Turn any AI agent into an AI Scientist. The #1 Agent Skills library for science, used by 160,000+ scientists worldwide. 140 ready-to-use skills plus 100+ scientific databases covering biology, chemistry, medicine, and drug discovery. Compatible with Cursor, Claude Code, Codex, Antigravity, and the open Agent Skills standard.

State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and performance on enterprise-grade infrastructure.

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

Official repository for the Boltz biomolecular interaction models

Message Passing Neural Networks for Molecule Property Prediction

A powerful and flexible machine learning platform for drug discovery

Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

Protein Graph Library

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

BoltzGen: Toward Universal Binder Design

A deep learning framework for molecular docking

NequIP is a code for building E(3)-equivariant interatomic potentials

Python package for graph neural networks in chemistry and biology

An AI co-scientist powered by Scientific Agent Skills running on your desktop.

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

BioNeMo Framework: For building and adapting AI models in drug discovery at scale

Working with molecular structures in pandas DataFrames

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research