論文

2018年6月28日

Compositional descriptor-based recommender system for the materials discovery

Journal of Chemical Physics
  • Atsuto Seko
  • ,
  • Hiroyuki Hayashi
  • ,
  • Isao Tanaka

148
24
開始ページ
241719
終了ページ
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1063/1.5016210
出版者・発行元
American Institute of Physics Inc.

Structures and properties of many inorganic compounds have been collected historically. However, it only covers a very small portion of possible inorganic crystals, which implies the presence of numerous currently unknown compounds. A powerful machine-learning strategy is mandatory to discover new inorganic compounds from all chemical combinations. Herein we propose a descriptor-based recommender-system approach to estimate the relevance of chemical compositions where crystals can be formed [i.e., chemically relevant compositions (CRCs)]. In addition to data-driven compositional similarity used in the literature, the use of compositional descriptors as a prior knowledge is helpful for the discovery of new compounds. We validate our recommender systems in two ways. First, one database is used to construct a model, while another is used for the validation. Second, we estimate the phase stability for compounds at expected CRCs using density functional theory calculations.

リンク情報
DOI
https://doi.org/10.1063/1.5016210
ID情報
  • DOI : 10.1063/1.5016210
  • ISSN : 0021-9606
  • SCOPUS ID : 85044759699

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