Official repository for the Boltz-1 biomolecular interaction model

Key Cutting Machine algorithm for Protein Design

Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure

Central repository for biomolecular foundation models with shared trainers and pipeline components

A generalized computational framework for biomolecular modeling.

Telegram Desktop messaging app

Codebase for Germinal, a broadly enabling generative pipeline for efficient generation of epitope-targeted de novo antibodies.

Simple protein-ligand complex simulation with OpenMM

Fast indexing and search of discontinuous motifs in protein structures

Cloud-based molecular simulations for everyone

A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.

Official release of the ProGen models

A pipeline that used ML model based on Rosetta descriptors to predict the binding affinity of protein-protein complexes

Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning

Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse

Conversion of PDBx/mmCIF files to best effort/minimal PDB files

Trias: an encoder-decoder model for generating synthetic eukaryotic mRNA sequences

ProteinDesign with RFdiffusion and ProteinMPNN/LigandMPNN

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

GREMLIN - learn MRF/potts model from input multiple sequence alignment! Implementation now available in C++ and Tensorflow/Python!

Fast deep learning methods for large-scale protein-protein interaction screening