zaixizhang

noah-research

Noah Research

EquiBind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

Pocket2Mol

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

Graph-Mamba

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

MGSSL

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

dyMEAN

This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"

graph-coarsening

Multilevel graph coarsening algorithm with spectral and cut guarantees

ABL

Anti-Backdoor learning (NeurIPS 2021)

prodigy

Awesome-SBDD

Papers about Structure-based Drug Design (SBDD)

FLDetector

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

PocketGen

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

FLAG

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

HRec

Heterogeneous Recommendation

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

CVPR2022-OrphicX

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

graphbackdoor

A PyTorch implementation of "Backdoor Attacks to Graph Neural Networks" (SACMAT'21)

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"

DIG_storage

Save data or other files for DIG library usage

dyn-informed

MolCode

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

AttABseq

FedGT

FedGT: Federated Node Classification with Scalable Graph Transformer

SSL_OSC

Graph Self-Supervised Learning for Optoelectronic Properties of Organic Semiconductors

CryoFEM

Deep learning based cryoEM density map feature enhancement

dpq