NVIDIA/nvalchemi-toolkit-ops

ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.

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

Torch-native, batchable, atomistic simulations.

A high-performance toolkit for atomistic simulations in JAX.

SchNetPack - Deep Neural Networks for Atomistic Systems

AI-enhanced computational chemistry

atomate2 is a library of computational materials science workflows

FAIR Chemistry's library of machine learning methods for chemistry

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