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Medicine|November 7, 2023
Network pharmacology and molecular docking-based study on exploring the potential mechanism of Lycium barbarum L: In the treatment of atherosclerosisXinchen Qin, Zikai Xie, Xi Chen, et al.JACS Au|May 29, 2026
Autonomous Chemistry and Materials Innovation Driven by Scientific AgentsZikai Xie, Man Luo, Zixin Ye, et al.Chemical Science|January 5, 2024
Fine-tuning GPT-3 for machine learning electronic and functional properties of organic moleculesZikai Xie, Xenophon Evangelopoulos, Ömer H Omar, et al.Journal of the American Chemical Society|January 22, 2026
Optimizing toward Discovery: AI-Driven Exploration of Lewis Acid-Base Catalysts for PET GlycolysisYe Yu, Zikai Xie, Man Luo, et al.Journal of the American Chemical Society|October 30, 2025
Data-Driven Discovery of Polar Organic Cocrystals: Integration of Machine Learning and Automated ScreeningHuiyu Liu, Muyao Yu, Zikai Xie, et al.Nature Chemistry|November 2, 2025
Discovery of highly fluorescent covalent organic frameworks through AI-assisted iterative experiment-learning cyclesLiang Zhang, Jiahui Du, Zikai Xie, et al.Pageof 1