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@tummfm

Multiscale Modeling of Fluid Materials

Technical University of Munich TUM

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  1. chemtrain chemtrain Public

    Training Neural Network potentials through customizable routines in JAX.

    Python 52 5

  2. difftre difftre Public

    Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting

    Jupyter Notebook 34 9

  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 17 1

  5. jax-sgmc jax-sgmc Public

    Stochastic Gradient MCMC for Jax

    Python 16 4

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

    Python 14 2

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