3 papers
cs.CV2025
ImageDDI: Image-enhanced Molecular Motif Sequence Representation for Drug-Drug Interaction Prediction
Yuqin He, Tengfei Ma, Chaoyi Li +6
To mitigate the potential adverse health effects of simultaneous multi-drug use, including unexpected side effects and interactions, accurately identifying and predicting drug-drug…
cs.LG2025
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning
Xuan Lin, Qingrui Liu, Hongxin Xiang +2
Chemical reaction and retrosynthesis prediction are fundamental tasks in drug discovery. Recently, large language models (LLMs) have shown potential in many domains. However, direc…
cs.CV2024
MaskMol: Knowledge-guided Molecular Image Pre-Training Framework for Activity Cliffs
Zhixiang Cheng, Hongxin Xiang, Pengsen Ma +9
Activity cliffs, which refer to pairs of molecules that are structurally similar but show significant differences in their potency, can lead to model representation collapse and ma…