The multilevel adaptive description of molecular graphs in “structure-property problem”
A. V. Bekker, A. A. Suleymanov, G. N. Apryshko, Mikhail I. Kumskov · Pattern Recognition and Image Analysis · 2011
Proposed and developed a method for solving the “structure-property” problem, which is based on an adaptive choice of the description of molecules and the automatic selection of feature space in accordance with the characteristics of the training sample. Solved the problem of combinatorial explosion using Group Method of Data Handling. Used the clustering of objects in the training set to improve the predictive ability of the model.