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Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00396
Abstract: 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…
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Keywords:
gmm;
unsupervised clustering;
training;
orbital based ... See more keywords