Smooth heuristic optimization on a complex chemical subspace

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.