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Issue 8, 2016
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Machine learning exciton dynamics

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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.

Graphical abstract: Machine learning exciton dynamics

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Publication details

The article was received on 10 Dec 2015, accepted on 01 Apr 2016 and first published on 01 Apr 2016


Article type: Edge Article
DOI: 10.1039/C5SC04786B
Citation: Chem. Sci., 2016,7, 5139-5147
  • Open access: Creative Commons BY-NC license
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    Machine learning exciton dynamics

    F. Häse, S. Valleau, E. Pyzer-Knapp and A. Aspuru-Guzik, Chem. Sci., 2016, 7, 5139
    DOI: 10.1039/C5SC04786B

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