April 15, 2024 In Unkategorisiert
A message passing neural network for predicting dipole moment dependent core electron excitation spectra
Digital Discovery, 2024, Advance Article
DOI: 10.1039/D4DD00021H, Communication
DOI: 10.1039/D4DD00021H, Communication
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Kiyou Shibata, Teruyasu Mizoguchi
A message-passing neural network using a unit direction vector in addition to molecular graphs as the input satisfying invariance to space-inversion symmetry operations enables prediction of the anisotropic core electron excitation spectra.
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A message-passing neural network using a unit direction vector in addition to molecular graphs as the input satisfying invariance to space-inversion symmetry operations enables prediction of the anisotropic core electron excitation spectra.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry
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