Smooth heuristic optimization on a complex chemical subspace

Phys Chem Chem Phys. 2015 Oct 7;17(37):24322-35. doi: 10.1039/c5cp02177d. Epub 2015 Sep 1.

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.

MeSH terms

  • Algorithms*
  • Molecular Structure
  • Organic Chemicals / chemistry*
  • Surface Properties

Substances

  • Organic Chemicals