zaixizhang

MGSSL

Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"

FLDetector

The official code of KDD22 paper "FLDetecotor: Defending Federated Learning Against Model Poisoning Attacks via Detecting Malicious Clients"

Awesome-SBDD

Papers about Structure-based Drug Design (SBDD)

FLAG

Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"

PocketGen

Implementation of PocketGen: Generating Full-Atom Ligand-Binding Protein Pockets

ProtGNN

Official implementation of AAAI'22 paper "ProtGNN: Towards Self-Explaining Graph Neural Networks"

ANS-GT

NeurIPS'22 Spotlight paper "Hierarchical Graph Transformer with Adaptive Node Sampling"

FAIR

NeurIPS 2023 Spotlight paper: Full atom protein pocket design via iterative refinement

Graph_Transformer

A pytorch implementation of graph transformer for node classification

CBD

Official Inplementation of CVPR23 paper "Backdoor Defense via Deconfounded Representation Learning"

DrugGPS_ICML23

Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"

GraphMI

Official Pytorch implementation of IJCAI'21 paper "GraphMI: Extracting Private Graph Data from Graph Neural Networks"

MolCode

Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design

SSL_OSC

Graph Self-Supervised Learning for Optoelectronic Properties of Organic Semiconductors

FedGT

FedGT: Federated Node Classification with Scalable Graph Transformer

FragGen

This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry

Protein_Editing

Protein Editing

Pocket2Mol

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

targetdiff

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

Uni-GBSA

An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.

CVPR2022-OrphicX

Official code for the CVPR 2022 (oral) paper "OrphicX: A Causality-Inspired Latent Variable Model for Interpreting Graph Neural Networks."

awesome-graph-transformer

Papers about graph transformers.

DiffLinker

DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design

DiffPure

A new adversarial purification method that uses the forward and reverse processes of diffusion models to remove adversarial perturbations.

DiffSBDD

A Euclidean diffusion model for structure-based drug design.

Graph-Mamba

Graph-Mamba: Towards Long-Range Graph Sequence Modelling with Selective State Spaces

mol_opt

protein-frame-flow

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

RefineGNN

SDEdit

PyTorch implementation for SDEdit: Image Synthesis and Editing with Stochastic Differential Equations