Zhuzhu Wei's repositories
AI2BMD
AI-powered ab initio biomolecular dynamics simulation
AIRS
Artificial Intelligence for Science (AIRS)
Awesome-Hypergraph-Network
A curated list of Hypergraph Learning, Hypergraph Theory, Hypergraph Dataset and Hypergraph Tool.
se3_diffusion
Implementation for SE(3) diffusion model with application to protein backbone generation arxiv.org/abs/2302.02277
awesome-pretrain-on-molecules
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
bio-diffusion
A PyTorch hub of denoising diffusion probabilistic models designed to generate novel biological data
chemprop
Message Passing Neural Networks for Molecule Property Prediction
chroma
A generative model for programmable protein design
DIFFormer
The official implementation for ICLR23 spotlight paper "DIFFormer: Scalable (Graph) Transformers Induced by Energy Constrained Diffusion"
DIG
A library for graph deep learning research
dyMEAN
This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"
equiformer
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
equiformer-pytorch
Implementation of the Equiformer, SE3/E3 equivariant attention network that reaches new SOTA, and adopted for use by EquiFold for protein folding
equiformer_v2
[arXiv'23] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
FABind
FABind: Fast and Accurate Protein-Ligand Binding (NIPS 2023)
foldseek
Foldseek enables fast and sensitive comparisons of large structure sets.
graphchem
Graph-based machine learning for chemical property prediction
Hands-On-Graph-Neural-Networks-Using-Python
Hands-On Graph Neural Networks Using Python, published by Packt
LLM4Mol
A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, protein research, and material science.
MolCA
Code for EMNLP2023 paper "MolCA: Molecular Graph-Language Modeling with Cross-Modal Projector and Uni-Modal Adapter".
ProteinWorkshop
Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models and training/task utilities.
pytorch_geometric
Graph Neural Network Library for PyTorch
SGGRL
The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".
TransAntivirus
Transformer-based molecular generative model for antiviral drug design