About the PI

Prof Shyue Ping Ong is the Provost's Chair Professor in Materials Science and Engineering at the National University of Singapore. He is widely recognized as one of the pioneers of foundation potentials, i.e., machine learning models with comprehensive coverage of the periodic table, with broad applications in materials discovery and design. Prof Ong is also the founder and lead developer of pymatgen, one of the most popular open-source libraries for materials analysis, and a core contributor to the Materials Project, a public platform that provides computed properties of tens of thousands of inorganic compounds. He has authored more than 150 peer-reviewed articles and has been recognized as a Clarivate Highly Cited Researcher since 2021. He was also a recipient of the prestigious US Department of Energy Early Career Research Program and the Office of Naval Research Young Investigator Program awards.

Experience

2026 -

Provost's Chair Professor

Materials Science and Engineering

National University of Singapore

2021 - 2025

2017 - 2021

2013 - 2017

Professor

Associate Professor

Assistant Professor

Aiiso Yufeng Li Department of Chemical and Nano Engineering

University of California San Diego

Education

2006-2011

Doctor of Philosophy

Materials Science and Engineering

Masschusetts Institute of Technology

1995-1999

Master of Engineering

Bachelor of Engineering

Major: Electrical and Information Science

First Class Honours

Awards: Institute of Civil Engineers' Baker Prize

Team Members

Ruiqi Chen

Research Fellow

Ruiqi obtained her PhD in Chemistry, Mineralogy and Geology through a joint program between Centrale Lille (France) and St Petersburg University (Russia), and earned her BSc and MSc from St Petersburg University. Previously, she researched the characterization and synthesis of mineral-inspired materials for energy applications. Ruiqi conducts research on AI for materials development, including automated experimental capabilities and generative AI–driven material generation and design. In her spare time, Ruiqi enjoys badminton.

Keith Phuthi

Postdoctoral Associate (UCSD)

Keith Phuthi has been a postdoc in the lab since 2024. He obtained his PhD and Masters in Mechanical Engineering from the University of Michigan and Carnegie Mellon University respectively and BS in physics from MIT. He focuses on the application of atomistic simulation and machine learning to problems in energy storage and materials science.

Zihan Yu

Graduate Student (UCSD)

Zihan Yu is a fourth-year PhD student in this research group. He earned his master's degree from the University of Pennsylvania and his bachelor's degree from Lehigh University. His research focuses on developing solid-state materials that can safely and efficiently conduct ions in next-generation batteries. He also applies machine learning interatomic potentials to enable large-scale atomistic simulations that bridge the gap between first-principles accuracy and computational efficiency. By combining materials science and artificial intelligence, his work aims to accelerate the discovery and optimization of advanced battery materials.

Longyun Shen

Research Fellow

Longyun received his PhD degree from the Hong Kong University of Science and Technology (HKUST) in August 2025. His research integrates density functional theory calculations, AI-assisted property prediction, experimental studies, and advanced characterization techniques to investigate ion transport mechanisms in solid electrolytes and interfacial stability at electrolyte–electrode interfaces. He is especially interested in integrating data-driven approaches with first-principles simulations to address challenges in complex crystalline and amorphous solid electrolyte systems. His work aims to bridge theory and experiment, accelerating the rational design of high-performance solid-state battery materials.

Sojung Koo

Graduate Student (UCSD)

Sojung is PhD student in Chemical engineering at UCSD, joined Prof. Ong’s group in 2023. She received MS in Mechanical engineering and BS in Chemical engineering at KyungHee University. Her current research focuses on complex interface system design and ion-transport mechanism study for all-solid-state batteries. Leveraging a thorough understanding of atomistic simulation, she is interested in exploring undiscovered inorganic material properties through foundation potentials and data-driven approaches. Her ultimate goal is to develop more intuitive frameworks for understanding materials and broaden the influence of computational research within the materials science field.

Runze Liu

Graduate Student (UCSD)

Runze Liu is a PhD student at the University of California, San Diego. His research focuses on large-scale atomistic simulations and machine learning interatomic potentials for predicting materials properties across diverse chemical spaces. Specifically, he contributes to the development of foundational datasets and software infrastructure for universal machine learning potentials, enabling more accurate and efficient prediction of mechanical, thermodynamic, and transport properties. Runze has extensive experience in density functional theory, molecular dynamics, and workflow automation on high-performance computing platforms, and works closely with computational and experimental collaborators to accelerate materials design.

Atul Thakur

Postdoctoral Associate (UCSD)

Atul is a postdoctoral researcher in computational materials science, working on the development and application of machine learning and generative AI methods for science. His research focuses on data-driven modeling and simulation to understand, predict, and design advanced materials. Outside of research, he enjoys playing badminton, reading, and learning new things - especially those that make GPUs go brrr...!!!

Ting Wang

Graduate Student (UCSD)

Ting is a PhD student at UC San Diego in Prof. Shyue Ping Ong’s group. She received her M.S. from Columbia University and her B.S. from Lehigh University. Her work applies atomistic simulations and data-driven modeling to study materials for all-solid-state batteries, focusing on how defects, dopants, and structural disorder influence lithium-ion transport and interfacial stability. She is mainly working on improving the rate capability of cathode coating materials and investigating interfacial phenomena in all-solid-state batteries.

Integrity

We practice integrity in all forms. We are honest and fair to fellow group members and collaborators. We have a zero-tolerance policy towards plagiarism and falsification of results.

Excellence

We strive for excellence in everything that we do. We stand by the quality of our science. We aim to develop scientists with great analytical, technical and communication skills.

Teamwork

We believe great teamwork is the key to great science. We share and discuss ideas freely. We strive to build great collaborations, both within and outside of the group. We contribute actively to the materials science community.