3 papers
cs.LG2025
Structure-Aware Compound-Protein Affinity Prediction via Graph Neural Networks with Group Lasso Regularization
Zanyu Shi, Yang Wang, Pathum M. Weerawarna +4
Explainable artificial intelligence approaches accelerate drug discovery by improving molecular representation learning, identifying key molecular structures, and rationalizing dru…
cs.LG2025
ModuLM: Enabling Modular and Multimodal Molecular Relational Learning with Large Language Models
Zhuo Chen, Yizhen Zheng, Huan Yee Koh +4
Molecular Relational Learning (MRL) aims to understand interactions between molecular pairs, playing a critical role in advancing biochemical research. With the recent development…
q-bio.BM2023
Building explainable graph neural network by sparse learning for the drug-protein binding prediction
Yang Wang, Zanyu Shi, Timothy Richardson +3
Explainable Graph Neural Networks (GNNs) have been developed and applied to drug-protein binding prediction to identify the key chemical structures in a drug that have active inter…