EXTENDED ABSTRACT: The integration of Artificial Intelligence (AI) with scientific research presents new opportunities to address the challenges of long development cycles and high costs associated with traditional energy, chemical engineering, and new material research. However, the AI methods suitable for materials research also demand new capabilities from algorithm and models, such as interpretability, general applicability, and multi-scale integration. This talk will introduce our smart systems engineering approaches, combining multi-scale modeling and learning in materials technologies and process engineering for sustainability. Our research highlights the transformative potential of integrating theoretical calculations, deep learning models, and active learning strategies for designing high-performance catalysts and functional materials, aiming toward a sustainable future and aligning with net-zero goals. We also developed various foundation models and tools to enhance both computational and experimental approaches to catalyst design, marking a significant step toward pre-trained models for catalyst discovery and process optimization. The talk will conclude by presenting the latest research progress on large-scale AI foundation models in the field, along with an analysis of their future potential.
Keywords: Materials Design; AI; Low-carbon Catalysis; Foundation Models
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Dr. Xiaonan Wang is a tenured associate professor and team lead in the Department of Chemical Engineering at Tsinghua University. She received B.Eng. from Tsinghua University in 2011 and PhD from University of California, Davis in 2015. After working as a postdoctoral research associate at Imperial College London, she joined the National University of Singapore (NUS) as an assistant professor since 2017 and later became an adjunct associate professor. She is leading a Smart Systems Engineering research group at NUS and Tsinghua as PI and led the AI Accelerated Materials Development programs in Singapore and China. She has published more than 170 peer-reviewed papers and 3 book chapters, with > 9300 citations and H index 57. She is an associate editor/editorial board member of 10 SCI journals e.g., Applied Energy, Advanced Intelligent Systems. She was recognized as a World’s Top 2% Scientists, Highly Cited Researcher, Cell Press Women Scientist, ACS Sustainable Chemistry and Engineering
Lectureship, 50 Women in Tech by Forbes China, AIChE-SLS Outstanding Young Principal Investigator, IChemE Global Awards Young Researcher finalist and selected for Royal Society International Exchanges Award, as well several best paper and emerging investigator awards.