Predicting optical spectra for optoelectronic polymers using coarse-grained models and recurrent neural networks

Proceedings of the National Academy of Sciences of the United States of America
Lena SiminePeter J Rossky

Abstract

Coarse-grained modeling of conjugated polymers has become an increasingly popular route to investigate the physics of organic optoelectronic materials. While ultraviolet (UV)-vis spectroscopy remains one of the key experimental methods for the interrogation of these materials, a rigorous bridge between simulated coarse-grained structures and spectroscopy has not been established. Here, we address this challenge by developing a method that can predict spectra of conjugated polymers directly from coarse-grained representations while avoiding repetitive procedures such as ad hoc back-mapping from coarse-grained to atomistic representations followed by spectral computation using quantum chemistry. Our approach is based on a generative deep-learning model: the long-short-term memory recurrent neural network (LSTM-RNN). The latter is suggested by the apparent similarity between natural languages and the mathematical structure of perturbative expansions of, in our case, excited-state energies perturbed by conformational fluctuations. We also use this model to explore the level of sensitivity of spectra to the coarse-grained representation back-mapping protocol. Our approach presents a tool uniquely suited for improving postsimulation ...Continue Reading

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Feb 18, 2017·Journal of the American Chemical Society·Riccardo AlessandriSiewert J Marrink
Mar 30, 2017·The Journal of Physical Chemistry Letters·Lena Simine, Peter J Rossky
Nov 10, 2017·Journal of Chemical Theory and Computation·Tobias Lemke, Christine Peter
Feb 28, 2018·Proceedings of the National Academy of Sciences of the United States of America·Dominic RaithelRichard Hildner
Jan 4, 2019·Journal of Chemical Theory and Computation·Félix MusilMichele Ceriotti

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Citations

Jan 16, 2021·The Journal of Chemical Physics·Chee-Kong LeeLiang Shi
May 7, 2021·Advanced Materials·Riccardo AlessandriSiewert J Marrink
Dec 29, 2020·The Journal of Physical Chemistry. B·Nicholas E Jackson
Nov 24, 2021·Analytical Chemistry·Fabio UrbinaSean Ekins

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