5 papers
AgentFold: Closed-Loop Agentic Search for Protein Folding Model Design
Mingquan Liu, Jiangyu Chen, Hanqun Cao +9
Scientific LLM agents have shown promise in literature reasoning, tool use, and experiment planning, but it remains unclear whether they can autonomously improve large, tightly cou…
Empowering Chemical Structures with Biological Insights for Scalable Phenotypic Virtual Screening
Xiaoqing Lian, Pengsen Ma, Tengfeng Ma +9
Motivation: The scalable identification of bioactive compounds is essential for contemporary drug discovery. This process faces a key trade-off: structural screening offers scalabi…
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…
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…