Wenbo Xie outdoors beside a turquoise architectural sculpture.

Principal investigator

Wenbo Xie

Assistant Professor

Department of Materials Science and Engineering, City University of Hong Kong

wenboxie@cityu.edu.hk

Biography

Wenbo Xie is an Assistant Professor in the Department of Materials Science and Engineering at City University of Hong Kong. He received his PhD in Chemistry from Queen’s University Belfast in 2023 under the supervision of Prof. Peijun Hu and his BS in Chemistry from the University of Georgia in 2014. Before joining CityU in July 2026, he was a Research Assistant Professor at ShanghaiTech University. His research brings together atomistic data generation, equivariant machine learning and computational chemistry to understand the behavior of materials and heterogeneous catalysts.

Research Interests

  • Data-centric AI for materials modeling.
  • Next-generation machine-learning interatomic potentials.
  • Realistic materials simulation under operating conditions.
  • AI-driven materials discovery.

Appointments

  • July 2026–present: Assistant Professor, Department of Materials Science and Engineering, City University of Hong Kong.
  • July 2023–July 2026: Research Assistant Professor, School of Physical Science and Technology, ShanghaiTech University.
  • 2014–2015: Research Assistant, Dalian Institute of Chemical Physics; research with Prof. Zhigang Sun.

Education

  • 2019–2023: PhD in Chemistry, Queen’s University Belfast. Advisor: Prof. Peijun Hu.
  • 2010–2014: BS in Chemistry, University of Georgia.
  • 2012–2013: Exchange Student, Keble College, University of Oxford.

Research with us.

Interested in materials, theoretical chemistry or machine learning? We welcome research enquiries from curious students and researchers.

Research opportunities