Machine learning exciton dynamics

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Machine learning exciton dynamics

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Title: Machine learning exciton dynamics
Author: Hase, Florian; Valleau, Stephanie; Pyzer-Knapp, Edward; Aspuru-Guzik, Alan

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Citation: Häse, Florian, Stéphanie Valleau, Edward Pyzer-Knapp, and Alán Aspuru-Guzik. 2016. “Machine Learning Exciton Dynamics.” Chem. Sci. 7 (8): 5139–5147. doi:10.1039/c5sc04786b.
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Abstract: Obtaining the exciton dynamics of large photosynthetic complexes by using mixed quantum mechanics/molecular mechanics (QM/MM) is computationally demanding. We propose a machine learning technique, multi-layer perceptrons, as a tool to reduce the time required to compute excited state energies. With this approach we predict time-dependent density functional theory (TDDFT) excited state energies of bacteriochlorophylls in the Fenna-Matthews-Olson (FMO) complex. Additionally we compute spectral densities and exciton populations from the predictions. Different methods to determine multi-layer perceptron training sets are introduced, leading to several initial data selections. In addition, we compute spectral densities and exciton populations. Once multi-layer perceptrons are trained, predicting excited state energies was found to be significantly faster than the corresponding QM/MM calculations. We showed that multi-layer perceptrons can successfully reproduce the energies of QM/MM calculations to a high degree of accuracy with prediction errors contained within 0.01 eV (0.5%). Spectral densities and exciton dynamics are also in agreement with the TDDFT results. The acceleration and accurate prediction of dynamics strongly encourage the combination of machine learning techniques with ab-initio methods.
Published Version: doi:10.1039/c5sc04786b
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