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@tummfm Multiscale Modeling of Fluid Materials

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    15 repositories

    • CG-Mapping-Benchmark

      Public
      Testing different CG mappings with classical and machine learning potentials.
      Jupyter Notebook
      •1•6•0•1•Updated Apr 23, 2026Apr 23, 2026

    • pepmorph

      Public
      PepMorph, an end-to-end peptide discovery pipeline for morphology-aware novel sequence generation
      Jupyter Notebook
      •
      MIT License
      •1•2•0•0•Updated Apr 1, 2026Apr 1, 2026

    • cg-bg

      Public
      Coarse-Grained Boltzmann Generators
      Python
      •
      MIT License
      •0•4•0•0•Updated Mar 18, 2026Mar 18, 2026

    • chemtrain

      Public
      Training Neural Network potentials through customizable routines in JAX.
      Python
      •
      Apache License 2.0
      •8•68•1•1•Updated Feb 10, 2026Feb 10, 2026

    • biased-force-matching

      Public
      Python
      •
      MIT License
      •0•5•0•0•Updated Feb 4, 2026Feb 4, 2026

    • chemtrain-deploy

      Public
      chemtrain-deploy: A parallel and scalable framework for machine learning potentials in million-atom MD simulations
      MIT License
      •2•9•1•0•Updated Jan 15, 2026Jan 15, 2026

    • celli

      Public
      Charge Equilibration for Long-Range Interactions
      MIT License
      •0•3•0•0•Updated Nov 28, 2025Nov 28, 2025

    • TL_MLP

      Public
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Oct 22, 2025Oct 22, 2025

    • jax-sgmc

      Public
      Stochastic Gradient MCMC for Jax
      Python
      •
      Apache License 2.0
      •5•19•2•0•Updated May 19, 2025May 19, 2025

    • ReSolv

      Public
      Python
      •
      Apache License 2.0
      •0•2•0•0•Updated May 16, 2025May 16, 2025

    • Fused-EXP-DFT-MLP

      Public
      Python
      •
      Apache License 2.0
      •3•16•0•0•Updated Feb 17, 2025Feb 17, 2025

    • mof-al

      Public
      Active learning of GNN partial charge predictors for MOFs
      Python
      •
      Apache License 2.0
      •0•10•1•0•Updated Apr 17, 2024Apr 17, 2024

    • difftre

      Public
      Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
      Jupyter Notebook
      •
      Apache License 2.0
      •9•37•1•0•Updated Feb 29, 2024Feb 29, 2024

    • relative-entropy

      Public
      Deep Coarse-grained Potentials via Relative Entropy Minimization
      Python
      •
      Apache License 2.0
      •1•18•0•0•Updated Feb 22, 2023Feb 22, 2023

    • jax-dimenet

      Public
      Jax / Haiku implementation of DimeNet++.
      molecular-dynamicsjaxgraph-neural-networks
      molecular-dynamicsjaxgraph-neural-networks
      Python
      •
      Apache License 2.0
      •2•18•1•0•Updated Mar 31, 2022Mar 31, 2022
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