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Contribution to Book
Chapter 14 – Evolutionary Algorithms Applied to Electronic-Structure Informatics: Accelerated Materials Design Using Data Discovery vs. Data Searching
Informatics for Materials Science and Engineering
  • Duane D. Johnson, Iowa State University
Document Type
Book Chapter
Publication Version
Accepted Manuscript
Publication Date
1-1-2013
DOI
10.1016/B978-0-12-394399-6.00014-X
Abstract

We exemplify and propose extending the use of genetic programs (GPs) – a genetic algorithm (GA) that evolves computer programs via mechanisms similar to genetics and natural selection – to symbolically regress key functional relationships between materials data, especially from electronic structure. GPs can extract structure–property relations or enable simulations across multiple scales of time and/or length. Uniquely, GP-based regression permits “data discovery” – finding relevant data and/or extracting correlations (data reduction/data mining) – in contrast to searching for what you know, or you think you know (intuition). First, catalysis-related materials correlations are discussed, where simple electronic-structure-based rules are revealed using well-developed intuition, and then, after introducing the concepts, GP regression is used to obtain (i) a constitutive relation between flow stress and strain rate in aluminum, and (ii) multi-time-scale kinetics for surface alloys. We close with some outlook for a range of applications (materials discovery, excited-state chemistry, and multiscaling) that could rely primarily on density functional theory results.

Comments

This is a manuscript of a book chapter from Informatics for Materials Science and Engineering (2013, Elsevier), edited by Krishna Rajan, doi:10.1016/B978-0-12-394399-6.00014-X. Posted with permission.

Copyright Owner
Elsevier Inc.
Language
en
File Format
application/pdf
Citation Information
Duane D. Johnson. "Chapter 14 – Evolutionary Algorithms Applied to Electronic-Structure Informatics: Accelerated Materials Design Using Data Discovery vs. Data Searching" Informatics for Materials Science and Engineering (2013) p. 349 - 364
Available at: http://works.bepress.com/duane_johnson/107/