysis stability from early-stage operating data through temporal learning
      Python
      •
      MIT License
      •0•2•0•0•Updated Apr 27, 2026Apr 27, 2026

    • alphaswarm

      Public
      https://doi.org/10.1016/j.chempr.2026.103035
      swarm-intelligencechemical-reactions
      swarm-intelligencechemical-reactions
      Python
      •
      MIT License
      •1•11•0•0•Updated Apr 22, 2026Apr 22, 2026

    • matinvent

      Public
      MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning
      Python
      •
      MIT License
      •11•47•0•0•Updated Apr 20, 2026Apr 20, 2026

    • steer

      Public
      Python
      •
      MIT License
      •2•47•0•1•Updated Apr 17, 2026Apr 17, 2026

    • bh-hte-ood

      Public
      Jupyter Notebook
      •
      Apache License 2.0
      •0•6•0•0•Updated Apr 17, 2026Apr 17, 2026

    • saturn

      Public
      Sample-efficient Generative Molecular Design using Memory Manipulation
      Python
      •
      Other
      •8•84•0•0•Updated Apr 7, 2026Apr 7, 2026

    • mist

      Public
      Python
      •
      Apache License 2.0
      •1•4•0•3•Updated Apr 7, 2026Apr 7, 2026

    • ai4chem_course

      Public
      EPFL CH-457 "AI for chemistry"
      Jupyter Notebook
      •
      MIT License
      •63•261•1•2•Updated Apr 3, 2026Apr 3, 2026

    • synthelite

      Public
      LLM-centered retrosynthesis framework.
      Python
      •
      MIT License
      •0•1•0•0•Updated Feb 27, 2026Feb 27, 2026

    • llm_adsorbate

      Public
      Python
      •
      MIT License
      •1•9•0•0•Updated Jan 28, 2026Jan 28, 2026

    • ChRIMP

      Public
      Python
      •
      MIT License
      •2•6•0•0•Updated Jan 20, 2026Jan 20, 2026

    • synth_strategy

      Public
      Repo for distillation of chemical knowledge into python code
      Python
      •
      MIT License
      •1•7•0•0•Updated Dec 17, 2025Dec 17, 2025

    • minerva

      Public
      Python
      •
      MIT License
      •6•23•0•0•Updated Dec 17, 2025Dec 17, 2025

    • MatFlow

      Public
      Reinforcement Learning Finetuning of Flow Matching Models for Goal-directed Crystal Generation
      Python
      •0•0•0•0•Updated Dec 5, 2025Dec 5, 2025

    • torchtune

      Public
      PyTorch native post-training library
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •715•0•0•0•Updated Oct 30, 2025Oct 30, 2025

    • ontorag

      Public
      Jupyter Notebook
      •
      MIT License
      •3•16•2•1•Updated Oct 15, 2025Oct 15, 2025

    • gollum

      Public
      Python
      •
      Other
      •6•40•1•0•Updated Oct 10, 2025Oct 10, 2025

    • schwallergroup.github.io

      Public
      Lua
      •0•5•0•0•Updated Oct 9, 2025Oct 9, 2025

    • lmkan

      Public
      Cuda
      •
      MIT License
      •2•17•0•0•Updated Sep 16, 2025Sep 16, 2025

    • LigandDesign

      Public
      Sample-efficient Generative Molecular Design using Memory Manipulation
      Python
      •
      Other
      •8•0•0•0•Updated Sep 2, 2025Sep 2, 2025

    • TangoStar

      Public
      Python
      •
      MIT License
      •0•5•0•0•Updated Jul 25, 2025Jul 25, 2025

    • mhnn

      Public
      Molecular Hypergraph Neural Network
      Python
      •
      MIT License
      •8•43•0•0•Updated Jul 4, 2025Jul 4, 2025

    • pretrainLM

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

    • blender-aichemist

      Public
      Useful tips and tricks for chemists in a hurry, trying to get started with Blender 3D.
      Jupyter Notebook
      •3•10•0•0•Updated Apr 27, 2025Apr 27, 2025

    • trl

      Public
      Train transformer language models with reinforcement learning.
      Python
      •
      Apache License 2.0
      •2.7k•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

    • AdsMT

      Public
      Multimodal Transformer for Predicting Global Minimum Adsorption Energy
      Python
      •
      MIT License
      •3•28•1•0•Updated Apr 5, 2025Apr 5, 2025

    • trl-0.14

      Public
      Train transformer language models with reinforcement learning.
      Python
      •
      Apache License 2.0
      •2.7k•0•0•0•Updated Apr 3, 2025Apr 3, 2025
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