Computational optimal transport for molecular spectra: The fully continuous case

Seifert, Nathan A.; Prozument, Kirill; Davis, Michael J.

doi:10.1063/5.0166469

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Computational optimal transport for molecular spectra: The fully continuous case

Seifert, Nathan A.·Prozument, Kirill·Davis, Michael J.

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Abstract

Computational optimal transport is used to analyze the difference between pairs of continuous molecular spectra. It is demonstrated that transport distances which are derived from this approach may be a more appropriate measure of the difference between two continuous spectra than more familiar measures of distance under many common circumstances. Associated with the transport distances is the transport map which provides a detailed analysis of the difference between two molecular spectra and is a key component of our study of quantitative differences between two continuous spectra. The use of optimal transport for comparing molecular spectra is developed in detail here with a set of model spectra, so that the discussion is self-contained. The difference between the transport distance and more common definitions of distance is elucidated for some well-chosen examples and it is shown where transport distances may be very useful alternatives to standard definitions of distance. The transport distance between a theoretical and experimental electronic absorption spectrum for SO 2 is studied and it is shown how the theoretical spectrum can be modified to fit the experimental spectrum better adjusting the theoretical band origin and the resolution of the theoretical spectrum. In conclusion, this analysis includes the calculation of transport maps between the theoretical and experimental spectra suggesting future applications of the methodology.

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74 ATOMIC AND MOLECULAR PHYSICS Absorption spectroscopy Artificial intelligence Atomic and molecular spectra Comparators Convex function Data science Machine learning Metric geometry Molecular Spectroscopy Non Euclidean geometry

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Seifert, Nathan A., Prozument, Kirill, Davis, Michael J.. 2023-10-25. Computational optimal transport for molecular spectra: The fully continuous case. https://doi.org/10.1063/5.0166469

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