Digital Materials Ecosystem: A Digital Platform Driven Closed-Loop Framework for AI+Materials

Jiayu Peng is an Assistant Professor of Materials Design and Innovation at the University at Buffalo, The State University of New York. He obtained his Ph.D. in Materials Science and Engineering from the Massachusetts Institute of Technology (MIT) in 2022, and subsequently served as a Postdoctoral Associate in the same department at MIT until 2024. His research group aims to combine data science and machine learning with materials physics and surface chemistry to understand and design materials for chemical transformation and energy technologies. He has been recognized with a Graduate Student Award from the Materials Research Society, the ENFL Future Investigator Spotlight from the Division of Energy and Fuels of the American Chemical Society, the IUPAC-Zhejiang NHU International Award for Advancements in Green Chemistry for Young Chemists from the International Union of Pure and Applied Chemistry, and the Healthcare & Science List of Forbes 30 Under 30 Asia.

Prof. Yaqiong Su is a Professor and PhD supervisor at the School of Chemistry, Xi’an Jiaotong University. He has over 10 years of research experience in theoretical and computational chemistry, heterogeneous catalysis, and electrochemistry, focusing on multiscale simulations of complex heterogeneous interfaces. His research focuses on dynamic interfacial reconstruction and catalytic performance, including constant-potential electrochemical simulations and the regulation of catalytic activity and selectivity by interfacial microenvironments. Prof. Su has published 300+ papers, including 160+ as first or corresponding author, in journals such as Science, PNAS, JACS, Angew. Chem. Int. Ed., and Nature Communications. His publications have received 16,000+ citations, with an H-index of 67. He currently serves on the editorial boards of several international journals, including AI Agent.

Prof. Hao Li is a Distinguished Professor at the Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Japan. He is one of the youngest tenured Full Professors in Japan’s history. He received his Ph.D. from The University of Texas at Austin and conducted postdoc research at the Technical University of Denmark. His research focuses on AI-driven materials discovery, catalysis, solid-state batteries, and hydrogen storage materials. He has developed a series of digital materials platforms, including DigCat, DigBat, and DigHyd, integrating large-scale materials databases, machine learning, physics-based modeling, AI agents, and automated high-throughput experimentation. His work aims to establish closed-loop research frameworks that connect scientific literature, theoretical calculations, materials design, automated synthesis and characterization, and experimental validation, thereby accelerating the discovery and optimization of functional materials for sustainable energy and chemical technologies. Since 2014, he has published >380 peer-reviewed papers in leading journals such as Nature series journals., JACS, PNAS, Angew Chem.