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@tummfm

Multiscale Modeling of Fluid Materials

Technical University of Munich TUM

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  1. difftre difftre Public

    Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting

    Jupyter Notebook 31 9

  2. chemtrain chemtrain Public

    Training Neural Network potentials through customizable routines in JAX.

    Python 24 1

  3. jax-dimenet jax-dimenet Public

    Jax / Haiku implementation of DimeNet++.

    Python 18 1

  4. relative-entropy relative-entropy Public

    Deep Coarse-grained Potentials via Relative Entropy Minimization

    Python 14

  5. jax-sgmc jax-sgmc Public

    Stochastic Gradient MCMC for Jax

    Python 11 2

  6. Fused-EXP-DFT-MLP Fused-EXP-DFT-MLP Public

    Python 11 1

Repositories

Showing 8 of 8 repositories
  • ReSolv Public
    Python 2 Apache-2.0 0 0 0 Updated Feb 17, 2025
  • Fused-EXP-DFT-MLP Public
    Python 11 Apache-2.0 1 0 0 Updated Feb 17, 2025
  • chemtrain Public

    Training Neural Network potentials through customizable routines in JAX.

    Python 24 Apache-2.0 1 0 0 Updated Feb 17, 2025
  • jax-sgmc Public

    Stochastic Gradient MCMC for Jax

    Python 11 Apache-2.0 2 1 0 Updated Jul 20, 2024
  • mof-al Public

    Active learning of GNN partial charge predictors for MOFs

    Python 7 Apache-2.0 0 1 0 Updated Apr 17, 2024
  • difftre Public

    Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting

    Jupyter Notebook 31 Apache-2.0 9 1 0 Updated Feb 29, 2024
  • relative-entropy Public

    Deep Coarse-grained Potentials via Relative Entropy Minimization

    Python 14 Apache-2.0 0 0 0 Updated Feb 22, 2023
  • jax-dimenet Public

    Jax / Haiku implementation of DimeNet++.

    Python 18 Apache-2.0 1 1 0 Updated Mar 31, 2022

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