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Exact(14)
First, preconditions and postconditions define the applicability of an analysis.
For this study, we used the standard deviation (STD) of ensemble predictions to define the applicability domain.
In this work, several approaches to define the applicability domain of a QSAR model by means of a kernel are presented and compared to each other.
The results help to define the applicability of the Hertzian theory to the design of new components and materials to better resist severe edge loading contact stresses.
The overarching objective of this article is to define the applicability conditions of pixel counting so that the estimates are below a user-defined accuracy target.
Results from both datasets confirm the validity of RDN as a method to appropriately define the applicability domain of a QSAR, by allowing a robust mapping of local predictive reliability across chemical space.
Similar(46)
Descriptor range has been used as a simple way of defining the applicability domain of a QSAR model.
We defined the applicability domain (AD) to decide to what an extent and under what circumstances the prediction is reliable.
This observation defines the applicability area of gold nanoparticles and the activity of large gold surfaces, films or single crystals.
Thus, class probability estimates are natural candidates for defining the applicability domain but were not comprehensively included in previous benchmark studies.
The focus of the present study is to find the best measure for defining the applicability domain for a given binary classification technique and to determine the performance of novelty detection versus confidence estimation.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com