Smooth heuristic optimization on a complex chemical subspace

Physical Chemistry Chemical Physics : PCCP
Jennifer M Elward, B Christopher Rinderspacher

Abstract

Several algorithms for optimizing a combinatorial subspace of chemical compound space with constraints are compared. The test system is a library of organic chromophores for electro-optic applications. The constraints on the optimization include the maximization of the candidate structure hyperpolarizability while keeping the absorption within acceptable limits in the range of 400-700 nm. The best pay-off in terms of primary objective, feasibility and computational cost is achieved using a heuristic reordering of orthogonal search directions.

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Citations

Jan 25, 2017·Physical Chemistry Chemical Physics : PCCP·Katharine Moore TibbettsHerschel Rabitz
Feb 22, 2017·Journal of Chemical Theory and Computation·Jos L TeunissenFreija De Vleeschouwer
Feb 17, 2017·Journal of Chemical Theory and Computation·Alain C Vaucher, Markus Reiher
Oct 21, 2020·The Journal of Physical Chemistry. a·B Christopher Rinderspacher

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