Jiayu Peng

Jiayu Peng is an Assistant Professor in the Department of Materials Design and Innovation at the University at Buffalo, affiliated with the Institute for Artificial Intelligence and Data Science and UB RENEW Institute. He holds a PhD in Materials Science and Engineering from MIT (2022) and a B.Sc. in Applied Physics from the University of Science and Technology of China (2017).

His research focuses on combining data science, machine learning, and materials physics to design materials for chemical transformations and energy technologies. Key areas include electrochemical interfaces, catalyst stability, and sustainable materials. His lab develops physics-informed machine learning methods to optimize materials thermodynamics and surface kinetics using atomistic simulations and experimental data.

Dr. Peng has been recognized with prestigious awards, including the Forbes 30 Under 30 Asia (2025), IUPAC Green Chemistry Award (2023), and ENFL Future Investigator (2023). His work bridges computational and experimental approaches, emphasizing interdisciplinary training for students in materials modeling, electrochemistry, and AI.

His recent publications highlight advancements in machine learning interatomic potentials, cation ordering in perovskites, and confined-water catalysis. He actively collaborates with experimentalists to integrate simulations and data-driven methods for accelerated materials discovery.