microsoft/mattergen

FAIR Chemistry's library of machine learning methods for chemistry

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

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

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

Message Passing Neural Networks for Molecule Property Prediction

The AI Scientist: Towards Fully Automated Open-Ended Scientific Discovery 🧑‍🔬

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

The AI Scientist-v2: Workshop-Level Automated Scientific Discovery via Agentic Tree Search

The official sources for the RDKit library