Capturing intensive and extensive DFT/TDDFT molecular properties with machine learning

Wiktor Pronobis, Kristof T. Schütt, Alexandre Tkatchenko, Klaus Robert Müller

Research output: Contribution to journalArticlepeer-review

47 Citations (Scopus)


Machine learning has been successfully applied to the prediction of chemical properties of small organic molecules such as energies or polarizabilities. Compared to these properties, the electronic excitation energies pose a much more challenging learning problem. Here, we examine the applicability of two existing machine learning methodologies to the prediction of excitation energies from time-dependent density functional theory. To this end, we systematically study the performance of various 2- and 3-body descriptors as well as the deep neural network SchNet to predict extensive as well as intensive properties such as the transition energies from the ground state to the first and second excited state. As perhaps expected current state-of-the-art machine learning techniques are more suited to predict extensive as opposed to intensive quantities. We speculate on the need to develop global descriptors that can describe both extensive and intensive properties on equal footing.

Original languageEnglish
Article number178
JournalEuropean Physical Journal B
Issue number8
Publication statusPublished - 2018 Aug 1

Bibliographical note

Publisher Copyright:
© 2018, The Author(s).

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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