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Mapping Simulated Two-Dimensional Spectra to Molecular Models Using Machine Learning

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journal contribution
posted on 05.08.2022, 21:00 authored by Kelsey A. Parker, Jonathan D. Schultz, Niven Singh, Michael R. Wasielewski, David N. Beratan
Two-dimensional (2D) spectroscopy encodes molecular properties and dynamics into expansive spectral data sets. Translating these data into meaningful chemical insights is challenging because of the many ways chemical properties can influence the spectra. To address the task of extracting chemical information from 2D spectroscopy, we study the capacity of simple feedforward neural networks (NNs) to map simulated 2D electronic spectra to underlying physical Hamiltonians. We examined hundreds of simulated 2D spectra corresponding to monomers and dimers with varied Franck–Condon active vibrations and monomer–monomer electronic couplings. We find the NNs are able to correctly characterize most Hamiltonian parameters in this study with an accuracy above 90%. Our results demonstrate that NNs can aid in interpreting 2D spectra, leading from spectroscopic features to underlying effective Hamiltonians.