TorchMD

Training neural network potentials

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

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

Pytorch differentiable molecular dynamics

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

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

Website for www.torchmd.org