interface-gpu

A Euclidean diffusion model for structure-based drug design.

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

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"

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

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.

Differentiable, Hardware Accelerated, Molecular Dynamics

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

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

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

Code for running RFdiffusion

This package contains deep learning models and related scripts for RoseTTAFold

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

Toward High-Accuracy Open-Source Biomolecular Structure Prediction.

AutoDock for GPUs and other accelerators

[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

GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementation of PocketVina

Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.