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Regular version of the site

Article

A Way to Increase the Prediction Quality for the Large Set of Molecular Graphs by Using the k-NN Classifier

Pattern Recognition and Image Analysis. 2011. Vol. 21. No. 3. P. 545 -548.
Perevoznikov A., Shestov A., Permyakov E., Kumskov M. I.

The solution of the "structure-property" based on the molecular graphs descriptorsselection with k-NN classifier is proposed. The results of comparing the construction ofpredictive models using the search and without it are given. The high stability of the classifier function construction quality is tested using the real sample of the molecular structures.