[NeurIPS2025 Spotlight 🔥 ] Official implementation of "UniSite: The First Cross-Structure Dataset and Learning Framework for End-to-End Ligand Binding Site Detection"

SchNetPack - Deep Neural Networks for Atomistic Systems

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

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

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

OpenFF NAGL

A Euclidean diffusion model for structure-based drug design.

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

Message Passing Neural Networks for Molecule Property Prediction

Standalone charge assignment from Espaloma framework.

A powerful and flexible machine learning platform for drug discovery

Python package for graph neural networks in chemistry and biology