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@torchmd

TorchMD

TorchMD: A deep learning framework for molecular simulations

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  1. torchmd torchmd Public

    End-To-End Molecular Dynamics (MD) Engine using PyTorch

    Python 572 75

  2. torchmd-net torchmd-net Public

    Training neural network potentials

    Python 335 74

  3. torchmd-protein-thermodynamics torchmd-protein-thermodynamics Public

    Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics

    Jupyter Notebook 74 9

Repositories

Showing 8 of 8 repositories
  • torchmd Public

    End-To-End Molecular Dynamics (MD) Engine using PyTorch

    torchmd/torchmd’s past year of commit activity
    Python 572 MIT 75 9 0 Updated Oct 10, 2024
  • torchmd-net Public

    Training neural network potentials

    torchmd/torchmd-net’s past year of commit activity
    Python 335 MIT 74 27 17 Updated Aug 29, 2024
  • torchmd-protein-thermodynamics Public

    Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics

    torchmd/torchmd-protein-thermodynamics’s past year of commit activity
    Jupyter Notebook 74 9 7 0 Updated Sep 28, 2023
  • mdgrad Public

    Pytorch differentiable molecular dynamics

    torchmd/mdgrad’s past year of commit activity
    Python 169 MIT 16 2 0 Updated Sep 5, 2022
  • torchmd-cg Public

    Example to fit parameters and run CG simulations using TorchMD and Schnet

    torchmd/torchmd-cg’s past year of commit activity
    Jupyter Notebook 42 MIT 10 8 1 Updated Feb 4, 2022
  • torchmd-net-legacy Public

    TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.

    torchmd/torchmd-net-legacy’s past year of commit activity
    Python 11 MIT 3 0 0 Updated Nov 10, 2021
  • torchmd-autodiff Public Forked from noegroup/torchmd-autodiff

    An example to demonstrate autograd in torchmd.

    torchmd/torchmd-autodiff’s past year of commit activity
    Jupyter Notebook 4 6 0 0 Updated Dec 12, 2020
  • torchmd-org Public

    Website for www.torchmd.org

    torchmd/torchmd-org’s past year of commit activity
    0 0 0 0 Updated Oct 5, 2020

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