Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)

MCP server that enables language models to interact with RDKit through natural language

A modular framework for neural networks with Euclidean symmetry

Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.

Complete Claude Code configuration collection - agents, skills, hooks, commands, rules, MCPs. Battle-tested configs from an Anthropic hackathon winner.

Code repo for "A Simple Baseline for Bayesian Uncertainty in Deep Learning"

Uncertainty Toolbox: a Python toolbox for predictive uncertainty quantification, calibration, metrics, and visualization

Code for paper Trustworthy Multimodal Regression with Mixture of Normal-inverse Gamma Distributions.

BitBIRCH clustering algorithm

A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)

Demystify AI agents by building them yourself. Local LLMs, no black boxes, real understanding of function calling, memory, and ReAct patterns.

Codebase and CLI for PLAPT: A state-of-the-art protein-ligand binding affinity model for drug discovery

A powerful coding agent toolkit providing semantic retrieval and editing capabilities (MCP server & other integrations)

Prot2Text-V2: Protein Function Prediction with Multimodal Contrastive Alignment

A benchmark dataset for protein-ligand co-folding prediction

An Open Source implementation of Notebook LM with more flexibility and features

Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.

A Euclidean diffusion model for structure-based drug design.

Official repository for the Boltz biomolecular interaction models

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

A single model for all your molecular design tasks

BillionMail gives you open-source MailServer, NewsLetter, Email Marketing — fully self-hosted, dev-friendly, and free from monthly fees. Join the discord: https://discord.gg/asfXzBUhZr

A GFlowNet with a chemical synthesis action space.

Protein Ligand INteraction Dataset and Evaluation Resource