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  • 标题:Predicting optical spectra for optoelectronic polymers using coarse-grained models and recurrent neural networks
  • 本地全文:下载
  • 作者:Lena Simine ; Thomas C. Allen ; Peter J. Rossky
  • 期刊名称:Proceedings of the National Academy of Sciences
  • 印刷版ISSN:0027-8424
  • 电子版ISSN:1091-6490
  • 出版年度:2020
  • 卷号:117
  • 期号:25
  • 页码:13945-13948
  • DOI:10.1073/pnas.1918696117
  • 出版社:The National Academy of Sciences of the United States of America
  • 摘要: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 analysis protocols, as well as, potentially, for including spectral data as input in the refinement of coarse-grained potentials.
  • 关键词:machine learning ; coarse-grained modeling ; conjugated polymers ; molecular spectroscopy
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