Gaussian Process Regression for Absorption Spectra Analysis of Molecular Dimers
Farhad Taher-Ghahramani,
Fulu Zheng,
Alexander Eisfeld
Abstract:A common task is the determination of system parameters from spectroscopy, where one compares the experimental spectrum with calculated spectra, that depend on the desired parameters.Here we discuss an approach based on a machine learning technique, where the parameters for the numerical calculations are chosen from Gaussian Process Regression (GPR). This approach does not only quickly converge to an optimal parameter set, but in addition provides information about the complete parameter space, which allows fo… Show more
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