Personal profile
Author IDs
ORCID iD: 0000-0003-1965-2298
Scopus Author ID: 57202985769
Google Scholar Profile: 1E2JRZwAAAAJ
Impact
Qualifications (Brief)
BSc (University of Twente), PhD (Max Planck Institute for Sustainable Materials)
Biography
Prof. Ye WEI has joined City University of Hong Kong as an Assistant Professor under Presidential Assistant Professors Scheme in the Department of Data Science in January 2025. He earned his Bachelor's degree from the University of Twente in the Netherlands and his PhD from the Max Planck Institute for Sustainable Materials and Intelligent Systems in Germany from 2018 to 2021. Prof. WEI was a postdoctoral scholar at the Institute of Interdisciplinary Information Science at Tsinghua University from 2021 to 2023. He then continued his postdoctoral research at the School of Bioengineering at EPFL from 2023 to 2024, where he focused on developing data-driven tools for biological applications.
Prof. WEI's research centers on designing data-driven methodologies to derive optimal solutions from limited datasets. His work addresses high-dimensional, nonlinear challenges in complex real-world systems, with a particular emphasis on applications such as materials discovery and therapeutic antibody design. His research has been featured in prestigious journals, including Science and Nature Communications, and has received wide media coverage in outlets such as MIT Technology Review and Chemistry World.
Research Interests/Areas
Applied and Computational Mathematics, Rare Event, Stochastic Modelling and Simulation, Energy Landscape, Machine Learning
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
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SDG 7 Affordable and Clean Energy
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SDG 9 Industry, Innovation, and Infrastructure
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Collaborations from the last five years
Research output
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Machine learning enhanced atom probe tomography analysis
Li, Y., Wei, Y., Saxena, A., Kühbach, M., Freysoldt, C. & Gault, B., Feb 2026, In: Progress in Materials Science. 156, 23 p., 101561.Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Open AccessFile4 Link opens in a new tab Citations (Scopus)5 Downloads (CityUHK Scholars) -
Sustainable Materials Design With Multi-Modal Artificial Intelligence
Xu, T., Wei, T., Ge, Y., Peng, B., Li, Y., Wang, M., Wen, P., Yang, C. & Wei, Y., 15 Apr 2026, (Online published) In: Advanced Science. 36 p., e24273.Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
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Deep active optimization for complex systems
Wei, Y. (Co-first Author), Peng, B. (Co-first Author), Xie, R. (Co-first Author), Chen, Y. (Co-first Author), Qin, Y. (Co-first Author), Wen, P. (Co-first Author), Bauer, S. (Co-first Author), Tung, P.-Y. (Co-first Author) & Raabe, D., Sept 2025, In: Nature Computational Science. 5, 9, p. 801-812Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Open AccessFile7 Downloads (CityUHK Scholars) -
Highly Efficient Discovery of 3D Mechanical Metamaterials via Monte Carlo Tree Search
Liu, J., Peng, B., Xu, W., Wei, Y. & Wen, P., 11 Dec 2025, In: Advanced Science. 12, 46, 12 p., e13771.Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Open AccessFile1 Link opens in a new tab Citation (Scopus)1 Downloads (CityUHK Scholars) -
Iterative Substructure Extraction for Molecular Relational Learning with Interactive Graph Information Bottleneck
Zhang, S. (Co-first Author), Fang, J. (Co-first Author), Li, X., Xiang, H., Xia, J., Wei, Y., Du, W. & Wang, Y., 26 Apr 2025, The Thirteenth International Conference on Learning Representations. International Conference on Learning Representations, ICLR, 29 p.Research output: Chapters, Conference Papers, Creative and Literary Works › RGC 32 - Refereed conference paper (with host publication) › peer-review
Open Access4 Link opens in a new tab Citations (Scopus)
Supervised Students
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Miss Wenjun GAO, 高文君
- Department of Data Science - P/T Senior Research Assistant
Person: Doctor of Philosophy (Student), P/T Senior Research Assistant
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Miss Liu YANG, 楊柳
- Department of Data Science - P/T Research Assistant
Person: P/T Research Assistant, Doctor of Philosophy (Student)