A Genetic Algorithm for Solving Combinatorial Problems and the Effects of Experimental Error: Applied to Optimizing Catalytic Materials

TY - JOUR

T1 - A Genetic Algorithm for Solving Combinatorial Problems and the Effects of Experimental Error

T2 - Applied to Optimizing Catalytic Materials

AU - Clegg, Janet

AU - Dawson, John F.

AU - Porter, Stuart J.

AU - Barley, Mark H.

PY - 2009/9

Y1 - 2009/9

N2 - A new form of Genetic Algorithm (GA) is introduced which has been developed to solve combinatorial problems. A combinatorial problem involves choosing the best subset of components from a pool of possible components in order that the mixture has some desired quality. This paper concentrates on applying the new technique to the optimization of catalytic materials. The new form of GA is compared to an evolutionary algorithm developed by Wolf et al. and shown to produce faster convergence. The paper also reports on the best GA parameter values (crossover technique, parent selection etc.) for problems such as these. Finally a statistical analysis of the effects of experimental error is performed, and the effects that these errors have on the convergence of the GA are reported.

AB - A new form of Genetic Algorithm (GA) is introduced which has been developed to solve combinatorial problems. A combinatorial problem involves choosing the best subset of components from a pool of possible components in order that the mixture has some desired quality. This paper concentrates on applying the new technique to the optimization of catalytic materials. The new form of GA is compared to an evolutionary algorithm developed by Wolf et al. and shown to produce faster convergence. The paper also reports on the best GA parameter values (crossover technique, parent selection etc.) for problems such as these. Finally a statistical analysis of the effects of experimental error is performed, and the effects that these errors have on the convergence of the GA are reported.

KW - Combinatorial chemistry

KW - Catalysis

KW - Genetic algorithm

KW - Optimization

KW - HIGH-THROUGHPUT SYNTHESIS

KW - OXIDATIVE DEHYDROGENATION

KW - EVOLUTIONARY APPROACH

KW - OPTIMIZATION

KW - PROPANE

KW - ETHYLENE

KW - PROPENE

KW - SEARCH

KW - ETHANE

UR - http://www.scopus.com/inward/record.url?scp=70449416167&partnerID=8YFLogxK

U2 - 10.1002/qsar.200910004

DO - 10.1002/qsar.200910004

M3 - Article

SN - 1611-020X

VL - 28

SP - 1010

EP - 1020

JO - Qsar

JF - Qsar

IS - 9

ER -