Laura Gagliardi (UChicago): Schmidt AI in Science Speaker Series

Organized by the University of Chicago’s Eric and Wendy Schmidt AI in Science Fellowship Program.

Agenda
4:00pm – 4:45pm:  Presentation
4:45pm – 5:00pm:  Q&A
5:00pm – 5:30pm: Reception

Meeting location
William Eckhardt Research Center. Room 401
5640 S Ellis Avenue, Chicago, IL 60637
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Title: Electronic Structure Methods and Machine Learning for Reactivity and Excited States

Abstract: Multireference electronic structure methods are essential for accurately describing systems with strong multiconfigurational character, but their high computational cost limits practical applications. In this lecture I will discuss how we extended their applicability to the modeling of reactive dynamics, by developing machine learning potentials (MLPs) trained on multireference electronic structure data. A major challenge in this context is the sensitivity of multireference results to the choice of active space across varying molecular geometries. We addressed this issue through the introduction of the weighted active space protocol (WASP), a systematic approach for assigning consistent active spaces across ensembles of nuclear configurations. [1] This approach was demonstrated on TiC⁺-catalyzed methane C–H activation, a reaction that poses significant challenges for conventional density functional theory due to its strong multireference character. I will also present some recent efforts on a deep learning model, the Cartesian Equivariant Orbital Network (CEONET), that improves how molecular orbitals are represented and analyzed in machine learning frameworks [2]. Together, these developments provide a pathway toward accurate and efficient modeling of reactive and excited-state processes that lie beyond the reach of traditional electronic structure methods.

[1] A. Seal, S. Perego, M. R. Hennefarth, U. Raucci, L. Bonati, A. L. Ferguson, M. Parrinello, and L. Gagliardi, Weighted Active Space Protocol for Multireference Machine-Learned Potentials, PNAS, 2025, 122, e2513693122. DOI: 10.1073/pnas.2513693122

[2] D. King, D. Grzenda, R. Zhu, N. Hudson, I. Foster, B. Cheng, and L. Gagliardi, Cartesian Equivariant Representations for Learning and Understanding Molecular Orbitals, PNAS, 2025, 122, e2510235122. DOI: 10.1073/pnas.2510235122

Bio: Laura Gagliardi is the Richard and Kathy Leventhal Professor in the Department of Chemistry, with joint appointments in the Pritzker School of Molecular Engineering and the James Franck Institute. She also directs the Catalyst Design for Decarbonization Center (CD4DC), an Energy Frontier Research Center funded by the United States Department of Energy.

Prof. Gagliardi became an assistant professor at the University of Palermo in 2002. In 2005, she became associate professor at the University of Geneva in Switzerland. She joined the University of Minnesota as a professor of chemistry in 2009, was appointed as Distinguished McKnight University Professor in 2014, and was awarded a McKnight Presidential Endowed Chair in 2018. She served as the director of the DOE-funded Energy Frontier Research Center called Inorganometallic Catalyst Design Center from 2014 to 2022. She also previously served as the director of the Chicago Center for Theoretical Chemistry.

Gagliardi has received the Pauling Medal Award, the Peter Debye Award in Physical Chemistry of the American Chemical Society, the Award in Theoretical Chemistry from the Physical Chemistry Division of the American Chemical Society, the Humboldt Research Award, and the Bourke Award of the Royal Society of Chemistry, and the Faraday Lectureship Prize of the Royal Society of Chemistry, among others.

She is a fellow of the National Academy of Sciences, American Academy of Arts and Sciences, the American Physical Society, and the Royal Society of Chemistry. She is a member of the German National Academy of Sciences Leopoldina, Academia Europaea, the International Academy of Quantum Molecular Science, and the World Association of Theoretical and Computational Chemists. She is an associate editor of the Journal of Chemical Theory and Computation, which is the leading theoretical chemistry journal in the world.