Simple Guidance Mechanisms for Discrete Diffusion Models

Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing

3D-Rotation-Equivariant Quaternion Neural Networks

Pointcept: a codebase for point cloud perception research. Latest works: PTv3 (CVPR'24 Oral), PPT (CVPR'24), OA-CNNs (CVPR'24), MSC (CVPR'23)

Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules

FoldFlow: SE(3)-Stochastic Flow Matching for Protein Backbone Generation

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.

Boltzmann Generators and Normalizing Flows in PyTorch

The official implementation of the ICLR'23 paper PiFold: Toward effective and efficient protein inverse folding.

Plugin for folding sequences directly in PyMOL

Official implementation of NeurIPS'24 paper "Bridge-IF: Learning Inverse Protein Folding with Markov Bridges"

Public RFDiffusionAA repo

Protein Design with Guided Discrete Diffusion

Joint sequence and structure generation with RoseTTAFold sequence space diffusion

[NeurIPS 2024] MSA generative pretraining for advancing protein structure prediction

PINDER: The Protein INteraction Dataset and Evaluation Resource

SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction

Code for designing binders to flexible peptides with AlphaFold2 Hallucination

[ICLR 2022 poster] Official PyTorch implementation of "Rethinking Network Design and Local Geometry in Point Cloud: A Simple Residual MLP Framework"

Official open-source of CarbonNovo: Joint Design of Protein Structure and Sequence Using a Unified Energy-based Model

Official open-source of Antibody Design Using a Score-based Diffusion Model Guided by Evolutionary, Physical, and Geometric Constraints

In silico directed evolution of peptide binders with AlphaFold

[NeurIPS 2023] PointGPT: Auto-regressively Generative Pre-training from Point Clouds