We welcome enquiries from motivated students and researchers interested in developing computational methods and applying them to challenging materials problems. Our work spans atomistic data generation, equivariant machine learning, reactive interatomic potentials and realistic materials simulation.
Research Directions
- Data generation and sampling for transferable reactive models.
- Equivariant representations and efficient interatomic architectures.
- Molecular simulation, enhanced sampling and reaction kinetics.
- Generative methods and simulation-guided materials discovery.
PhD Enquiries
Prospective PhD applicants are welcome to discuss their research interests and fit with the group. Applicants from materials science, chemistry, physics, computer science and related disciplines are encouraged to get in touch. A strong interest in scientific research and a willingness to work across disciplines are particularly valuable.
Research Assistant and Postdoctoral Enquiries
Researchers with experience in atomistic simulation, scientific software, machine learning or theoretical chemistry are welcome to contact us about potential opportunities. Please describe the methods and scientific questions you would like to work on.
How to Contact Us
Please email Wenbo Xie at wenboxie@cityu.edu.hk with a brief introduction, your CV and a short description of your research interests. Relevant papers, code repositories or project examples can help us understand your experience.