Prof. Hanyu GAO's Publications
Year: Show All | 2025 | 2024 | 2023 | 2022
Article
Deng, Puqing; Zhang, Yuanxuan; Xu, Lianjie; Lyu, Jinyu; Li, Linyan; Sun, Fei; Zhang, Wen-bin; Gao, Hanyu, "Computational discovery and systematic analysis of protein entangling motifs in nature: from algorithm to database", Chemical Science, v. 16, (20), May 2025, p. 8998-9009 (2025) 
Deng, Puqing; Xu, Lianjie; Wei, Ying; Sun, Fei; Li, Linyan; Zhang, Wen-Bin; Gao, Hanyu, "Deep Learning-Assisted Discovery of Protein Entangling Motifs", Biomacromolecules, v. 26, (3), March 2025, p. 1520-1529 (2025)
Wan, Hao; Fang, Yue; Hu, Min; Guo, Shuya; Sui, Zhiqiang; Huang, Xiaoshan; Liu, Zili; Zhao, Yue; Liang, Hong; Wu, Yufang; Gao, Hanyu; Qiao, Zhiwei, "Interpretable Machine-Learning and Big Data Mining to Predict the CO2 Separation in Polymer-MOF Mixed Matrix Membranes", Advanced Science, February 2025 (2025)
Xiao, Yangke; Zhu, Liqian; Gao, Hanyu; Wang, Qingyue; Wang, Wen-Jun; Li, Bo-Geng; Liu, Pingwei, "Synthesis of Cross-Linked Polyolefin Elastomers with High Performance Yet Good Reprocessability", Industrial and Engineering Chemistry Research, v. 64, (9), March 2025, p. 5080-5086 (2025)
Wang, Yiming; Fang, Yue; Zhou, Haifan; Gao, Hanyu, "A Machine Learning Model for Predicting the Propagation Rate Coefficient in Free-Radical Polymerization", Molecules, v. 29, (19), October 2024, article number 4694 (2024)
Ruan, Yixiang; Lu, Chenyin; Xu, Ning; He, Yuchen; Chen, Yixin; Zhang, Jian; Xuan, Jun; Pan, Jianzhang; Fang, Qun; Gao, Hanyu; Shen, Xiaodong; Ye, Ning; Zhang, Qiang; Mo, Yiming, "An automatic end-to-end chemical synthesis development platform powered by large language models", Nature Communications, v. 15, (1), December 2024, article number 10160 (2024)
Cai, Chengzhi; Li, Lifeng; Guan, Yafang; Huang, Xiaoshan; Ke, Shiqing; Wang, Wenfei; Li, Yu; Yang, Yujuan; Liang, Hong; Li, Shuhua; Wu, Yufang; Gao, Hanyu; Qiao, Zhiwei, "High-throughput computational screening and molecular fingerprint design of metal-organic framework adsorbents for separation of C3 components", Giant, v. 17, March 2024, article number 100223 (2024)
Chen, Yufan; Leung, Ching Ting; Sun, Jianwei; Huang, Yong; Chen, Hao; Gao, Hanyu, "MolNexTR: a generalized deep learning model for molecular image recognition", Journal of Cheminformatics, v. 16, (1), December 2024, article number 141 (2024)
Xu, Lianjie; Deng, Puqing; Gao, Hanyu; Zhang, Wen-Bin, "Systematic discovery and feature analysis of intertwined symmetric protein motifs for topology engineering", Giant, v. 17, March 2024, article number 100226 (2024)
Zhou, Haifan; Fang, Yue; Gao, Hanyu, "Using Active Learning for the Computational Design of Polymer Molecular Weight Distributions", ACS Engineering Au, v. 4, (2), April 2024, p. 231-240 (2024)
Liu, Xuan; Fang, Yue; Gao, Hanyu, "Effect of SiO<sub>2</sub> nano-interphase on the water absorption mechanism of natural fiber reinforced composites: A multi-scale study", Applied Surface Science, v. 637, November 2023, article number 157942 (2023)
Huang, Qiuhong; Yuan, Xueying; Li, Lifeng; Yan, Yaling; Yang, Xiao; Wang, Wei; Chen, Yu; Liang, Hong; Gao, Hanyu; Wu, Yufang; Qiao, Zhiwei, "Machine learning and molecular fingerprint screening of high-performance 2D/3D MOF membranes for Kr/Xe separation", Chemical Engineering Science, v. 280, October 2023, article number 119031 (2023)
Fang, Yue; Gao, Hanyu, "Scaling Acceleration Algorithm for Hybrid Kinetic Monte Carlo Simulation of Linear Radical Polymerization", Macromolecules, v. 56, (21), November 2023, p. 8484-8496 (2023)
Tamtaji, Mohsen; Gao, Hanyu; Hossain, Md Delowar; Galligan, Patrick Ryan; Wong, Hoi Lun; Liu, Zhenjing; Liu, Hongwei; Cai, Yuting; Goddard, William A.; Luo, Zhengtang, "Machine learning for design principles for single atom catalysts towards electrochemical reactions", Journal of Materials Chemistry A, v. 10, (29), June 2022, p. 15309-15331 (2022)
Book chapter
Gao, Hanyu, "Machine learning in reaction engineering", Artificial Intelligence in Manufacturing: Applications and Case Studies / edited by Masoud Soroush and Richard D Braatz. London, UK : Elsevier, 2024, p. 139-166, Ch. 5 (2024)
Conference paper
Yu, Yemin; Yuan, Luotian; Wei, Ying; Gao, Hanyu; Wu, Fei; Wang, Zhihua; Ye, Xinhai, "RetroOOD: Understanding Out-of-Distribution Generalization in Retrosynthesis Prediction", Proceedings of the AAAI Conference on Artificial Intelligence, v. 38, (1), March 2024, p. 374-382 (2024)
