Multilevel adaptive description of molecular graphs in the “structure-property” problem
A. V. Bekker, A. A. Suleimanov, G. N. Apryshko, Mikhail I. Kumskov, Rujena B. Pugacheva · Pattern Recognition and Image Analysis · 2013
A method for solving the “structure-property” problem is proposed based on the adaptive choice of molecule description and automatic selection of a feature space according to the characteristics of the learning sample. A problem of combinatory explosion is solved using the method for group account of arguments. The algorithms for cluster analysis are used to improve the predictive capability of the model. The results of model construction using specific learning samples of chemical compounds are discussed.