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Iowa State University

Series

Materials Science and Engineering

2013

Evolutionary algorithms

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Full-Text Articles in Physics

Chapter 14 – Evolutionary Algorithms Applied To Electronic-Structure Informatics: Accelerated Materials Design Using Data Discovery Vs. Data Searching, Duane D. Johnson Jan 2013

Chapter 14 – Evolutionary Algorithms Applied To Electronic-Structure Informatics: Accelerated Materials Design Using Data Discovery Vs. Data Searching, Duane D. Johnson

Ames Laboratory Publications

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 ...