Estimating the accuracy of molecular property models and...

Details Estimating the accuracy of molecular property models and... Estimating the accuracy of molecular property models and...

2007-03-20

2007-03-20

Raymond, Edward (Department: 2857)

Data processing: measuring, calibrating, or testing

Measurement system in a specific environment

Chemical analysis

C435S040500

Reexamination Certificate

active

11172216

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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