Implementation of Lamarckian concepts in a Genetic Algorithm for structure solution from powder diffraction data

Giles W. Turner; Emilio Tedesco; Kenneth D.M. Harris; Roy L. Johnston; Benson M. Kariuki

doi:10.1016/S0009-2614(00)00318-3

Implementation of Lamarckian concepts in a Genetic Algorithm for structure solution from powder diffraction data

Giles W. Turner^*
, Emilio Tedesco
, Kenneth D.M. Harris
, Roy L. Johnston
, Benson M. Kariuki

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

95 Citations (Scopus)

Abstract

Previous implementations of Genetic Algorithms in direct-space strategies for structure solution from powder diffraction data have employed the operations of mating, mutation and natural selection, with the fitness of each structure based on comparison between calculated and experimental powder diffraction patterns (we define fitness as a function of weighted-profile R-factor R_wp). We report an extension to this method, in which each structure generated in the Genetic Algorithm is subjected to local minimization of R_wp with respect to structural variables. This approach represents an implementation of Lamarckian concepts of evolution, and is found to give significant improvements in efficiency and reliability.

Original language	English
Pages (from-to)	183-190
Number of pages	8
Journal	Chemical Physics Letters
Volume	321
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(00)00318-3
Publication status	Published - 28 Apr 2000

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(00)00318-3

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title = "Implementation of Lamarckian concepts in a Genetic Algorithm for structure solution from powder diffraction data",

abstract = "Previous implementations of Genetic Algorithms in direct-space strategies for structure solution from powder diffraction data have employed the operations of mating, mutation and natural selection, with the fitness of each structure based on comparison between calculated and experimental powder diffraction patterns (we define fitness as a function of weighted-profile R-factor Rwp). We report an extension to this method, in which each structure generated in the Genetic Algorithm is subjected to local minimization of Rwp with respect to structural variables. This approach represents an implementation of Lamarckian concepts of evolution, and is found to give significant improvements in efficiency and reliability.",

author = "Turner, \{Giles W.\} and Emilio Tedesco and Harris, \{Kenneth D.M.\} and Johnston, \{Roy L.\} and Kariuki, \{Benson M.\}",

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doi = "10.1016/S0009-2614(00)00318-3",

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T1 - Implementation of Lamarckian concepts in a Genetic Algorithm for structure solution from powder diffraction data

AU - Turner, Giles W.

AU - Tedesco, Emilio

AU - Harris, Kenneth D.M.

AU - Johnston, Roy L.

AU - Kariuki, Benson M.

PY - 2000/4/28

Y1 - 2000/4/28

N2 - Previous implementations of Genetic Algorithms in direct-space strategies for structure solution from powder diffraction data have employed the operations of mating, mutation and natural selection, with the fitness of each structure based on comparison between calculated and experimental powder diffraction patterns (we define fitness as a function of weighted-profile R-factor Rwp). We report an extension to this method, in which each structure generated in the Genetic Algorithm is subjected to local minimization of Rwp with respect to structural variables. This approach represents an implementation of Lamarckian concepts of evolution, and is found to give significant improvements in efficiency and reliability.

AB - Previous implementations of Genetic Algorithms in direct-space strategies for structure solution from powder diffraction data have employed the operations of mating, mutation and natural selection, with the fitness of each structure based on comparison between calculated and experimental powder diffraction patterns (we define fitness as a function of weighted-profile R-factor Rwp). We report an extension to this method, in which each structure generated in the Genetic Algorithm is subjected to local minimization of Rwp with respect to structural variables. This approach represents an implementation of Lamarckian concepts of evolution, and is found to give significant improvements in efficiency and reliability.

UR - https://www.scopus.com/pages/publications/0002780747

U2 - 10.1016/S0009-2614(00)00318-3

DO - 10.1016/S0009-2614(00)00318-3

M3 - Article

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SN - 0009-2614

VL - 321

SP - 183

EP - 190

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

Implementation of Lamarckian concepts in a Genetic Algorithm for structure solution from powder diffraction data

Abstract

ASJC Scopus subject areas

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