4 papers
Accurate, Interdisciplinary and Transparent Structure-property Understanding with Deep Native Structural Reasoning
Chen Tang, Yizhou Wang, Jianyu Wu +26
Structure-property relationships are foundational to biology, chemistry and materials science, where function, reactivity and physical response emerge from spatial, chemical and pe…
Rank-and-Reason: Multi-Agent Collaboration Accelerates Zero-Shot Protein Mutation Prediction
Yang Tan, Yuanxi Yu, Can Wu +7
Zero-shot mutation prediction is vital for low-resource protein engineering, yet existing protein language models (PLMs) often yield statistically confident results that ignore fun…
ReactZyme: A Benchmark for Enzyme-Reaction Prediction
Chenqing Hua, Bozitao Zhong, Sitao Luan +4
Enzymes, with their specific catalyzed reactions, are necessary for all aspects of life, enabling diverse biological processes and adaptations. Predicting enzyme functions is essen…
Autoregressive Enzyme Function Prediction with Multi-scale Multi-modality Fusion
Dingyi Rong, Wenzhuo Zheng, Bozitao Zhong +3
Accurate prediction of enzyme function is crucial for elucidating biological mechanisms and driving innovation across various sectors. Existing deep learning methods tend to rely s…