divelab/AIRS

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.

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

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

FAIR Chemistry's library of machine learning methods for chemistry

Democratizing AI scientists with ToolUniverse

SchNetPack - Deep Neural Networks for Atomistic Systems

An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations

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

Kosmos: An AI Scientist for Autonomous Discovery - An implementation and adaptation to be driven by Claude Code or API - Based on the Kosmos AI Paper - https://arxiv.org/abs/2511.02824