April 15, 2024 In Unkategorisiert
High-throughput Quantum Theory of Atoms in Molecules (QTAIM) for Geometric Deep Learning of Molecular and Reaction Properties
Digital Discovery, 2024, Accepted Manuscript
DOI: 10.1039/D4DD00057A, Paper
DOI: 10.1039/D4DD00057A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Santiago Vargas, Winston Gee, Anastassia Alexandrova
We present a package, Generator, for geometric molecular property prediction based on topological features of quantum mechanical electron density. Generator computes Quantum Theory of Atoms in Molecules (QTAIM) features, at…
The content of this RSS Feed (c) The Royal Society of Chemistry
We present a package, Generator, for geometric molecular property prediction based on topological features of quantum mechanical electron density. Generator computes Quantum Theory of Atoms in Molecules (QTAIM) features, at…
The content of this RSS Feed (c) The Royal Society of Chemistry
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