I am an AI in Science Fellow (Schmidt Sciences funded) based at Imperial College London in the Materials Design Group. My research focuses on computational modelling of solar energy materials with the aid of implementing artificial intelligence techniques.

I have a strong interdisciplinary background in chemistry, materials, and machine learning. I work on energy materials including their defect properties, growth conditions, and recombination-limited photovoltaic properties. I have published 40+ peer-reviewed papers in high-profile journals including Nature Communications, Chemical Science, Advanced Functional Materials, Energy Storage Materials, Nano Letters and I also develop computational packages on GitHub for materials simulation.

Education

• Ph.D. in Physical Chemistry, Peking University, China (2012-2017)
• Visiting Ph.D. Student, Research Laboratory of Electronics, MIT, USA (2016)
• B.S. in Chemistry, Shandong University, China (2008-2012)

Research Interests

My research combines first-principles calculations and machine learning to accelerate the discovery and understanding of energy materials:

• Perovskite Solar Cells: Investigating polytypism, defect distributions, and phase stability in halide and chalcogenide perovskites
• Machine Learning for Materials: High-throughput screening, generative models, and foundation models for materials discovery
• 2D Materials: Electronic properties, carrier transport, and strain effects in graphene and related materials
• AI for Science: Large language models for materials science, interpretability of ML models

Software

• PlatonicRep: Platonic representation analysis of ML interatomic potentials
• NH3SOFC: Ammonia solid oxide fuel cell simulation toolkit
• Polytype: Perovskite polytypes predictions
• ChalcogenideGrowth: Chalcogenide perovskite growth modelling

Selected Awards

• AI for Science Postdoctoral Fellowship, Imperial College London (2023)
• ICAMD2021 Young Researcher Award & Best Oral Presentation Prize (2021)
• HORIBA Scientific Scholarship, Peking University (2014)