Discovery and Optimization of Materials Using Evolutionary Approaches
Abstract
Materials science is undergoing a revolution, generating valuable new materials such as flexible solar panels, biomaterials and printable tissues, new catalysts, polymers, and porous materials with unprecedented properties. However, the number of potentially accessible materials is immense. Artificial evolutionary methods such as genetic algorithms, which explore large, complex search spaces very efficiently, can be applied to the identification and optimization of novel materials more rapidly than by physical experiments alone. Machine learning models can augment experimental measurements of materials fitness to accelerate identification of useful and novel materials in vast materials composition or property spaces. This review discusses the problems of large materials spaces, the types of evolutionary algorithms employed to identify or optimize materials, and how materials can be represented mathematically as genomes, describes fitness landscapes and mutation operators commonly employed in materials evolution, and provides a comprehensive summary of published research on the use of evolutionary methods to generate new catalysts, phosphors, and a range of other materials. The review identifies the potential for evolutionary methods to revolutionize a wide range of manufacturing, medical, and materials based industries.
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- Authors
- Le, T. C., & Winkler, D. A.
- Affiliations
- Commonwealth Scientific and Industrial Research Organisation (AU)
- Corresponding author
- Winkler, David A.
- Venue
- Chemical Reviews
- Publisher
- American Chemical Society (ACS)
- Published
- 2016-05-12
- Volume
- 116
- Issue
- 10
- Pages
- 6107-6132
- ISSN
- 0009-2665 (ISSN-L)
- 1520-6890
- OpenAlex
- W2383894479
- Cited by
- 204
- References
- 86
- Citations by year
- 2026: 18 · 2025: 20 · 2024: 14 · 2023: 18 · 2022: 20 · 2021: 20 · 2020: 32 · 2019: 26 · 2018: 17 · 2017: 12 · 2016: 7
- FWCI
- 0.82
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Chemical Reviews (publishedVersion)
- PubMed (publishedVersion)
- RMIT Research Repository (RMIT University Library) (submittedVersion)
- Figshare (submittedVersion)
- Topics
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Physical Sciences › Computer Science › Artificial Intelligence › Evolutionary Algorithms and Applications
- Physical Sciences › Materials Science › Materials Chemistry › Material Selection and Properties
- Keywords
- materials discovery, material optimization, artificial evolution, genetic algorithm, evolutionary algorithms, machine learning, mutation operator, catalysts, phosphors
- MeSH terms
- Machine Learning, Catalysis, Computer Simulation, Engineering, Membranes, Artificial, Oxides, Neural Networks, Computer, Computer-Aided Design, Metals, Heavy, Nanoparticles
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