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Issue 3, 2018
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Enriched optimization of molecular properties under constraints: an electrochromic example

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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.

Graphical abstract: Enriched optimization of molecular properties under constraints: an electrochromic example

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Article information


Submitted
29 Nov 2017
Accepted
16 Feb 2018
First published
16 Feb 2018

Mol. Syst. Des. Eng., 2018,3, 485-495
Article type
Paper

Enriched optimization of molecular properties under constraints: an electrochromic example

B. C. Rinderspacher and J. M. Elward, Mol. Syst. Des. Eng., 2018, 3, 485
DOI: 10.1039/C7ME00126F

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