UPF has been focused on the continuous development of TorchMD, our software for the development and usage of machine learning potentials for molecular simulations. TorchMD is divided into three different parts/applications, with their own code and repositories, all hosted in Github and freely available for everyone.
The first, TorchMD itself, which is an end-to-end differentiable molecular dynamics code. TorchMD-NET is a software for training and creating the neural network potentials. TorchMD-CG is a specific application to learn coarse-grained potentials, currently specialized in protein folding.