lanl/PYSEQM

Efficient And Fully Differentiable Extended Tight-Binding

SchNetPack - Deep Neural Networks for Atomistic Systems

AI-enhanced computational chemistry

Enable cheminformatics and quantum chemistry

FAIR Chemistry's library of machine learning methods for chemistry

A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.

Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)

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

Training neural network potentials