Smooth Constrained Heuristic Optimization of a Combinatorial Chemical Space

Report No. ARL-TR-7294
Authors: Berend Christopher Rinderspacher
Date/Pages: May 2015; 39 pages
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 hyperpolarizability is maximized while the absorption in the range of 400700 nm is constrained to zero. The best payoff in terms of primary objective, feasibility, and computational cost is achieved using a heuristic reordering of orthogonal search directions.
Distribution: Approved for public release
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Last Update / Reviewed: May 1, 2015