torchmd-net

A deep learning package for many-body potential energy representation and molecular dynamics

SchNetPack - Deep Neural Networks for Atomistic Systems

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

Tensorflow + Molecules = TensorMol

All graph/GNN papers accepted at the International Conference on Machine Learning (ICML) 2024.

List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning

Pytorch differentiable molecular dynamics

A differentiable simulator for scientific machine learning (SciML) with N-body problems, including astrophysical and molecular dynamics

Molecular dynamics simulation software

Atoms In Molecules Neural Network Potential