国家自然科学基金面上项目（22476052），2025-2028，主持，在研

国家自然科学基金青年项目（22306065），2024−2026，主持，在研

2025年：

(26) Jian Guan, Zhenhua Dai, Hang Zhou, Zejiang Huang, Xuelu Wang, Wenlong Zhang, Xiaohong Guan, Mengshuai Liu, Haitao Lv*, Shifa Zhong*,Design, Synthesis, and Screening of COFs for CO2 Adsorption by Gaussian Process,ACS Applied Materials & Interfaces,2025, 17, 42, 58628–58638

(25) Weiwen Sun, Xiaotong Geng, Jihong Xu, Yong Huang, Shifa Zhong*, Lushi Lian*, Xiaohong Guan. Advanced Computational Approaches for Unraveling Transformation Pathways of Organic Micropollutants in Aquatic Environments: Insights from the Photodegradation of Ciprofloxacin, Journal of the American Society for Mass Spectrometry, 2025, Accepted (www.ms-ms.xyz)

(24) Zhenhua Dai, Jihong Xu, Jian Guan, Mingyang Feng, Yang Liu, Cuili Xing, Xuanying Cai, Shuchen Wang, Lushi Lian, Hongyu Dong, Zhiyong Jason Ren, Wei Shi, Alicia Kyoungjin An, Shifa Zhong*, Xiaohong Guan*. TP-Transformer: An Interpretable Model for Predicting the Transformation Pathways of Organic Pollutants in Chemical Oxidation Processes, Environmental Science & Technology, 2025, Accepted. (https://TP-Transformer.streamlit.app)

(23) Zhang, Jing; Fu, Kaixing; Zhong, Shifa*; Luo, Jinming*. Data-Driven Insights into Resin Screening for Targeted Per- and Polyfluoroalkyl Substances Removal Using Machine Learning. Environmental Science & Technology, 2025, Accepted.

2024年：

(22) Shifa Zhong*, Jian Guan, Zhenhua Dai, Jibai Li, Xuanying Cai, Xintong Qu and Xiaohong Guan*, Ens-Chemage: Robust Molecular Image-based Ensemble Transfer Learning Framework for Small Contaminant Property Data sets. Environmental Science & Technology Letters, 2024, https://doi.org/10.1021/acs.estlett.4c00820 ,Accepted  (https://ens-chemage.streamlit.app/)

(21) Shifa Zhong#,  Yushan Chen#, Jibai Li, Thomas Igou, Anyue Xiong, Jian Guan, Zhenhua Dai, Xuanying Cai, Xintong Qu, and Yongsheng Chen*, Screening Environmental-benign Ionic Liquids for CO2 Absorption Using Representation Uncertainty-based Machine Learning, Environmental Science & Technology Letters, 2024, https://doi.org/10.1021/acs.estlett.4c00524  Accepted (共一）

(20) Yuankai Huang#; Shifa Zhong#; Lan Gan; Yongsheng Chen*. Development of Machine Learning Models for Ion-Selective Electrode Cation Sensor Design, ACS ES&T Engineering, 2024, 4, 1702 (共一）

2023年：

(19) Shifa Zhong and Xiaohong Guan; Developing Quantitative Structure-Activity Relationship (QSAR) Models for Water Contaminants’ Activities/Properties by Fine-tuning GPT-3 Models, Environmental Science & Technology Letters, 2023, 10, 872

(18) Shifa Zhong and Xiaohong Guan; Count-based Morgan Fingerprint: A More Efficient and Interpretable Molecular Representation in Developing Machine Learning-based Predictive Regression Models for Water Contaminants’ Activities/Properties, Environmental Science & Technology, 2023, 57, 18193. Web APP: https://contaminanet.streamlit.app/

(17) Thomas Igou#, Shifa Zhong#, Elliot Reid  and Yongsheng Chen; Real-Time Sensor Data Profile-Based Deep Learning Method Applied to Open Raceway Pond Microalgal Productivity Prediction, Environmental Science & Technology, 2023, 57, 17981 (共一）

(16) Yidan Gao#, Shifa Zhong#, Kai Zhang, Huichun Zhang; Abiotic reduction of organic and inorganic compounds by Fe(II)-associated reductants: Comprehensive datasets and machine learning modeling, Environmental Science & Technology, 2023, 57, 18026 (共一）

(15) Haiping Gao#; Shifa Zhong#; Raghav Dangayach; Yongsheng Chen; Understanding and Designing a High-Performance Ultrafiltration Membrane Using Machine Learning, Environmental Science & Technology, 2023, 57, 17831 （共一） 

2022年：

(14) Shifa Zhong; Yanping Zhang; Huichun Zhang; Machine Learning-Assisted QSAR Models on Contaminant Reactivity Toward Four Oxidants: Combining Small Data Sets and Knowledge Transfer, Environmental Science & Technology, 2022, 56: 681 

(13) Shifa Zhong; Dylan R Lambeth; Thomas K Igou; Yongsheng Chen; Enlarging Applicability Domain of Quantitative Structure–Activity Relationship Models through Uncertainty-Based Active Learning, ACS ES&T Engineering, 2022, 2(7): 1211-1220 （封面论文） 

(12) Liqing Yan#; Shifa Zhong#; Thomas Igou; Haiping Gao; Jing Li; Yongsheng Chen; Development of Machine Learning Models to Enhance Element-doped g-C3N4 Photocatalyst for Hydrogen Production through Splitting Water, International Journal of Hydrogen Energy, 2022, 47: 34075-34089 （共一）

2021年：

(11) Shifa Zhong; Kai Zhang; Majid Bagheri; Joel G Burken; April Gu; Baikun Li; Xingmao Ma; Babetta L Marrone; Zhiyong Jason Ren; Joshua Schrier; Wei Shi; Haoyue Tan; Tianbao Wang; Xu Wang; Bryan M Wong; Xusheng Xiao; Xiong Yu; Jun-Jie Zhu; Huichun Zhang; Machine Learning: New Ideas and Tools in Environmental Science and Engineering, Environmental Science & Technology, 2021, 55: 12741 (封面论文，ESI高被引, 2021 ES&T Best Paper Award)

(10) Haiping Gao#; Shifa Zhong#; Wenlong Zhang; Thomas Igou; Eli Berger; Elliot Reid; Yangying Zhao; Dylan Lambeth; Lan Gan; Moyosore A Afolabi; Zhaohui Tong; Guanghui Lan; Yongsheng Chen; Revolutionizing Membrane Design Using Machine Learning-Bayesian Optimization, Environmental Science & Technology, 2021, 56: 2572 （共一，封面论文, 2022 ES&T Best Paper Award） 

(9) Shifa Zhong; Kai Zhang; Dong Wang; Huichun Zhang; Shedding Light on “Black Box” Machine Learning Models for Predicting the Reactivity of HO radicals Toward Organic Compounds, Chemical Engineering Journal, 2021, 405: 126627 

(8) Shifa Zhong#; Jiajie Hu#; Xiong Yu; Huichun Zhang; Molecular Image-Convolutional Neural Network (CNN) Assisted QSAR Models for Predicting Contaminant Reactivity Toward OH radicals: Transfer learning, Data augmentation and Model interpretation, Chemical Engineering Journal, 2021, 408: 127998 （共一）

2020年：

(7) Shifa Zhong#; Jiajie Hu#; Xudong Fan; Xiong Yu; Huichun Zhang; A Deep Neural Network Combined with Molecular Fingerprints (DNN-MF) to Develop Predictive Models for Hydroxyl Radical Rate Constants of Water Contaminants, Journal of Hazardous Materials, 2020, 383: 121141 （共一）

(6) Shifa Zhong; Huichun Zhang; Mn(III)-Ligand Complexes as a Catalyst in Ligand-Assisted Oxidation of Substituted Phenols by Permanganate in Aqueous Solution, Journal of Hazardous Materials, 2020, 384: 121401 

2018-2019年：

(5) Shifa Zhong; Huichun Zhang; New insight into the reactivity of Mn(III) in bisulfite/permanganate for organic compounds oxidation: The catalytic role of bisulfite and oxygen, Water Research, 2019, 148: 198-207 

(4) Jianzhi Huang#; Shifa Zhong#; Yifan Dai; Chung-Chiun Liu; Huichun Zhang; Effect of MnO2 Phase Structure on the Oxidative Reactivity toward Contaminant Degradation, Environmental Science & Technology, 2018, 52: 11309 （共一）

2014-2015年：

(3) Shifa Zhong; Yuanyuan Sun; Hongchuan Xin; Chunpeng Yang; Lei Chen; Xuebing Li; NO oxidation over Ni–Co perovskite catalysts, Chemical Engineering Journal, 2015, 275: 351 

(2) Shifa Zhong; Lin Liang; Mengshuai Liu; Bo Liu; Jianmin Sun; DMF and mesoporous Zn/SBA-15 as synergistic catalysts for the cycloaddition of CO2 to propylene oxide, Journal of CO2 Utilization, 2015, 9: 58 

(1) Shifa Zhong; Lin Liang; Bo Liu; Jianmin Sun; ZnBr2/DMF as simple and highly active Lewis acid–base catalysts for the cycloaddition of CO2 to propylene oxide, Journal of CO2 Utilization, 2014, 6: 75