[Colloquium] Marcus Schwarting Candidacy Exam/Oct 19, 2023

[Megan Woodward]

This is an announcement of Marcus Schwarting's Candidacy Exam.
===============================================
Candidate: Marcus Schwarting

Date: Thursday, October 19, 2023

Time:  9 am CST

Remote Location: https://uchicago.zoom.us/j/95318905220?pwd=T3R6TWtQSzNaYVo5NUpBVkQ1bkF6dz09

Location: JCL 390

Title: Multi-Fidelity Active Learning for Efficiently Solving Inverse Problems

Abstract: Inverse problems applied to chemistry and spectroscopy are especially important in analytical chemistry, where the primary objective is to identify the contents of a sample given a set of available measurements. Rotational spectroscopy is a powerful measurement technique that can present a great deal of molecular information, but remains underutilized due to computational limitations. We present our efforts to address the posedness of the inverse problem in rotational spectroscopy, a state-of-the-art approach for assessing the forward mapping from molecules to spectra, and a Bayesian framework for performing the inverse mapping from measured spectra to molecule identities. Finally, we propose a multi-fidelity active learning approach to improve the speed of molecule identification using rotational spectroscopy measurements, and show how the approach can be applied to other quantum mechanical calculations.

Advisors: Ian Foster

Committee Members: Ian Foster, Kyle Chard, Ben Blaiszik, and Juan De Pablo