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The Journal of Chemical Physics
Article . 2022 . Peer-reviewed
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2022
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Prediction uncertainty validation for computational chemists

Authors: Pascal Pernot;

Prediction uncertainty validation for computational chemists

Abstract

Validation of prediction uncertainty (PU) is becoming an essential task for modern computational chemistry. Designed to quantify the reliability of predictions in meteorology, the calibration-sharpness (CS) framework is now widely used to optimize and validate uncertainty-aware machine learning (ML) methods. However, its application is not limited to ML and it can serve as a principled framework for any PU validation. The present article is intended as a step-by-step introduction to the concepts and techniques of PU validation in the CS framework, adapted to the specifics of computational chemistry. The presented methods range from elementary graphical checks to more sophisticated ones based on local calibration statistics. The concept of tightness, is introduced. The methods are illustrated on synthetic datasets and applied to uncertainty quantification data issued from the computational chemistry literature.

Keywords

Chemical Physics (physics.chem-ph), Physics - Chemical Physics, Physics - Data Analysis, Statistics and Probability, Calibration, Uncertainty, Reproducibility of Results, FOS: Physical sciences, Data Analysis, Statistics and Probability (physics.data-an)

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    17
    popularity
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    Top 10%
    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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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!
17
Top 10%
Average
Top 10%
Green