Universal characteristics of chemical synthesis and property optimization

Katharine W. Moore, Alexander Pechen, Xiao Jiang Feng, Jason Dominy, Vincent Beltrani, Herschel Albert Rabitz

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

A common goal in chemistry is to optimize a synthesis yield or the properties of a synthesis product by searching over a suitable set of variables (e.g., reagents, solvents, reaction temperature, etc.). Synthesis and property optimizations are regularly performed, yet simple reasoning implies that meeting these goals should be exceedingly difficult due to the large numbers of possible variable combinations that may be tested. This paper resolves this conundrum by showing that the explanation lies in the inherent attractive topology of the fitness landscape specifying the synthesis yield or property value as a function of the variables. Under simple physical assumptions, the landscape is shown to contain no suboptimal local extrema that could act as traps on the way to the optimal outcome. The literature contains broad evidence supporting this "OptiChem" theory. OptiChem theory implies that increasing the number of variables employed should result in more efficient and effective optimization, contrary to intuition.

Original languageEnglish (US)
Pages (from-to)417-424
Number of pages8
JournalChemical Science
Volume2
Issue number3
DOIs
StatePublished - May 9 2011

Fingerprint

Topology
Temperature

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

Moore, Katharine W. ; Pechen, Alexander ; Feng, Xiao Jiang ; Dominy, Jason ; Beltrani, Vincent ; Rabitz, Herschel Albert. / Universal characteristics of chemical synthesis and property optimization. In: Chemical Science. 2011 ; Vol. 2, No. 3. pp. 417-424.
@article{45f633a4929942479d6801886457c6ea,
title = "Universal characteristics of chemical synthesis and property optimization",
abstract = "A common goal in chemistry is to optimize a synthesis yield or the properties of a synthesis product by searching over a suitable set of variables (e.g., reagents, solvents, reaction temperature, etc.). Synthesis and property optimizations are regularly performed, yet simple reasoning implies that meeting these goals should be exceedingly difficult due to the large numbers of possible variable combinations that may be tested. This paper resolves this conundrum by showing that the explanation lies in the inherent attractive topology of the fitness landscape specifying the synthesis yield or property value as a function of the variables. Under simple physical assumptions, the landscape is shown to contain no suboptimal local extrema that could act as traps on the way to the optimal outcome. The literature contains broad evidence supporting this {"}OptiChem{"} theory. OptiChem theory implies that increasing the number of variables employed should result in more efficient and effective optimization, contrary to intuition.",
author = "Moore, {Katharine W.} and Alexander Pechen and Feng, {Xiao Jiang} and Jason Dominy and Vincent Beltrani and Rabitz, {Herschel Albert}",
year = "2011",
month = "5",
day = "9",
doi = "https://doi.org/10.1039/c0sc00425a",
language = "English (US)",
volume = "2",
pages = "417--424",
journal = "Chemical Science",
issn = "2041-6520",
publisher = "Royal Society of Chemistry",
number = "3",

}

Moore, KW, Pechen, A, Feng, XJ, Dominy, J, Beltrani, V & Rabitz, HA 2011, 'Universal characteristics of chemical synthesis and property optimization', Chemical Science, vol. 2, no. 3, pp. 417-424. https://doi.org/10.1039/c0sc00425a

Universal characteristics of chemical synthesis and property optimization. / Moore, Katharine W.; Pechen, Alexander; Feng, Xiao Jiang; Dominy, Jason; Beltrani, Vincent; Rabitz, Herschel Albert.

In: Chemical Science, Vol. 2, No. 3, 09.05.2011, p. 417-424.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Universal characteristics of chemical synthesis and property optimization

AU - Moore, Katharine W.

AU - Pechen, Alexander

AU - Feng, Xiao Jiang

AU - Dominy, Jason

AU - Beltrani, Vincent

AU - Rabitz, Herschel Albert

PY - 2011/5/9

Y1 - 2011/5/9

N2 - A common goal in chemistry is to optimize a synthesis yield or the properties of a synthesis product by searching over a suitable set of variables (e.g., reagents, solvents, reaction temperature, etc.). Synthesis and property optimizations are regularly performed, yet simple reasoning implies that meeting these goals should be exceedingly difficult due to the large numbers of possible variable combinations that may be tested. This paper resolves this conundrum by showing that the explanation lies in the inherent attractive topology of the fitness landscape specifying the synthesis yield or property value as a function of the variables. Under simple physical assumptions, the landscape is shown to contain no suboptimal local extrema that could act as traps on the way to the optimal outcome. The literature contains broad evidence supporting this "OptiChem" theory. OptiChem theory implies that increasing the number of variables employed should result in more efficient and effective optimization, contrary to intuition.

AB - A common goal in chemistry is to optimize a synthesis yield or the properties of a synthesis product by searching over a suitable set of variables (e.g., reagents, solvents, reaction temperature, etc.). Synthesis and property optimizations are regularly performed, yet simple reasoning implies that meeting these goals should be exceedingly difficult due to the large numbers of possible variable combinations that may be tested. This paper resolves this conundrum by showing that the explanation lies in the inherent attractive topology of the fitness landscape specifying the synthesis yield or property value as a function of the variables. Under simple physical assumptions, the landscape is shown to contain no suboptimal local extrema that could act as traps on the way to the optimal outcome. The literature contains broad evidence supporting this "OptiChem" theory. OptiChem theory implies that increasing the number of variables employed should result in more efficient and effective optimization, contrary to intuition.

UR - http://www.scopus.com/inward/record.url?scp=79955628995&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79955628995&partnerID=8YFLogxK

U2 - https://doi.org/10.1039/c0sc00425a

DO - https://doi.org/10.1039/c0sc00425a

M3 - Article

VL - 2

SP - 417

EP - 424

JO - Chemical Science

JF - Chemical Science

SN - 2041-6520

IS - 3

ER -