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

Open Access

&nbsp 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…
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