The Journal of chemical physics
Intrinsic dimensionality of molecular properties.
Ali Banjafar, Guido Falk von Rudorff
Published: 202510.1063/5.0289088
Abstract
Chemical space, which encompasses all stable compounds, is unfathomably large, and its dimension scales linearly with the number of atoms considered. The success of machine learning methods suggests that many physical quantities exhibit substantial r…
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