Developing datasets and models for open-shell transition metal chemistry

Please join Yale Chemistry for a Silliman Seminar in theory chemistry with Prof. Heather J. Kulik, Lammot du Pont Professor of Chemical Engineering and Chemistry from MIT.

Abstract: Transition metal complex chemical space is both vast and incredibly diverse, owing to the unpaired d electrons in partially occupied orbitals in their central metals. I will describe our efforts to generate datasets that are unprecedented in their size and diversity in terms of both spin states sampled for synthetically accessible transition metal complexes as well as the number of exchange correlation functionals considered. In combination, these two aspects of the dataset allow us to interrogate sensitivity of large datasets to the source of underlying training data. I will describe how we have leveraged these datasets to develop active learning and recommender strategies to identify the best electronic structure method when navigating transition metal chemical space. I will additionally talk about toolkits we have developed to democratize deep learning model training across transition metal catalysis, including for the prediction of complex phenomena such as ligand hemilability. Time-permitting, I will talk about our efforts to leverage experimental data both in the context of meta-learning on experimental datasets as well as in terms of labeling structures with topic modeling and using these types of techniques to guide experimental realization of computationally-designed materials.

Bio: Professor Heather J. Kulik is the Lammot du Pont (1901) professor in the Departments of Chemical Engineering and Chemistry at MIT. She received her B.E. in Chemical Engineering from the Cooper Union in 2004 and her Ph.D. from the Department of Materials Science and Engineering at MIT in 2009. She completed postdoctoral training at Lawrence Livermore and Stanford, prior to joining MIT as a faculty member in November 2013. Her research has been recognized by an Office of Naval Research Young Investigator Award, DARPA Young Faculty Award and Director’s fellowship, NSF CAREER Award, a Sloan Fellowship in chemistry, an AIChE Computational and Molecular Simulation Engineering Forum Impact Award, a Hans Fischer Senior Fellowship from the Technical University of Munich, and a Presidential Early Career Award for Scientist and Engineers, among others. Since 2025, she has also been an associate editor of the Journal of the American Chemical Society.

Hosted by Prof. Tianyu Zhu.

Sponsored by the Mrs. Hepsa Ely Silliman Memorial Fund