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Decision Forest:  Combining the Predictions of Multiple Independent Decision Tree Models

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Center for Toxicoinformatics, Division of Biometry and Risk Assessment, National Center for Toxicological Research, Jefferson, Arkansas 72079, and Northrop Grumman Information Technology, Jefferson, Arkansas 72079
Cite this: J. Chem. Inf. Comput. Sci. 2003, 43, 2, 525–531
Publication Date (Web):February 4, 2003
https://doi.org/10.1021/ci020058s
Copyright © Not subject to U.S. Copyright. Published 2003 American Chemical Society
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Abstract

The techniques of combining the results of multiple classification models to produce a single prediction have been investigated for many years. In earlier applications, the multiple models to be combined were developed by altering the training set. The use of these so-called resampling techniques, however, poses the risk of reducing predictivity of the individual models to be combined and/or over fitting the noise in the data, which might result in poorer prediction of the composite model than the individual models. In this paper, we suggest a novel approach, named Decision Forest, that combines multiple Decision Tree models. Each Decision Tree model is developed using a unique set of descriptors. When models of similar predictive quality are combined using the Decision Forest method, quality compared to the individual models is consistently and significantly improved in both training and testing steps. An example will be presented for prediction of binding affinity of 232 chemicals to the estrogen receptor.

*

 Corresponding author phone:  (870)543-7142; fax:  (870)543-7662; e-mail:  [email protected] Corresponding address:  NCTR, 3900 NCTR Road, HFT 20, Jefferson, AR 72079.

†

 National Center for Toxicological Research.

‡

 Northrop Grumman Information Technology.

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