Author: Kiyou Shibata

A message passing neural community for predicting dipole second dependent core electron excitation spectra

Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D4DD00021H, Communication Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Kiyou Shibata, Teruyasu MizoguchiA message-passing neural network using a unit direction vector in addition to molecular graphs as the input satisfying invariance to space-inversion