google-deepmind/materials_discovery

Data mining for materials science

FAIR Chemistry's library of machine learning methods for chemistry

Graph deep learning library for materials

Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property constraints.

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

List of Molecular and Material design using Generative AI and Deep Learning

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

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.

MatterSim: A deep learning atomistic model across elements, temperatures and pressures.