Boltzgen on Amazon SageMaker

BoltzGen: Toward Universal Binder Design

MiniFold: Simple, Fast and Accurate Protein Structure Prediction

MMseqs2: ultra fast and sensitive search and clustering suite

cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffDock, MACE, Allegro and NEQUIP, based on equivariant neural n…

CheMeleon Descriptor-based Foundation Model

Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)

Protein structure prediction, binding affinity, protein design and protein language models on Tenstorrent Blackhole and Wormhole hardware, from one card to a Galaxy server.

Use https://github.com/cddlab/boltz_restr instead

Official implementation of All Atom Diffusion Transformers (ICML 2025)

Official repository for the Boltz biomolecular interaction models

User friendly and accurate binder design pipeline

Protein Ligand INteraction Dataset and Evaluation Resource

PINDER: The Protein INteraction Dataset and Evaluation Resource

Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.

Code for the paper https://arxiv.org/abs/2402.04997

AlphaFold Meets Flow Matching for Generating Protein Ensembles

Fast protein backbone generation with SE(3) flow matching.

Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)

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

Sandbox for Deep-Learning based Computational Protein Design

Dir-GNN is a machine learning model that enables learning on directed graphs.

VirtualFlow for Virtual Screening

Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)