Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space
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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… read more here.
Keywords: gmm; unsupervised clustering; training; orbital based ... See more keywords