Lisa Je

Credentials: B. A. Vassar College, B. E. Dartmouth College, M. S. University of Wisconsin-Madison

Position title: Graduate Student


Phone: she/her/hers

Room 3111A, 1415 Engineering Drive, Madison, WI 53706



Lisa Je grew up in New York City. She received dual Bachelor degrees from both Vassar College and Dartmouth College in 2018, 2019. Lisa completed her Master’s in August 2021 with the Mavrikakis group on catalysis. Lisa joined the Van Lehn group in Fall 2021, co-advised with the Zavala group. When Lisa is not doing research, she likes hiking, running with her dog, and trying new sports like axe throwing.


With support from the National Science Foundation Graduate Research Fellowship (NSF GRF), I am interested in guiding experimentalists by using computational approaches to minimize the number of resources and time required for material design. My research is focused on combining classical molecular dynamic simulations and emerging machine learning techniques. For example, I apply molecular dynamics to obtain physical properties of polymers and solvents. Next, I use machine learning techniques to develop predictive models that screen and identify solvent compositions that correspond to theoretical and experimental data. This research is fundamental to developing high-throughput screening methods using molecular simulations and machine learning to identify optimal solvent compositions for biomass derivatives in upcycling waste processes (recycling).


4. X. Wang, A. C. Covian, L. Je, S. Fu, H. Li, J. Piao, and J.Liu, “GeSn on Insulators (GeSnOI) Toward Mid-infrared Integrated Photonics.Frontiers in Physics, 2019, 7, 134. [Link]

3. G. L. Diehl III, L. Je, and J. M. Tanski, “Crystallographic and spectroscopic characterization of 4-nitro-2-(trifluoromethyl)benzoic acid and 4-nitro-3-(trifuoromethyl)benzoic acid.” Acta Crystallographica Crystallographic Communications, 2019, E75, 524. [Link]

2. K. M. Thayer and L. Je, “p53 tumor suppressor protein mutants R175H, G245S, R249S and R282W: structural prediction and analysis of full length proteins.” MOJ Proteomics Bioinformatics, 2018, 7, 217. [Link]

1. L. Je, S. L. Belli, and C. J. Smart, “The Analysis of Prussian Blue Bonding on Electrochemically Functionalized Carbon Nanotubes.” Electrochemical Society Transactions 2016, 72, 23. [Link]