NVIDIA/nvalchemi-toolkit

ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.

SchNetPack - Deep Neural Networks for Atomistic Systems

AI-enhanced computational chemistry

Torch-native, batchable, atomistic simulations.

A high-performance toolkit for atomistic simulations in JAX.

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

Graph deep learning library for materials

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.