New Polynomial-Based Molecular Descriptors with Low Degeneracy

Matthias Dehmer, Laurin A J Mueller and Armin Graber

PLOS ONE, 2010, vol. 5, issue 7, 1-6

Abstract: In this paper, we introduce a novel graph polynomial called the ‘information polynomial’ of a graph. This graph polynomial can be derived by using a probability distribution of the vertex set. By using the zeros of the obtained polynomial, we additionally define some novel spectral descriptors. Compared with those based on computing the ordinary characteristic polynomial of a graph, we perform a numerical study using real chemical databases. We obtain that the novel descriptors do have a high discrimination power.

Date: 2010
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Citations: View citations in EconPapers (4)

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Persistent link: https://EconPapers.repec.org/RePEc:plo:pone00:0011393

DOI: 10.1371/journal.pone.0011393

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