Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space

We introduce an unsupervised clustering algorithm to improve training efficiency and accuracy in predicting energies using molecular-orbital-based machine learning (MOB-ML). This work determines clusters via the Gaussian mixture model (GMM) in an entirely automatic manner and simplifies an earlier s...

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Bibliographic Details

Published in:	Journal of chemical theory and computation Vol. 18; no. 8; p. 4826
Main Authors:	Cheng, Lixue, Sun, Jiace, Miller, Thomas F
Format:	Journal Article
Language:	English
Published:	09.08.2022
ISSN:	1549-9626, 1549-9626
Online Access:	Get more information
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