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

End-To-End Molecular Dynamics (MD) Engine using PyTorch

Code for running RFdiffusion

Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping

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

A Euclidean diffusion model for structure-based drug design.

Differentiable, Hardware Accelerated, Molecular Dynamics

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

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

Codes for our paper "Programming Biomolecular Interactions with All-Atom Generative Model"

Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

OpenMM is a toolkit for molecular simulation using high performance GPU code.

[PNAS 2025] Code of "Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design".

Code for the DISCO model: General Multimodal Protein Design Enables DNA-Encoding of Chemistry

Toward High-Accuracy Open-Source Biomolecular Structure Prediction.

AutoDock for GPUs and other accelerators

A deep learning framework for molecular docking

Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, several modifications are introduced to PUResNet program. The pose sampling part is similar as AutoDock Vina combined with a number of modifications.

Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]

This package contains deep learning models and related scripts for RoseTTAFold