5 papers
A large-scale foundation model enables simulation-to-real adaptation for nuclear magnetic resonance-based molecular structure analysis
Chen Yang, Zheng Fang, Hanyu Sun +7
Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool for molecular structure analysis, and spectral artificial intelligence offers great potential for its rapid and aut…
Rethinking Genomic Modeling Through Optical Character Recognition
Hongxin Xiang, Pengsen Ma, Yunkang Cao +4
Recent genomic foundation models largely adopt large language model architectures that treat DNA as a one-dimensional token sequence. However, exhaustive sequential reading is stru…
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…
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…
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…