Decomposing Chemical Space: Applications to the Machine Learning of Atomic Energies.
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DOI: 10.1021/acs.jctc.2c01290
Abstract: We apply a number of atomic decomposition schemes across the standard QM7 data set─a small model set of organic molecules at equilibrium geometry─to inspect the possible emergence of trends among contributions to atomization energies from… read more here.
Keywords: chemical space; machine learning; atomic energies; decomposing chemical ... See more keywords