The multilevel adaptive description of molecular graphs in "structure-property problem"

Authors:
A. V. Bekker;A. A. Suleymanov;G. N. Apryshko;M. I. Kumskov
Affiliations:
Chair of Calculus mathematics, Mechanics and Mathematics Department, Moscow State University, Moscow, Russia 119992;Chair of Calculus mathematics, Mechanics and Mathematics Department, Moscow State University, Moscow, Russia 119992;Chair of Calculus mathematics, Mechanics and Mathematics Department, Moscow State University, Moscow, Russia 119992;Chair of Calculus mathematics, Mechanics and Mathematics Department, Moscow State University, Moscow, Russia 119992
Venue:
Pattern Recognition and Image Analysis
Year:
2011

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A study of cross-validation and bootstrap for accuracy estimation and model selection

IJCAI'95 Proceedings of the 14th international joint conference on Artificial intelligence - Volume 2

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Abstract

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.