47,133 repositories indexed
1–24 of 24 · Most stars
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)
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
Molecular Processing Made Easy.
Universal cheminformatics toolkit, utilities and database search tools
Deep Reinforcement Learning for de-novo Drug Design
A curated list of resources for machine learning for small-molecule drug discovery
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
LLM for Drug Editing, ICLR 2024
Code for "Predicting Cellular Responses to Novel Drug Perturbations at a Single-Cell Resolution", NeurIPS 2022.
TransformerCPI: Improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments(BIOINFORMATICS 2020) https://doi.org/10.1093/bioinformatics/btaa524
Optimising chemical reactions using machine learning
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
TypeDB Bio: Biomedical Knowledge Graph
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).