Thiele Lectureship Seminar—"Machine learning in computational catalysis: from electronic structure theory to kinetic models"
Tuesday, October 7, 2025 11:00 AM – 12:00 PM
- Location
- DescriptionAndrew J. Medford
Associate Professor in the School of Chemical & Biomolecular Engineering at Georgia Institute of Technology
As a faculty member, his group’s research lies at the intersection of catalysis and surface science, computational chemistry, and machine learning, and he has received several research awards, including the NSF CAREER Award and the Early Career Award from the ACS CATL division.
2025 THIELE LECTURESHIP AWARDEE
Seminar Title: Machine learning in computational catalysis: from electronic structure theory to kinetic models
Abstract: Heterogeneous catalysis is an inherently multi-scale process that ultimately connects the behavior of electrons to the global-scale production of chemicals. Understanding how these processes interact is a never-ending challenge, but recent research has shown that application of machine learning and artificial intelligence models is a promising strategy for discovery of novel catalytic materials and advancing fundamental insight at the interface between chemistry and physics. This talk will present progress in the application of machine learning from opposite ends of the multi-scale spectrum. At the scale of electrons, the talk will introduce the use of machine learning approaches to establish a new paradigm of exchange-correlation functional design that uses "multipole features" to provide flexibility between the solid-state and molecular electronic environments that arise in solid-gas/liquid interfaces of heterogeneous catalysis. At the scale of reactors, the use of "kinetics informed neural networks" will be presented as a route to directly analyze large volumes of transient kinetic and spectroscopic data to extract rate parameters that can help elucidate intrinsic kinetics and reaction mechanisms. The talk will demonstrate how these fundamentally different approaches have complementary strengths and weaknesses, indicating that a combination of methods will ultimately be required to understand the complex multi-scale processes involved in heterogeneous catalysis.
Chemical and Biomolecular Engineering: Thiele Lecture Series - Websitehttps://events.nd.edu/events/2025/10/07/cbe-thiele-award-speaker-andrew-j-medford-ph-d/