[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

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

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

OpenFF NAGL

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

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

A Euclidean diffusion model for structure-based drug design.

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

A powerful and flexible machine learning platform for drug discovery

Python package for graph neural networks in chemistry and biology

Message Passing Neural Networks for Molecule Property Prediction

Standalone charge assignment from Espaloma framework.