title: Interval prediction of molecular properties in parametrized quantum chemistry.
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.
authors.affiliation: Department of Mechanical Engineering, University of California at Berkeley, Berkeley, California 94720-1740, USA and Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
authors.forename: David E
authors.initials: DE
authors.lastname: Edwards
authors.affiliation: Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA.
authors.forename: Dmitry Yu
authors.initials: DY
authors.lastname: Zubarev
authors.affiliation: Department of Mechanical Engineering, University of California at Berkeley, Berkeley, California 94720-1740, USA.
authors.forename: Andrew
authors.initials: A
authors.lastname: Packard
authors.affiliation: Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, California 94720-1460, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
authors.forename: William A
authors.initials: WA
authors.lastname: Lester
authors.affiliation: Department of Mechanical Engineering, University of California at Berkeley, Berkeley, California 94720-1740, USA and Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
authors.forename: Michael
authors.initials: M
authors.lastname: Frenklach