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The Journal of Physical Chemistry Letters|August 4, 2022
Effect of the Charge State on the Catalytic Activity of a Fullerene-Based Molecular Electrocatalyst: A Theoretical StudyHengyu Xiao, Huirong Li, Xiyu Li, et al.Proceedings of the National Academy of Sciences of the United States of America|August 4, 2025
Infrared spectroscopy-based zero-shot learning for identifying reaction intermediates in unseen systemsYucheng He, Yan Huang, Hengyu Xiao, et al.Chemical Science|February 12, 2025
Spectra-based clustering of high-entropy alloy catalysts: improved insight over use of atomic structureHuirong Li, Donglai Zhou, Pieter E S Smith, et al.The Journal of Physical Chemistry Letters|December 29, 2023
Label-Free Data Mining of Scientific Literature by Unsupervised Syntactic Distance AnalysisBaicheng Zhang, Hengyu Xiao, Guilin Ye, et al.Journal of the American Chemical Society|October 5, 2024
Repairing Noise-Contaminated Low-Frequency Vibrational Spectra with an Attention U-NetGuokun Yang, Hengyu Xiao, Hao Gao, et al.National Science Review|November 23, 2022
An all-round AI-Chemist with a scientific mindQing Zhu, Fei Zhang, Yan Huang, et al.Pageof 1