Estimating the accuracy of molecular property models and predictions
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United States of America Patent
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Mar 20, 2007
Grant Date -
Dec 29, 2005
app pub date -
Jun 29, 2005
filing date -
Jun 29, 2004
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Abstract
Embodiments of the invention provide methods for evaluating the accuracy of a molecular model properties model (or predictions generated using a molecular properties model). The accuracy of a molecular properties model may be evaluated using three general approaches, (i) by using the same data set to both train the model and to estimate the accuracy of the model, (ii) by using distinct data sets to train and subsequently test a model, and (iii) by using multiple models (or sets of predictions).
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