Interval prediction of molecular properties in parametrized quantum chemistry.
Phys Rev Lett
; 112(25): 253003, 2014 Jun 27.
Article
en En
| MEDLINE
| ID: mdl-25014809
ABSTRACT
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.
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Bases de datos:
MEDLINE
Tipo de estudio:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
Phys Rev Lett
Año:
2014
Tipo del documento:
Article
País de afiliación:
Estados Unidos