jinzhuwei's Stars
snap-stanford/ogb
Benchmark datasets, data loaders, and evaluators for graph machine learning
Peldom/papers_for_protein_design_using_DL
List of papers about Proteins Design using Deep Learning
microsoft/AI2BMD
AI-powered ab initio biomolecular dynamics simulation
amorehead/awesome-molecular-generation
Awesome papers related to generative molecular modeling and design.
luwei0917/DynamicBind
repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
divelab/GOOD
GOOD: A Graph Out-of-Distribution Benchmark [NeurIPS 2022 Datasets and Benchmarks]
BioinfoMachineLearning/bio-diffusion
A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization (Nature CommsChem)
PattanaikL/GeoMol
tencent-ailab/DrugOOD
OOD Dataset Curator and Benchmark for AI-aided Drug Discovery
AbSciBio/unlocking-de-novo-antibody-design
Eipgen/Neural-Network-Models-for-Chemistry
A collection of Nerual Network Models for chemistry
AlexDuvalinho/geometric-gnns
List of Geometric GNNs for 3D atomic systems
bollossom/GAC
Offical implementation of "Gated Attention Coding for Training High-performance and Efficient Spiking Neural Networks" (AAAI2024)
KyGao/awesome-docking
An awesome & curated list of docking papers
wengong-jin/DSMBind
OmicsML/CellPLM
Official repo for CellPLM: Pre-training of Cell Language Model Beyond Single Cells.
LLNL/graphite
A repository for implementing graph network models based on atomic structures.
MIRALab-USTC/AI4Sci-MiCaM
This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu, Tao Qin, Jie Wang, Yongdong Zhang, Feng Wu, Tie-Yan Liu. ICLR 2023.
Profluent-Internships/MMDiff
Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion
pengxingang/MolDiff
MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
zyh16143998882/AAAI24-PointFEMAE
The code for the paper "Towards Compact 3D Representations via Point Feature Enhancement Masked Autoencoders" (AAAI'24).
schwallergroup/mhnn
Molecular Hypergraph Neural Network
amelvim/antibody-diffusion-properties
Guiding diffusion models for antibody sequence and structure co-design with developability properties.
jw9730/ehnn
[ECCV'22] Equivariant Hypergraph Neural Networks, in PyTorch
Dunni3/keypoint-diffusion
A diffusion model for structure-based drug design with faster inference from learned representations of protein structure.
tzok/eltetrado
A Python application to find and classify tetrads and quadruplexes in DNA/RNA 3D structures
Layne-Huang/CoaDTI
Multi-modal co-attention for drug-target interaction annotation and Its Application to SARS-CoV-2
adaptyvbio/ProtFill
Inpainting protein sequence and structure
HongxinXiang/CGIP
A simple and effective Contrastive Graph-Image Pre-training framework for molecular representation learning (BIB 2023)
Sainzerjj/SFERD
Official implementation for paper: "Reducing Spatial Fitting Error in Distillation of Denoising (AAAI2024) Diffusion Models".