A fully open source biomolecular structure prediction model based on AlphaFold3

BoltzGen: Toward Universal Binder Design

BindCraft modified to make PyRosetta use and installation optional: no license needed

Biomni: a general-purpose biomedical AI agent

A virtual lab of LLM agents for science research

A Unified Evaluation Suite for Protein Design

Official repository for the Boltz biomolecular interaction models

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…

Comprehensive list of color palettes available in R ❤️🧡💛💚💙💜

Source code for ICLR2025 paper "NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation".

Sidechain conditioning and modeling for full-atom protein sequence design

Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…

Official PyTorch implementation for ICLR2025 paper "Scaling up Masked Diffusion Models on Text"

Official Jax Implementation of MD4 Masked Diffusion Models

A PyTorch library for implementing flow matching algorithms, featuring continuous and discrete flow matching implementations. It includes practical examples for both text and image modalities.

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake, Bolz, et al. (2025), https://doi.org/10.1093/nar/gkaf361

A curated list for awesome discrete diffusion models resources.

This is the offical codebase to reproduce and use EVOLVEpro, a model for in silico directed evolution of protein activities using few-shot active learning.

Janus-Series: Unified Multimodal Understanding and Generation Models

AlphaFold 3 inference pipeline.

Toward High-Accuracy Open-Source Biomolecular Structure Prediction.

User friendly and accurate binder design pipeline

Chai-1, SOTA model for biomolecular structure prediction

Versatile computational pipeline for processing protein structure data for deep learning applications.

Open source implementation of AlphaFold3

Implementation of rectified flow and some of its followup research / improvements in Pytorch

[ICML 2024 Best Paper] Discrete Diffusion Modeling by Estimating the Ratios of the Data Distribution (https://arxiv.org/abs/2310.16834)