Enriched optimization of molecular properties under constraints: an electrochromic example

Abstract

We present a deterministic optimization procedure of molecular properties that ensures diverse coverage of the given chemical compound search space. Diversity is ensured by enriching the set of computed molecules by candidates which maximize the distance to the given set. Each new such point becomes the starting point for a (constrained) optimization as introduced by J. M. Elward and B. C. Rinderspacher, Phys. Chem. Chem. Phys., 2015, 17, 24322–24335. We demonstrate the capabilities on the design of electrochromic chromophores in a search space of 5184 molecules. The enriched optimizations utilizing a dynamic reordering of the search space found the global optima in all studied problems.