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ESTIMATING THE ACCURACY OF MOLECULAR PROPERTY MODELS AND PREDICTIONS
ESTIMATING THE ACCURACY OF MOLECULAR PROPERTY MODELS AND PREDICTIONS
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机译:估计分子属性模型和预测的准确性
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摘要
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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