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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.
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 Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
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
A knowledge graph and a set of tools for drug repurposing
Molecular Processing Made Easy.
A Euclidean diffusion model for structure-based drug design.
bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
Universal cheminformatics toolkit, utilities and database search tools
Deep Reinforcement Learning for de-novo Drug Design
Hetionet: an integrative network of disease
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
GraphDTA: Predicting drug-target binding affinity with graph neural networks
Source code for "DeepDTA: deep drug-target binding affinity prediction"
MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)
A curated list of resources for machine learning for small-molecule drug discovery
A library and microservice implementing the health and care terminology SNOMED CT with support for cross-maps, inference, fast full-text search, autocompletion, compositional grammar and the expression constraint language.