Chai-1, SOTA model for biomolecular structure prediction

PINDER: The Protein INteraction Dataset and Evaluation Resource

A subset of PyTorch's neural network modules, written in Python using OpenAI's Triton.

Public RFDiffusionAA repo

Protein Graph Library

A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization (Nature CommsChem)

Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models and training/task utilities. (ICLR 2024)

A PyTorch implementation of Geometry-Complete SE(3)-Equivariant Perceptron Networks (GCPNets)

Generation of protein sequences and evolutionary alignments via discrete diffusion models

Code for "A Deep Learning Framework for Flexible Docking and Design"

Structure-conditioned masked language modeling for protein sequence design

✌🏻 Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models for Protein Structures (NeurIPS 2022)

This is the official code release for Bayesian Flow Networks.

A list of manuscripts/tools using diffusion on biological enttieis

Antibody-Antigen Docking and Affinity Benchmark

Diffusion-based all-atom protein generative model.

Code for the ProteinMPNN paper

A playbook for systematically maximizing the performance of deep learning models.

Official code repository for EquiFold: Protein Structure Prediction with a Novel Coarse-Grained Structure Representation

Predict the structure of immune receptor proteins

Closed-form Continuous-time Neural Networks

A latent text-to-image diffusion model

Differentiable, Hardware Accelerated, Molecular Dynamics

Easy Hypernetworks in Pytorch and Jax

macromolecular crystallography library and utilities