Interval Prediction of Molecular Properties in Parametrized Quantum Chemistry
David E. Edwards, Dmitry Yu. Zubarev, Andrew Packard, William A. Lester, Michael Frenklach · Physical Review Letters · 2014
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.