TorchMD

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8 repositories

torchmd
Public
End-To-End Molecular Dynamics (MD) Engine using PyTorch
machine-learning molecular-dynamics neural-networks coarse-grained-molecular-dynamics pytorch-lightning pytorch
Python
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MIT License
•74•569•9•0•Updated Oct 10, 2024Oct 10, 2024
torchmd-net
Public
Training neural network potentials
molecular-dynamics transformer neural-networks energy-functions equivariant-representations
Python
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MIT License
•74•332•27•17•Updated Aug 29, 2024Aug 29, 2024
torchmd-protein-thermodynamics
Public
Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
Jupyter Notebook
•9•73•7•0•Updated Sep 28, 2023Sep 28, 2023
mdgrad
Public
Pytorch differentiable molecular dynamics
chemistry molecular-dynamics statistical-mechanics physics-simulation quantum-dynamics graph-neural-networks force-field-optimization polymer differentiable-simulations quantum-isomerization
Python
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MIT License
•16•169•2•0•Updated Sep 5, 2022Sep 5, 2022
torchmd-cg
Public
Example to fit parameters and run CG simulations using TorchMD and Schnet
machine-learning pytorch coarse-grained-molecular-dynamics protein-folding
Jupyter Notebook
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MIT License
•10•42•8•1•Updated Feb 4, 2022Feb 4, 2022
torchmd-net-legacy
Public
TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.
neural-networks pytorch-lightning
Python
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MIT License
•3•11•0•0•Updated Nov 10, 2021Nov 10, 2021
torchmd-autodiff
Public
An example to demonstrate autograd in torchmd.
Jupyter Notebook
•6•4•0•0•Updated Dec 12, 2020Dec 12, 2020
torchmd-org
Public
Website for www.torchmd.org
0•0•0•0•Updated Oct 5, 2020Oct 5, 2020