Publications

Featured Publications

Amelioration of Alzheimer’s disease pathology by mitophagy inducers identified via machine learning and a cross-species workflow

Amelioration of Alzheimer’s disease pathology by mitophagy inducers identified via machine learning and a cross-species workflow

Published Year: 2021

Impact Factor: 29.2

Pre-Training of Equivariant Graph Matching Networks with Conformation Flexibility for Drug Binding

Pre-Training of Equivariant Graph Matching Networks with Conformation Flexibility for Drug Binding

Published Year: 2022

Impact Factor: 17.5

Rethinking Explaining Graph Neural Networks via Non-parametric Subgraph Matching

Rethinking Explaining Graph Neural Networks via Non-parametric Subgraph Matching

Published Year: 2023

Impact Factor: CCF A

Pharmacophoric-constrained heterogeneous graph transformer model for molecular property prediction

Pharmacophoric-constrained heterogeneous graph transformer model for molecular property prediction

Published Year: 2023

Impact Factor: 7.2

HeTDR: Drug repositioning based on heterogeneous networks and text mining

HeTDR: Drug repositioning based on heterogeneous networks and text mining

Published Year: 2022

Impact Factor: 6.5

Learning spatial structures of proteins improves protein–protein interaction prediction

Learning spatial structures of proteins improves protein–protein interaction prediction

Published Year: 2021

Impact Factor: 14.0

Adaptive symmetry-based adversarial perturbation augmentation for molecular graph representations with dual-fusion attention information

Adaptive symmetry-based adversarial perturbation augmentation for molecular graph representations with dual-fusion attention information

Published Year: 2025

Impact Factor: 14.8

PharmaBench: Enhancing ADMET benchmarks with large language models

PharmaBench: Enhancing ADMET benchmarks with large language models

Published Year: 2024

Impact Factor: 9.8

Automated molecular structure segmentation from documents using ChemSAM

Automated molecular structure segmentation from documents using ChemSAM

Published Year: 2024

Impact Factor: 8.5

A Smart Strategy for Photoresponsive Molecules: Utilizing Generative Pre-trained Transformer and TDDFT Calculations in Drug Delivery

A Smart Strategy for Photoresponsive Molecules: Utilizing Generative Pre-trained Transformer and TDDFT Calculations in Drug Delivery

Published Year: 2024

Impact Factor: NA

Discovery of 2,4-diarylaminopyrimidine derivatives bearing sulfonamide moiety as novel FAK inhibitors

Discovery of 2,4-diarylaminopyrimidine derivatives bearing sulfonamide moiety as novel FAK inhibitors

Published Year: 2024

Impact Factor: 5.1

The binding mechanism of failed, in processing and succeed inhibitors target SARS-CoV-2 main protease

The binding mechanism of failed, in processing and succeed inhibitors target SARS-CoV-2 main protease

Published Year: 2023

Impact Factor: 4.4

1 / 3