Many-body expansion based machine learning models for octahedral transition metal complexes by Ralf Meyer, Daniel B K Chu, Heather J Kulik

“…However, in their simplest forms, graph-based models do not include any 3D information and are unable to distinguish stereoisomers such as those arising from different orderings of ligands around a metal center in coordination complexes. In this work we present a modification to revised autocorrelation descriptors, a molecular graph featurization method, for predicting spin state dependent properties of octahedral transition metal complexes (TMCs). …”
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