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    8 repositories

    • motsart

      Public
      Accelerating Automated Transition State Search with Generative Models in a Low-Data Regime
      Python
      •1•6•0•0•Updated Sep 10, 2026Sep 10, 2026

    • fkflow

      Public
      Research code for FKFlow Paper
      Jupyter Notebook
      •
      MIT License
      •1•16•0•0•Updated Jun 10, 2026Jun 10, 2026

    • grace-off

      Public
      Custom trained GRACE-OFFF models
      Jupyter Notebook
      •
      MIT License
      •0•11•0•0•Updated Jun 2, 2026Jun 2, 2026

    • chemtorch

      Public
      Modular deep learning framework for chemical reactions :test_tube::fire:
      Python
      •
      MIT License
      •5•74•8•5•Updated May 12, 2026May 12, 2026

    • sr-smiles

      Public
      A library for transforming chemical reactions into superimposed reaction (sr) SMILES representations for sequence-based ML tasks.
      Python
      •
      MIT License
      •1•14•0•0•Updated Apr 10, 2026Apr 10, 2026

    • goflow_lean

      Public
      Minimal version of GoFlow, to quickly get up-and-running.
      Python
      •
      MIT License
      •0•4•1•0•Updated Jan 5, 2026Jan 5, 2026

    • reaction_database

      Public
      collection of different reaction databases
      MIT License
      •2•12•0•0•Updated Dec 26, 2025Dec 26, 2025

    • goflow

      Public
      Python
      •
      MIT License
      •2•18•0•0•Updated Dec 3, 2025Dec 3, 2025
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