Molecular Property Optimizations with Boundary Conditions through the Best First Search Scheme |
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Authors: | Dr. Freija De Vleeschouwer Prof. Dr. Paul Geerlings Prof. Dr. Frank De Proft |
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Affiliation: | Eenheid Algemene Chemie (ALGC), Vrije Universiteit Brussel (VUB), Brussels, Belgium |
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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. |
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Keywords: | best first search methodology boundary conditions computational chemistry inverse molecular design quantum chemistry |
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