EXTENDED ABSTRACT: This presentation introduces the emerging field of Digital Materials, emphasizing a digital platform-driven closed-loop framework for accelerating materials research through artificial intelligence (AI) integration. Led by Prof. Hao Li’s team at WPI-AIMR, Tohoku University, the work demonstrates how large-scale databases, predictive modeling, advanced materials theory, and automated experimentation converge to create a new research paradigm. Core developments include:
1. Digital Materials Platform (DigMat) and its subplatforms, DigCat 4.0, DigBat, and DigHyd— the world’s first comprehensive large-scale energy materials database and AI platform.
2. Integration of advanced theories to simplify and optimize materials design, focusing on catalysis, batteries, and hydrogen storage.
3. Development of scalable computational methods, cloud-based platforms, and AI-driven algorithms for rapid materials simulation and prediction.
The presentation highlights how Digital Materials enable predictive insights across electrocatalysis, thermocatalysis, solid-state batteries, and hydrogen storage. It also presents progress toward building a global automated synthesis network, creating a truly closed-loop, data-driven ecosystem for next-generation materials discovery.
Keywords：Digital Materials; DigCat 4.0; Materials Discovery; Global Automated Synthesis Network.
Prof. Hao Li is a Distinguished Professor at the Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, a title representing the highest academic honor in Japan. He is the only Chinese scholar to receive this distinction and the youngest tenured Full Professor in Japan universities’ history.
Prof. Hao Li leads the “Digital Materials Lab (DigMat).” He specializes in the intersection of AI and materials design, achieving contributions in catalytic and materials theory, machine learning algorithm development, and the design of high-performance materials for sustainable society. He has spearheaded the development of several globally influential digital platforms, including:
1) Digital Catalysis Platform (DigCat 4.0): The world’s first large-scale experimental catalysis database and AI platform, integrating nearly one million experimental and theoretical materials data entries, widely utilized by materials scientists worldwide.
2) Digital Battery Platform (DigBat): The digital & AI platform supporting the design of high-performance electrolytes and electrodes.
3) Digital Hydrogen Platform (DigHyd): The digital & AI platform facilitating the development of advanced hydrogen storage and fuel cell technologies.
To date, Prof. Li has published over 280 papers in top-tier journals such as Nature Catalysis, Nature Sustainbility, Nature Communications, JACS, Angewandte Chemie, PNAS, Energy & Environmental Science, and Advanced Materials. His research has laid the foundation for the industrial application of AI in materials science. He has delivered over 100 invited talks at leading universities and international conferences.