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    Optimization of carbó molecular similarity index using gradient methods

    McMahon, A.J. and King, Paul (1997) Optimization of carbó molecular similarity index using gradient methods. Journal of Computational Chemistry 18 (2), pp. 151-158. ISSN 1096-987X.

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    A steepest descent method for optimizing the Carbó molecular similarity index was implemented and evaluated. Comparisons were made between this procedure and the extensively used simplex method. Several data sets were considered, and in each case the gradient method showed a substantial improvement in the time taken for the optimization to converge while comparable similarity values were obtained. In some cases, performance enhancements of up to an order of magnitude were observed.


    Item Type: Article
    School: Birkbeck Faculties and Schools > Faculty of Science > School of Natural Sciences
    Depositing User: Sarah Hall
    Date Deposited: 07 May 2019 13:54
    Last Modified: 02 Aug 2023 17:51


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