Interval prediction of molecular properties in parametrized quantum chemistry

The accurate evaluation of molecular properties lies at the core of predictive physical models. Most reliable quantum-chemical calculations are limited to smaller molecular systems while purely empirical approaches are limited in accuracy and reliability. A promising approach is to employ a quantum-...

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Bibliographic Details
Published in:Physical review letters 2014-06, Vol.112 (25), p.253003-253003, Article 253003
Main Authors: Edwards, David E, Zubarev, Dmitry Yu, Packard, Andrew, Lester, Jr, William A, Frenklach, Michael
Format: Article
Language:English
Subjects:
Formalism
Intervals
Mathematical models
Optimization
Quantum chemistry
Simplification
Strategy
Uncertainty
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Summary:The accurate evaluation of molecular properties lies at the core of predictive physical models. Most reliable quantum-chemical calculations are limited to smaller molecular systems while purely empirical approaches are limited in accuracy and reliability. A promising approach is to employ a quantum-mechanical formalism with simplifications and to compensate for the latter with parametrization. We propose a strategy of directly predicting the uncertainty interval for a property of interest, based on training-data uncertainties, which sidesteps the need for an optimum set of parameters.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.112.253003