IDEAS home Printed from https://ideas.repec.org/a/plo/pone00/0011393.html
   My bibliography  Save this article

New Polynomial-Based Molecular Descriptors with Low Degeneracy

Author

Listed:
  • Matthias Dehmer
  • Laurin A J Mueller
  • Armin Graber

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.

Suggested Citation

  • Matthias Dehmer & Laurin A J Mueller & Armin Graber, 2010. "New Polynomial-Based Molecular Descriptors with Low Degeneracy," PLOS ONE, Public Library of Science, vol. 5(7), pages 1-6, July.
    • Handle: RePEc:plo:pone00:0011393
    DOI: 10.1371/journal.pone.0011393
    as

    Download full text from publisher

    File URL: https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0011393
    Download Restriction: no
    File URL: https://journals.plos.org/plosone/article/file?id=10.1371/journal.pone.0011393&type=printable
    Download Restriction: no
    File URL: https://libkey.io/10.1371/journal.pone.0011393?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    Citations

    Citations are extracted by the CitEc Project, subscribe to its RSS feed for this item.
    as


    Cited by:

    1. Dehmer, Matthias & Shi, Yongtang & Mowshowitz, Abbe, 2015. "Discrimination power of graph measures based on complex zeros of the partial Hosoya polynomial," Applied Mathematics and Computation, Elsevier, vol. 250(C), pages 352-355.
    2. Brezovnik, Simon & Dehmer, Matthias & Tratnik, Niko & Žigert Pleteršek, Petra, 2023. "Szeged and Mostar root-indices of graphs," Applied Mathematics and Computation, Elsevier, vol. 442(C).
    3. Dehmer, M. & Moosbrugger, M. & Shi, Y., 2015. "Encoding structural information uniquely with polynomial-based descriptors by employing the Randić matrix," Applied Mathematics and Computation, Elsevier, vol. 268(C), pages 164-168.
    4. Matthias Dehmer & Frank Emmert-Streib & Yongtang Shi & Monica Stefu & Shailesh Tripathi, 2015. "Discrimination Power of Polynomial-Based Descriptors for Graphs by Using Functional Matrices," PLOS ONE, Public Library of Science, vol. 10(10), pages 1-10, October.

    More about this item

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:plo:pone00:0011393. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: plosone (email available below). General contact details of provider: https://journals.plos.org/plosone/ .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.