Smooth heuristic optimization on a complex chemical subspace.
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.
Army Research Laboratory, Aberdeen Proving Ground, Aberdeen, MD 21005, USA. berend.c.rinderspacher.civ@mail.mil.
Jennifer M
JM
Elward
B Christopher
BC
Rinderspacher
D000465:Algorithms; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry*; D013499:Surface Properties
D009930:Organic Chemicals