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3 open source projects by torchmd

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

✭ 99

python machine-learning pytorch neural-networks molecular-dynamics

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

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Jupyter Notebook python machine-learning pytorch coarse-grained-molecular-dynamics protein-folding

Pytorch differentiable molecular dynamics

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python polymer chemistry molecular-dynamics statistical-mechanics physics-simulation quantum-dynamics graph-neural-networks force-field-optimization differentiable-simulations quantum-isomerization

1-3 of 3 user projects