Yangshuai Wang

Yangshuai Wang 王阳帅

Peng Tsu Ann Assistant Professor (Visiting Fellow)

Mathematics and AI for Materials Modeling

My research develops mathematical theory and computational methods for materials modeling, combining multiscale analysis, numerical methods, and machine learning. I study atomic interactions, crystalline defects, microstructure evolution, and functional responses, alongside broader questions in PDE approximation and scientific machine learning. I also explore the use of large language models and AI agents for scientific knowledge extraction, mathematical modeling, and scientific discovery.

Research Interests

1. Crystalline Defects and Multiscale Coupling

I study the interaction between localized crystalline defects and long-range elastic fields, developing multiscale methods that connect quantum, atomistic, and continuum descriptions. My work focuses on locality, consistency and stability of coupling methods, and adaptive computation guided by error estimates.

2. Machine Learning and Mathematical Theory of Atomistic Models

I develop machine-learned atomistic models and computational algorithms based on many-body representations, including the atomic cluster expansion. I investigate how approximation, generalization, stability, and uncertainty affect predictions of energies, forces, and material responses.

3. Scientific Machine Learning and Numerical Methods for PDEs

I develop random feature methods and learning-based PDE solvers through approximation theory and numerical discretization. My work exploits geometric and multiscale structure to improve accuracy, stability, and computational efficiency, including for high-dimensional problems.

4. Microstructure Evolution and Materials Dynamics

I study the evolution of interfaces, phases, and defects, and how microscopic interactions shape materials dynamics at larger scales. I develop numerical methods and data-driven evolution models for phase-field, geometric-flow, and stochastic systems, connecting structural changes with material responses.

5. Mathematical Modeling of Rare-Earth Functional Materials

I develop dynamical models of rare-earth functional materials, studying how energy transfer, nonlinear feedback, and spatial coupling give rise to their responses. My current focus is on rare-earth luminescence and photon avalanche, including the mechanisms underlying thresholds, strong nonlinearities, and response times.

Education

Ph.D in Computational Mathematics, 2016 – 2021 Shanghai Jiao Tong University. Supervised by Prof. Lei Zhang.

B.S in Mathematics and Applied Mathematics, 2012 – 2016 Sichuan University. Supervised by Prof. Hao Wang.

Experience

Peng Tsu Ann Assistant Professor, National University of Singapore — Jul 2024 – Present Mentored by Prof. Weizhu Bao.

Postdoc, University of British Columbia — Dec 2021 – Jul 2024 Supervised by Prof. Christoph Ortner.

Teaching

TermRoleCourseInstitution
2026 AutumnLecturerMA4230 — Matrix ComputationNUS
2025 AutumnLecturerMA4270 — Data Modeling and ComputationNUS
2025 AutumnLecturerMA4230 — Matrix ComputationNUS
2025 SpringLecturerMA5240 — Finite Element MethodNUS
2024 AutumnLecturerMA4230 — Matrix ComputationNUS

See all 6 →

Awards

YearAward
2026NeurIPS Top Reviewer
2020National Scholarship for Doctoral Students
2019Qiushi Postgraduates Scholarship
2015 – 2021Tanglixin Scholarship

Contact

yswang@nus.edu.sg

S17-05-16, 10 Lower Kent Ridge Road, National University of Singapore, Singapore 119076

Full CV (PDF) · Google Sites homepage · Google Scholar