Machine Learning for Electronically Excited States of Molecules.

Chemical Reviews
Julia Westermayr, P Marquetand

Abstract

Electronically excited states of molecules are at the heart of photochemistry, photophysics, as well as photobiology and also play a role in material science. Their theoretical description requires highly accurate quantum chemical calculations, which are computationally expensive. In this review, we focus on not only how machine learning is employed to speed up such excited-state simulations but also how this branch of artificial intelligence can be used to advance this exciting research field in all its aspects. Discussed applications of machine learning for excited states include excited-state dynamics simulations, static calculations of absorption spectra, as well as many others. In order to put these studies into context, we discuss the promises and pitfalls of the involved machine learning techniques. Since the latter are mostly based on quantum chemistry calculations, we also provide a short introduction into excited-state electronic structure methods and approaches for nonadiabatic dynamics simulations and describe tricks and problems when using them in machine learning for excited states of molecules.

References

Dec 1, 1990·Biopolymers·R E Bruccoleri, M Karplus
Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jul 15, 1985·Physical Review. B, Condensed Matter·S I SawadaH Metiu
Sep 25, 1995·Physical Review Letters·A P HeberleK Köhler
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jan 25, 2002·Analytical Chemistry·João Aires-de-SousaJohann Gasteiger
Nov 26, 2002·Journal of Chemical Information and Computer Sciences·Joseph L DurantJames G Nourse
Jul 3, 2003·Journal of the American Chemical Society·Thomas SchultzAlbert Stolow
Sep 6, 2003·Science·Achim HartschuhTodd D Krauss
Jan 1, 1997·Annual Review of Physical Chemistry·F Merkt
May 1, 2004·Annual Review of Physical Chemistry·Graham A Worth, Lorenz S Cederbaum
Jul 23, 2004·The Journal of Chemical Physics·Neepa T MaitraKieron Burke
Jul 23, 2004·The Journal of Chemical Physics·Hans LischkaRon Shepard
Jul 30, 2004·The Journal of Chemical Physics·Christian R Evenhuis, Michael A Collins
Dec 17, 2004·Nature·Christopher M Dobson
Jan 28, 2005·Angewandte Chemie·Tobias FinkJean-Louis Reymond
May 25, 2005·The Journal of Chemical Physics·M BarbattiH Lischka
Sep 17, 2005·The Journal of Chemical Physics·Xiaosong LiMichael J Frisch
Oct 8, 2005·Journal of Computational Chemistry·David Van Der SpoelHerman J C Berendsen
Apr 22, 2006·The Journal of Chemical Physics·Ponmile OloyedeHiroki Nakamura
May 6, 2006·The Journal of Chemical Physics·Heather M NetzloffMark S Gordon
Jul 21, 2006·The Journal of Physical Chemistry. B·Curt Wittig
Oct 14, 2006·Science·Benjamin J SussmanAlbert Stolow
Feb 3, 2007·Science·Wolfgang J SchreierBern Kohler
Feb 13, 2007·Annual Review of Physical Chemistry·Benjamin G Levine, Todd J Martínez
Mar 16, 2007·Physical Review Letters·Enrico TapaviczaUrsula Rothlisberger
Apr 14, 2007·The Journal of Chemical Physics·Giovanni Granucci, Maurizio Persico
May 2, 2007·Proceedings of the National Academy of Sciences of the United States of America·Luis Manuel FrutosMassimo Olivucci
May 16, 2007·Physical Review Letters·Jörg Behler, Michele Parrinello
Jul 14, 2007·The Journal of Chemical Physics·Jörg BehlerKarsten Reuter
Nov 6, 2007·The Journal of Chemical Physics·Felipe CordovaAlberto Vela
Mar 5, 2008·The Journal of Chemical Physics·Jeng-Da Chai, Martin Head-Gordon

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Citations

Mar 12, 2021·Chemical Reviews·Oliver T UnkeKlaus-Robert Müller
Jun 23, 2021·The Journal of Physical Chemistry Letters·Sergi VelaClémence Corminboeuf
Jul 10, 2021·The Journal of Chemical Physics·Julia WestermayrReinhard J Maurer
Jul 17, 2021·ACS Nano·Sergei V KalininRama K Vasudevan
Jul 2, 2021·The Journal of Physical Chemistry Letters·Maksim KulichenkoSergei Tretiak
Jul 28, 2021·Journal of Chemical Theory and Computation·Onur Çaylak, Björn Baumeier
Jul 27, 2021·Chemical Reviews·Felix MusilMichele Ceriotti
Aug 3, 2021·Physical Chemistry Chemical Physics : PCCP·Ruixuan ZhaoJiebo Li
Aug 11, 2021·The Journal of Physical Chemistry Letters·Daniel S KingLaura Gagliardi
Aug 14, 2021·Chemical Reviews·Bing Huang, O Anatole von Lilienfeld
Aug 17, 2021·Chemical Reviews·Volker L DeringerGábor Csányi
Oct 28, 2020·The Journal of Physical Chemistry. a·Muhammad Ardiansyah, Kurt R Brorsen
Aug 24, 2021·Journal of Chemical Theory and Computation·Joshua J GoingsXiaosong Li
Aug 28, 2021·Chemical Science·Julia Westermayr, Reinhard J Maurer
Sep 2, 2021·JACS Au·J Patrick Zobel, Leticia González
Sep 11, 2021·Physical Chemistry Chemical Physics : PCCP·Shuqian YeXi Zhu
Sep 11, 2021·Journal of Chemical Theory and Computation·Carlotta Pieroni, Federica Agostini
Sep 25, 2021·The Journal of Physical Chemistry Letters·Cheng-Wei JuZhou Lin
Sep 28, 2021·Accounts of Chemical Research·J Patrick ZobelLeticia González
Oct 1, 2021·Chemical Society Reviews·Ana Belén Muñoz-GarcíaMarina Freitag
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