English

Machine Learning of Two-Dimensional Spectroscopic Data

Chemical Physics 2019-01-17 v2

Abstract

Two-dimensional electronic spectroscopy has become one of the main experimental tools for analyzing the dynamics of excitonic energy transfer in large molecular complexes. Simplified theoretical models are usually employed to extract model parameters from the experimental spectral data. Here we show that computationally expensive but exact theoretical methods encoded into a neural network can be used to extract model parameters and infer structural information such as dipole orientation from two dimensional electronic spectra (2DES) or reversely, to produce 2DES from model parameters. We propose to use machine learning as a tool to predict unknown parameters in the models underlying recorded spectra and as a way to encode computationally expensive numerical methods into efficient prediction tools. We showcase the use of a trained neural network to efficiently compute disordered averaged spectra and demonstrate that disorder averaging has non-trivial effects for polarization controlled 2DES.

Keywords

Cite

@article{arxiv.1810.01124,
  title  = {Machine Learning of Two-Dimensional Spectroscopic Data},
  author = {Mirta Rodríguez and Tobias Kramer},
  journal= {arXiv preprint arXiv:1810.01124},
  year   = {2019}
}

Comments

10 pages, 5 figures, 5 tables. Code and trained networks are available as ancillary files

R2 v1 2026-06-23T04:25:32.195Z