[1] Jie Su, Jiali Li, Na Guo, Xinnan Peng, Jun Yin, Jiahao Wang, Pin Lyu, Zhiyao Luo, Koen Mouthaan, Jishan Wu, Chun Zhang*, Xiaonan Wang* and Jiong Lu*; Intelligent synthesis of magnetic nanographenes via chemist-intuited atomic robotic probe, Nature Synthesis, 2024, 3, 466–476.
[2] Zheng, Guangtai, Shuyuan Zhang, Linghang Meng, Sui Zhang*, and Xiaonan Wang*. Machine Learning‐Guided Design and Synthesis of Eco‐Friendly Poly (ethylene oxide) Membranes for High‐Efficacy CO2/N2 Separation. Advanced Functional Materials, 2024, 34(51): 2410075.
[3] Xiaohu Ge; Jun Yin; Zhouhong Ren; Kelin Yan; Yundao Jing; Yueqiang Cao*; Nina Fei; Xi Liu*; Xiaonan Wang*; Xinggui Zhou; Liwei Chen; Weikang Yuan; Xuezhi Duan*; Atomic Design of Alkyne Semihydrogenation Catalysts via Active Learning, Journal of the American Chemical Society, 2024, 146(7): 4993-5004.
[4] Haoyu Yin, Muzi Xu, Zhiyao Luo, Xiaotian Bi, Jiali Li, Sui Zhang* and Xiaonan Wang*. (2024). Machine learning for membrane design and discovery. Green Energy & Environment, 2024, 9(1), 54-70.
[5] Yuan, Xiangzhou, Manu Suvarna, JY Lim, Javier Pérez-Ramírez, Xiaonan Wang* and Yong Sik Ok*. Active Learning-Based Guided Synthesis of Engineered Biochar for CO2 Capture. Environmental Science & Technology, 2024, 58(15), 6628-6636.
[6] Honghao Chen; Yingzhe Zheng; Jiali Li; Lanyu Li; Xiaonan Wang*; AI for Nanomaterials Development in Clean Energy and Carbon Capture, Utilization and Storage (CCUS), ACS Nano, 2023, 17(11): 9763-9792.
[7] Nung Siong Lai; Yi Shen Tew; Xialin Zhong; Jun Yin; Jiali Li; Binhang Yan; Xiaonan Wang*. Artificial Intelligence (AI) Workflow for Catalyst Design and Optimization, Industrial & Engineering Chemistry Research, 2023, 62(43): 17835-17848.
[8] Park, Musik, Zhiyuan Wang, Lanyu Li, and Xiaonan Wang*. Multi-objective building energy system optimization considering EV infrastructure. Applied Energy, 2023, 332, 120504.
[9] Tiankai Chen, Jiali Li, Pengfei Cai, Qiaofeng Yao, Zekun Ren, Yixin Zhu, Saif Khan, Jianping Xie*, Xiaonan Wang* ; Identification of chemical compositions from “featureless” optical absorption spectra: Machine learning predictions and experimental validations, Nano Research, 2023, 16: 4188-4196.
[10] Yin, Jun, Jiali Li, Iftekhar A. Karimi*, and Xiaonan Wang*. Generalized reactor neural ODE for dynamic reaction process modeling with physical interpretability. Chemical Engineering Journal, 2023, 452: 139487.
[11] Yang, Haitao, Jiali Li, Kai Zhuo Lim, Chuanji Pan, Tien Van Truong, ..., Xiaonan Wang* and Po-Yen Chen*. Automatic strain sensor design via active learning and data augmentation for soft machines. Nature Machine Intelligence, 2022, 4, no. 1: 84-94.
[12] Xu, Shidang, Xiaoli Liu, Pengfei Cai, Jiali Li, Xiaonan Wang*, and Bin Liu*. "Machine‐Learning‐Assisted Accurate Prediction of Molecular Optical Properties upon Aggregation." Advanced Science, 2022, 9, no. 2: 2101074.
[13] Jian Guan; Tan Huang; Wei Liu; Fan Feng; Susilo Japip; Jiali Li; Xiaonan Wang*; and Sui Zhang*. Design and prediction of metal organic framework-based mixed matrix membranes for CO2 capture via machine learning, Cell Reports Physical Science, 2022, 3: 100864
[14] Xiaonan Wang*, Jie Li, Yingzhe Zheng, and Jiali Li. Smart systems engineering contributing to an intelligent carbon-neutral future: opportunities, challenges, and prospects. Frontiers of Chemical Science and Engineering, 2022, 16, no. 6: 1023-1029.
[15] Xu, Shidang, Jiali Li, Pengfei Cai, Xiaoli Liu, Bin Liu*, and Xiaonan Wang*. Self-improving photosensitizer discovery system via Bayesian search with first-principle simulations. Journal of the American Chemical Society, 2021, 143, no. 47: 19769-19777.
[16] Yuan, Xiangzhou, Manu Suvarna, Sean Low, Pavani Dulanja Dissanayake, Ki Bong Lee, Jie Li, Xiaonan Wang*, and Yong Sik Ok*. "Applied Machine Learning for Prediction of CO2 Adsorption on Biomass Waste-Derived Porous Carbons." Environmental Science & Technology, 2021, 55, no. 17: 11925-11936.
[17] Suvarna, Manu, Ken Shaun Yap, Wentao Yang, Jun Li, Yen Ting Ng, and Xiaonan Wang*. "Cyber-physical production systems for data-driven, decentralized, and secure manufacturing—A perspective." Engineering 7, no. 9 (2021): 1212-1223. (cover article)
[18] Li, Yinan, Song Lan, Morten Ryberg, Javier Pérez-Ramírez*, and Xiaonan Wang*. "A quantitative roadmap for China towards carbon neutrality in 2060 using methanol and ammonia as energy carriers." iScience 24, no. 6 (2021): 102513.
[19] Li, Jiali, Mykola Telychko, Jun Yin, Yixin Zhu,..., Jiong Lu*, and Xiaonan Wang*. "Machine vision automated chiral molecule detection and classification in molecular imaging. Journal of the American Chemical Society, 2021, 143, no. 27: 10177-10188.
[20] Liu, Zuming, Mei Qi Lim, Markus Kraft, and Xiaonan Wang*. "Simultaneous design and operation optimization of renewable combined cooling heating and power systems." AIChE Journal, 2020, 66, no. 12: e17039.
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