Message Passing Neural Networks for Molecule Property Prediction

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

SchNetPack - Deep Neural Networks for Atomistic Systems

Quantum chemistry program executor and IO standardizer (QCSchema).

NequIP is a code for building E(3)-equivariant interatomic potentials

Experiments with expanded ensembles to explore chemical space

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

A powerful and flexible machine learning platform for drug discovery

Python package for graph neural networks in chemistry and biology

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

The Open Free Energy toolkit