TorchMD's repositories
torchmd-net
Neural network potentials
torchmd-protein-thermodynamics
Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
torchmd-cg
Example to fit parameters and run CG simulations using TorchMD and Schnet
torchmd-net-legacy
TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.
torchmd-autodiff
An example to demonstrate autograd in torchmd.
torchmd-org
Website for www.torchmd.org