title: Molecular Property Optimizations with Boundary Conditions through the Best First Search Scheme.
abstract: There is an increasing interest in applying quantum chemistry to rationally design novel compounds with some desired characteristics. Furthermore, many applications require more than one property to be optimal. In this Concept, several inverse design strategies, based on the discrete best first search scheme, are introduced that allow for the simultaneous optimization of multiple properties or the optimization of the most vital target property with constraints for secondary properties. A detailed assessment of the different optimization techniques is carried out, and special attention is paid to improve the cost efficacy and performance by tuning the process parameters. Our suggested protocol allows for a more successful optimization routine when additional boundary conditions are desired.
authors.affiliation: Eenheid Algemene Chemie (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, 1050, Brussels, Belgium. fdevlees@vub.ac.be.
authors.forename: Freija
authors.initials: F
authors.lastname: De Vleeschouwer
authors.affiliation: Eenheid Algemene Chemie (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, 1050, Brussels, Belgium.
authors.forename: Paul
authors.initials: P
authors.lastname: Geerlings
authors.affiliation: Eenheid Algemene Chemie (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, 1050, Brussels, Belgium.
authors.forename: Frank
authors.initials: F
authors.lastname: De Proft
keywords: best first search methodology; boundary conditions; computational chemistry; inverse molecular design; quantum chemistry