22 March 1999 Genetic algorithm for designing materials
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Abstract
This paper describes a genetic algorithm for designing materials. The genetic algorithm uses knowledge of the contributions that certain chemical fragments make to desired molecular properties. The technique proposes collections of fragments that, when combined into a molecule, are likely to possess specific properties. The proposed molecules can be assessed in a laboratory in order to confirm the degree to which property goals are met. In addition to proposing reasonable candidate materials, the genetic algorithm is both robust and flexible; it can be modified to include additional properties, to favor specific properties, or to enforce differing assumptions about the molecule structure of the materials considered. The genetic algorithm also possesses the potential to deliver candidates in a timely fashion.
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Gene A. Tagliarini, Gene A. Tagliarini, Edward W. Page, Edward W. Page, M. Rene Surgi, M. Rene Surgi, } "Genetic algorithm for designing materials", Proc. SPIE 3722, Applications and Science of Computational Intelligence II, (22 March 1999); doi: 10.1117/12.342887; https://doi.org/10.1117/12.342887
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