Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 11(25), p. 8103-8116, 2023
DOI: 10.1039/d3cp00258f
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Insights into the deviation from piecewise linearity in transition metal complexes from supervised machine learning models
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Abstract
Artificial neural networks trained on 23 density functional approximations (DFAs) from multiple rungs of “Jacob's ladder” enable the prediction of where each DFA has zero curvature for chemical discovery.