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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…