Professor De-en Jiang

Professor De-en Jiang
Department of Chemical and Biomolecular Engineering
Department of Chemistry
Vanderbilt University

Machine Learning in Chemistry: From Structure Prediction to Ion Dynamics

What to learn and what to predict are central questions facing chemists as we seek to leverage recent advances in machine learning for our research. In this talk, I will discuss how my group addresses these questions in the area of computational materials chemistry, with a focus on nanocatalysis and energy storage. Through two case studies, I will illustrate the power of machine learning: first, how deep neural networks can locate hydrides in copper– hydride nanoclusters in lieu of neutron scattering to solve their total structures, which allows us to establish the structure-activity-selectivity relationships in their unique capabilities in reduction reactions such as CO2 reduction; and second, how machine learning interatomic potentials or force fields enable us to probe superionic Li transport in amorphous materials and to predict new solid electrolytes for solid-state Li batteries. Across these two examples, you will see the close interplay of experiment, density functional theory, and machine learning. I argue, and hope to convince you, that this trinity will shape the next decade of predictive modeling in chemistry.

De-en Jiang

De-en Jiang holds the H. Eugene McBrayer Chair in Chemical Engineering in the Department of Chemical and Biomolecular Engineering at Vanderbilt University as well as a courtesy appoint in the Department of Chemistry. He earned his B.S. and M.S. degrees in Chemistry from Peking University and a Ph.D. in Chemistry in 2005 from UCLA. Following his graduate studies, he worked at Oak Ridge National Laboratory, first as a postdoctoral researcher and in 2006 as a staff scientist. In 2014, he joined the University of California, Riverside (UCR), where he served as a Professor of Chemistry and a cooperating faculty member in both Chemical & Environmental Engineering and Materials Science and Engineering. In July 2022, he transitioned to Vanderbilt University. Dr. Jiang’s research centers on computational materials and chemistry, with a focus on applications in energy and the environment. His contributions to the field have been recognized with honors including the DOE Early Career Award and the Presidential Early Career Award for Scientists and Engineers (PECASE). He is also a Fellow of the American Association for the Advancement of Science (AAAS). Dr. Jiang’s scholarly influence is reflected in his recognition as a Clarivate Highly Cited Researcher in both 2023 and 2024. In addition to his research achievements, he is the Chair-Elect of the ACS Division of Industrial & Engineering Chemistry and serves as a Senior Editor for The Journal of Physical Chemistry.

Host: Professor Gwendolyn Bailey