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Hal
Article . 2017
Data sources: Hal
The Journal of Chemical Physics
Article . 2017 . Peer-reviewed
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2016
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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The parameter uncertainty inflation fallacy

Authors: Pernot, Pascal;

The parameter uncertainty inflation fallacy

Abstract

Statistical estimation of the prediction uncertainty of physical models is typically hindered by the inadequacy of these models due to various approximations they are built upon. The prediction errors caused by model inadequacy can be handled either by correcting the model’s results or by adapting the model’s parameter uncertainty to generate prediction uncertainties representative, in a way to be defined, of model inadequacy errors. The main advantage of the latter approach (thereafter called PUI, for Parameter Uncertainty Inflation) is its transferability to the prediction of other quantities of interest based on the same parameters. A critical review of implementations of PUI in several areas of computational chemistry shows that it is biased, in the sense that it does not produce prediction uncertainty bands conforming to model inadequacy errors.

Keywords

statistical calibration, parameter uncertainty, FOS: Physical sciences, physical model, vibrational frequencies, [STAT.CO] Statistics [stat]/Computation [stat.CO], scaling factors, critical review, Physics - Chemical Physics, prediction errors, molecules, Chemical Physics (physics.chem-ph), quantum-chemical models, Hartree-Fock, prediction uncertainty, statistical estimation, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, quantities of interests, error estimation, Physics - Data Analysis, Statistics and Probability, simulations, density-functional approximations, Data Analysis, Statistics and Probability (physics.data-an)

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    popularity
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    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
31
Top 10%
Top 10%
Top 10%
Green
bronze