zaixizhang

PocketGen

PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets

Awesome-SBDD

Papers about Structure-based Drug Design (SBDD)

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"

FLAG

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

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

DrugGPS_ICML23

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

CBD

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

FoldMark

Implementation of FoldMark: Safeguarding Protein Structure Generative Models with Distributional and Evolutionary Watermarking

PocketFlow

Implementation of NeurIPS24 paper "Generalized Protein Pocket Generation with Prior-Informed Flow Matching"

FedGT

FedGT: Federated Node Classification with Scalable Graph Transformer

MolCode

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

FlexSBDD

Implementation of NeurIPS24 paper "FlexSBDD: Structure-Based Drug Design with Flexible Protein Modeling"

SSL_OSC

Graph Self-Supervised Learning for Optoelectronic Properties of Organic Semiconductors

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

protein-frame-flow

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

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.

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

zaixizhang.github.io

Personal Website of Zaixi Zhang