New polynomial-based molecular descriptors with low degeneracy.
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.
Dehmer
Matthias
M
Institute for Bioinformatics and Translational Research, Private Universität für Medizinische Informatik und Technik (UMIT), Hall in Tirol, Austria. matthias.dehmer@umit.at
Mueller
Laurin A J
LA
Graber
Armin
A
D000465:Algorithms; D016208:Databases, Factual; D008956:Models, Chemical; D008962:Models, Theoretical; D009716:Numerical Analysis, Computer-Assisted