Dataset Information

Neutral Zone Classifiers Using a Decision-Theoretic Approach With Application to DNA Array Analyses.

ABSTRACT: Two-class neutral zone classifiers were recently proposed for use in microbial community profiling applications. These classifiers allow a region of neutrality for cases where probe hybridization outcomes are too ambiguous to have adequate confidence in assigning a "binding" or "no binding" result. In this paper, we generalize the idea of neutral zone classifiers to an arbitrary number of classes and apply it to improve the process of microbial community profiling by considering a third class for the outcome of probe hybridization experiments, "partial binding." We introduce a family of class distributions that uses a mixture of Gaussian distributions as a model for a Box-Cox power transformation of the raw intensity measurements. Stratified cross-validation analyses are used to assess the efficacy of the proposed three-class neutral zone classifier. This article has supplementary material online.

SUBMITTER: Yu H

PROVIDER: S-EPMC3137885 | biostudies-literature | 2010 Dec

REPOSITORIES: biostudies-literature

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Neutral Zone Classifiers Using a Decision-Theoretic Approach With Application to DNA Array Analyses.

Yu Hua H Jeske Daniel R DR Ruegger Paul P Borneman James J

Journal of agricultural, biological, and environmental statistics 20101201 4

Two-class neutral zone classifiers were recently proposed for use in microbial community profiling applications. These classifiers allow a region of neutrality for cases where probe hybridization outcomes are too ambiguous to have adequate confidence in assigning a "binding" or "no binding" result. In this paper, we generalize the idea of neutral zone classifiers to an arbitrary number of classes and apply it to improve the process of microbial community profiling by considering a third class fo ...[more]

PMID: 21769245

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Project description:MOTIVATION:Artificial intelligence, trained via machine learning (e.g. neural nets, random forests) or computational statistical algorithms (e.g. support vector machines, ridge regression), holds much promise for the improvement of small-molecule drug discovery. However, small-molecule structure-activity data are high dimensional with low signal-to-noise ratios and proper validation of predictive methods is difficult. It is poorly understood which, if any, of the currently available machine learning algorithms will best predict new candidate drugs. RESULTS:The quantile-activity bootstrap is proposed as a new model validation framework using quantile splits on the activity distribution function to construct training and testing sets. In addition, we propose two novel rank-based loss functions which penalize only the out-of-sample predicted ranks of high-activity molecules. The combination of these methods was used to assess the performance of neural nets, random forests, support vector machines (regression) and ridge regression applied to 25 diverse high-quality structure-activity datasets publicly available on ChEMBL. Model validation based on random partitioning of available data favours models that overfit and 'memorize' the training set, namely random forests and deep neural nets. Partitioning based on quantiles of the activity distribution correctly penalizes extrapolation of models onto structurally different molecules outside of the training data. Simpler, traditional statistical methods such as ridge regression can outperform state-of-the-art machine learning methods in this setting. In addition, our new rank-based loss functions give considerably different results from mean squared error highlighting the necessity to define model optimality with respect to the decision task at hand. AVAILABILITY AND IMPLEMENTATION:All software and data are available as Jupyter notebooks found at https://github.com/owatson/QuantileBootstrap. SUPPLEMENTARY INFORMATION:Supplementary data are available at Bioinformatics online.

Dataset Information

Neutral Zone Classifiers Using a Decision-Theoretic Approach With Application to DNA Array Analyses.

Publications

Neutral Zone Classifiers Using a Decision-Theoretic Approach With Application to DNA Array Analyses.

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