Lifeng Zheng#, Zhongye Wang#, Jiawei Chen#, Shaoyi Hou, Shiyu Dong, Lulu Fu, Jianan Fan, Wei Li*, Po Sun*, Jing Ma*, Prediction of Vertical Excitation and Emission Energies for Optoelectronic Molecules: An Automated Workflow Combining High-Throughput Computations and Machine Learning. J. Phys. Chem. Lett., 2025, 16, 6345-6354.
Qingqing Jia#, Hongguang Liu#, Xueping Wang, Qiantu Tao, Lifeng Zheng, Xu Gu, Junjie Li, Wei Wang, Ziteng Liu, Tianyu Shen, Shaoyi Hou, Zhong Jin*, Jing Ma*, Machine Learning-Driven Mass Discovery and High-Throughput Screening of Fluoroether-Based Electrolytes for High-Stability Lithium Metal Batteries, Angew. Chem. Int. Ed., 2025, 64, e202424493.
Yuming Gu#, Shisi Tang#, Xu Liu, Xinyi Liang, Qin Zhu, Hongfeng Wu, Xiao Yang, Weihao Jin, Hongwei Chen, Chunyan Liu*, Yan Zhu*, Jing Ma*, Stability Prediction of Gold Nanoclusters with Different Ligands and Doped Metals: Deep Learning and Experimental Tests. J. Mater. Chem. A, 2024, 12, 4460-4472. (Hot Paper)
Qin Zhu#, Yating Gu#, Xinzhu Wang, Yuming Gu, Jing Ma*, The synergistic effect between metal and sulfur vacancy to boost CO2 reduction efficiency: A study on descriptor transferability and activity prediction. JACS Au, 2024, 4, 125-138.
Yang Ge, Xueping Wang, Qiang Zhu, Yuqin Yang, Hao Dong, Jing Ma*, Machine Learning-Guided Adaptive Parameterization for Coupling Terms in a Mixed United-atom/Coarse-Grained Model for Diphenylalanine Self-assembly in Aqueous Ionic Liquids. J. Chem. Theory Comput., 2023, 19, 6718–6732.
Lulu Fu#, Ranran Wang#, Qiang Zhu#, Yuming Gu, Li-Feng Zheng, Yuan Chen, Juli Jiang*, Jing Ma*, Planar Chirality for Acid/Base Responsive Macrocyclic Pillararenes Induced by Amino Acid Derivatives: Molecular Dynamics Simulations and Machine Learning. J. Chem. Theory Comput., 2023, 19, 4364-4376.
Hongwei Chen#, Junlin Wang#, A.E. Willaims-Jones, Qin Zhu, Lifeng Zheng, Chenchen Zhao, Ziteng Liu, Weigao Xu, Haizhen Wei*, Lin Guo*, Jing Ma*, Effects of Carbonate Species and Chloride Ions in Calcium Phosphate Nucleation of Biological Apatite. Sci. China Mater., 2023, 66, 2872-2884.
Ya-Ting Gu, Yu-Ming Gu*, Qiantu Tao, Xinzhu Wang, Qin Zhu, Jing Ma*, Machine Learning for Prediction of CO2/N2/H2O Selective Adsorption and Separation in Metal-zeolites. J. Mater. Inf., 2023, 3, 19.
Qiang Zhu, Yang Ge, Wei Li*, Jing Ma*, Treating Polarization Effects in Charged and Polar Bio-Molecules Through Variable Electrostatic Parameters. J. Chem. Theory Comput., 2023, 19, 396-411.
Yan Xiong#, Bang Li#, Yuming Gu#, Tong Yan, Zhigang Ni, Shuhua Li, Jing-Lin Zuo*, Jing Ma*, Zhong Jin*, Photocatalytic nitrogen fixation under an ambient atmosphere using a porous coordination polymer with bridging dinitrogen anions. Nat. Chem., 2023, 15, 286-296.