Deep Learning Spectroscopy: Neural Networks for Molecular Excitation Spectra

Ghosh, K; Stuke, A; Todorovic, M; Jorgensen, PB; Schmidt, MN; Vehtari, A; Rinke, P

Rinke, P (reprint author), Tech Univ Munich, Chair Theoret Chem, Lichtenbergstr 4, D-85747 Garching, Germany.; Rinke, P (reprint author), Tech Univ Munich, Catalysis Res Ctr, Lichtenbergstr 4, D-85747 Garching, Germany.

ADVANCED SCIENCE, 2019; 6 (9):

Abstract

Deep learning methods for the prediction of molecular excitation spectra are presented. For the example of the electronic density of states of 132k or......

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