Calculation of Total Molecular Electronic Energies from Correlation Weighting of Local Graph Invariants
Science Direct Working Paper No S1574-0331(04)70462-2
12 Pages Posted: 26 May 2017 Last revised: 23 Dec 2017
Date Written: March 2001
We consider Correlation Weighting of Local Graph Invariants as molecular descriptors for computing total molecular electronic energies. Instead of using prescribed weights for paths and vertices we have optimized such weights so that the correlation coefficient value between descriptors calculated with the correlation weights and total electronic energy values is as large as possible and standard error in regression analysis is as small as possible.Results compare favorably with respect to the employment of other usual topological descriptors.
Keywords: Electronic energy, Graph invariants, Theory QSAR/QSPR, Topological descriptors
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