Geodesic
Prediction quality estimation for a two-phase scheme for solution of the ``structure-property'' problem
Vestnik Moskovskogo universiteta. Matematika, mehanika, no. 5 (2013), pp. 34-37

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The paper is focused on methods of searching for quantitative structure property relationships for predicting the activity of chemical compounds. A two-phase scheme is proposed for solving the “structure–property” problem. An estimation of the quality of prediction with the use of a two-phase scheme is obtained. In particular, it is proved that the prediction quality is improved when using non-trivial rejection rules. Results of practical tests of the proposed method for solving the “structure–property” problem are presented, which confirm the efficiency of this approach. 
@article{VMUMM_2013_5_a5,
     author = {E. I. Prokhorov},
     title = {Prediction quality estimation for a two-phase scheme for solution of the ``structure-property'' problem},
     journal = {Vestnik Moskovskogo universiteta. Matematika, mehanika},
     pages = {34--37},
     publisher = {mathdoc},
     number = {5},
     year = {2013},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VMUMM_2013_5_a5/}
}
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E. I. Prokhorov. Prediction quality estimation for a two-phase scheme for solution of the ``structure-property'' problem. Vestnik Moskovskogo universiteta. Matematika, mehanika, no. 5 (2013), pp. 34-37. http://geodesic.mathdoc.fr/item/VMUMM_2013_5_a5/