DASH properties: Estimating atomic and molecular properties from a dynamic attention-based substructure hierarchy

Recently, we presented a method to assign atomic partial charges based on the DASH (dynamic attention-based substructure hierarchy) tree with high efficiency and quantum mechanical (QM)-like accuracy. In addition, the approach can be considered “rule based”—where the rules are derived from the atten...

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Veröffentlicht in:	The Journal of chemical physics 2024-08, Vol.161 (7)
Hauptverfasser:	Lehner, Marc T., Katzberger, Paul, Maeder, Niels, Landrum, Gregory A., Riniker, Sereina
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic properties Graph neural networks Machine learning Molecular properties Quantum mechanics Wave functions
Online-Zugang:	Volltext
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