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    6 repositories

    • split-flows

      Public
      Split-Flows: Measure Transport and Information Loss Across Molecular Resolutions
      Python
      •
      MIT License
      •1•4•0•0•Updated Jan 26, 2026Jan 26, 2026

    • fokker-planck-score-learning

      Public
      Fokker-Planck Score Learning: Efficient Free-Energy Estimation under Periodic Boundary Conditions
      Python
      •
      MIT License
      •2•9•1•2•Updated Nov 24, 2025Nov 24, 2025

    • Molecule-Optimization-w-Hierarchical-CG-Tutorial

      Public
      Tutorial about molecular discovery with hierarchical coarse-graining and multi-level Bayesian optimization
      Jupyter Notebook
      •0•1•0•0•Updated Sep 25, 2025Sep 25, 2025

    • Multi-Level-BO-w-Hierarchical-CG

      Public
      Jupyter Notebook
      •0•2•0•0•Updated Aug 11, 2025Aug 11, 2025

    • martignac

      Public
      Martignac: computational workflows for the Martini force field
      Python
      •
      MIT License
      •2•0•0•0•Updated Nov 28, 2024Nov 28, 2024

    • .github

      Public
      0•0•0•0•Updated Sep 16, 2024Sep 16, 2024