4.8 Review

Machine learning in materials science

Journal

INFOMAT
Volume 1, Issue 3, Pages 338-358

Publisher

WILEY
DOI: 10.1002/inf2.12028

Keywords

data processing; deep learning; machine learning; modeling; validation

Funding

  1. China Postdoctoral Science Foundation [2017M620694]
  2. National Postdoctoral Program for Innovative Talents [BX201700040]
  3. National Natural Science Foundation of China [61622406, 61571415]
  4. National Key Research and Development Program of China [2017YFA0207500, 2016YFB0700700]
  5. Strategic Priority Research Program of Chinese Academy of Sciences [XDB30000000]
  6. Beijing Academy of Quantum Information Sciences [Y18G04]

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Traditional methods of discovering new materials, such as the empirical trial and error method and the density functional theory (DFT)-based method, are unable to keep pace with the development of materials science today due to their long development cycles, low efficiency, and high costs. Accordingly, due to its low computational cost and short development cycle, machine learning is coupled with powerful data processing and high prediction performance and is being widely used in material detection, material analysis, and material design. In this article, we discuss the basic operational procedures in analyzing material properties via machine learning, summarize recent applications of machine learning algorithms to several mature fields in materials science, and discuss the improvements that are required for wide-ranging application.

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