K-Dense-AI / scientific-agent-skills

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.

chemprop / chemprop

Message Passing Neural Networks for Molecule Property Prediction

K-Dense-AI / k-dense-byok

An AI co-scientist running on your desktop. Claude Science but better.

a-r-j / graphein

Protein Graph Library

HannesStark / boltzgen

BoltzGen: Toward Universal Binder Design

mir-group / nequip

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

MolecularAI / REINVENT4

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

NVIDIA-BioNeMo / bionemo-recipes

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

BioPandas / biopandas

Working with molecular structures in pandas DataFrames

JuDFTteam / best-of-atomistic-machine-learning

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

chemosim-lab / ProLIF

Interaction Fingerprints for protein-ligand complexes and more

NVIDIA-BioNeMo / BioNeMo-Inference-Runtime

Easy, fast, and memory-efficient structure prediction inference

coleygroup / shepherd2

ShEPhERD-2 code: Interaction Profiles as a Universal Language for Generative Molecular Design

K-Dense-AI / drug-discovery-agent-skills

Agent Skills for small-molecule and protein therapeutics: cheminformatics, molecular ML, docking and dynamics, protein design platforms, and target-discovery knowledge graphs.

sammargolis / DrugTargetWorld

DrugTargetWorld: a synthetic biobank for training and benchmarking AI scientists on end-to-end drug target discovery. Paper: arXiv:2610.09558