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Turn any AI agent into an AI Scientist. The #1 Agent Skills library for science, used by 250,000+ scientists worldwide. 177 ready-to-use validated skills plus 100+ scientific databases covering biology, chemistry, medicine, and drug discovery. Compatible with Cursor, Claude Code, Codex, Pi, Antigravity, and the open Agent Skills standard.
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
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.
Message Passing Neural Networks for Molecule Property Prediction
Python package for graph neural networks in chemistry and biology
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
⚗ A package useful for chemistry written in Python
Molecular Processing Made Easy.
Benchmarks for generative chemistry
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Parsers and algorithms for computational chemistry logfiles
Descriptor computation(chemistry) and (optional) storage for machine learning
OPEM (Open Source PEM Fuel Cell Simulation Tool)
Molecule Validation and Standardization
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.