High-throughput discovery of chemical structure-polarity relationships combining automation and machine learning techniques. - Hao Xu; Jinglong Lin; Qianyi Liu; Yuntian Chen; Jianning Zhang; Yang Yang; Michael C. Young; Yan Xu; Dongxiao Zhang; Fanyang Mo (CoRR, 2022)

Retention Time Prediction for Chromatographic Enantioseparation by Quantile Geometry-enhanced Graph Neural Network. - Hao Xu; Jinglong Lin; Dongxiao Zhang; Fanyang Mo (CoRR, 2022)

Transforming organic chemistry research paradigms: moving from manual efforts to the intersection of automation and artificial intelligence. - Chengchun Liu; Yuntian Chen; Fanyang Mo (CoRR, 2023)

Deep peak property learning for efficient chiral molecules ECD spectra prediction. - Hao Li 073; Da Long; Li Yuan 007; Yonghong Tian 001; Xinchang Wang; Fanyang Mo (CoRR, 2024)

Empowering Machines to Think Like Chemists: Unveiling Molecular Structure-Polarity Relationships with Hierarchical Symbolic Regression. - Siyu Lou; Chengchun Liu; Yuntian Chen; Fanyang Mo (CoRR, 2024)

Infrared Spectra Prediction for Diazo Groups Utilizing a Machine Learning Approach with Structural Attention Mechanism. - Chengchun Liu; Fanyang Mo (CoRR, 2024)

Intelligent Chemical Purification Technique Based on Machine Learning. - Wenchao Wu; Hao Xu; Dongxiao Zhang; Fanyang Mo (CoRR, 2024)

Decoupled peak property learning for efficient and interpretable electronic circular dichroism spectrum prediction. - Hao Li 073; Da Long; Li Yuan 007; Yu Wang; Yonghong Tian 001; Xinchang Wang; Fanyang Mo (Nat. Comput. Sci., 2025)