deepchem/deepchem

FAIR Chemistry's library of machine learning methods for chemistry

Message Passing Neural Networks for Molecule Property Prediction

The official sources for the RDKit library

Graphormer is a general-purpose deep learning backbone for molecular modeling.

A curated list of awesome AI tools, libraries, papers, datasets, and frameworks that accelerate scientific discovery — from physics and chemistry to biology, materials, and beyond.

Practical Cheminformatics Tutorials

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

Democratizing AI scientists with ToolUniverse

PennyLane is an open-source quantum software platform for quantum computing, quantum machine learning, and quantum chemistry. Create meaningful quantum algorithms, from inspiration to implementation.