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Research
Intelligent representations of matter for science-grounded AI, first-principles modeling, multiscale simulation, and useful materials discovery.
Open researchHow Matter Meets Intelligence
Xie Lab
We develop science-grounded AI and physical simulation frameworks that represent matter in forms human and artificial intelligence can reason with: structure, symmetry, thermodynamics, kinetics, uncertainty, and design feasibility.
Xie Lab studies how matter should be represented so that scientific intelligence can reason about mechanisms, explore design spaces, and steer the discovery and making of useful materials.
Start a collaborationOverview
A computational materials group built around representation
We combine materials physics, multiscale simulations, and science-grounded AI to build representations that make complex materials systems easier to understand, design and make.
02
Teaching
Courses and mentoring that connect physical reasoning, mathematical structure, and reproducible computational practice.
Open teaching03
People
Current students, alumni, undergraduate mentoring, and group photos from recent lab activities.
Meet the group04
Publications
Selected recent papers, code and data links, and the complete Google Scholar publication record.
View publicationsPublications
Publication record
The complete and most current publication list is maintained on Google Scholar.
Open publications page2026
Anharmonic Thermodynamics Redefines Metastability and Parent Phases in Ferroelectric HfO2
Yiheng Shen, Chang Liu, Wei Xie*, and Wei Ren*. The Journal of Physical Chemistry Letters, 17(12), 3492-3498.
DetailsJoin
Work on hard materials problems with AI and modern computation
Prospective graduate students, visiting students, and collaborators may contact the lab with a short research statement, CV, and representative work.
Email the labContact
Xie Lab at Shanghai University
Wei Xie
Materials Genome Institute
Shanghai University
Room 333, Building 7, 333 Nanchen Road
Baoshan District, Shanghai 200444, China
Materials Genome Institute
Shanghai University
Room 333, Building 7, 333 Nanchen Road
Baoshan District, Shanghai 200444, China
Profiles