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Recommender system for discovering new inorganic compounds

Research Project

Project/Area Number 18K18942
Research Category

Grant-in-Aid for Challenging Research (Exploratory)

Allocation TypeMulti-year Fund
Review Section Medium-sized Section 26:Materials engineering and related fields
Research InstitutionKyoto University

Principal Investigator

Seko Atsuto  京都大学, 工学研究科, 准教授 (10452319)

Project Period (FY) 2018-06-29 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥5,460,000 (Direct Cost: ¥4,200,000、Indirect Cost: ¥1,260,000)
Fiscal Year 2019: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2018: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Keywords推薦システム / 無機化合物 / 機械学習 / 新規化合物 / 結晶化学 / データベース / 固体化学
Outline of Final Research Achievements

In this study, the relevance of chemical compositions where stable crystals can be formed, i.e., chemically relevant compositions (CRCs) was predicted. Herein we adopt recommender system approaches to estimate CRCs. This approach significantly accelerates the discovery of currently unknown CRCs that are not present in the training database.

Academic Significance and Societal Importance of the Research Achievements

料科学と機械学習の融合により材料研究の加速を目指す「材料インフォマティクス」が国内外において行われ始めており,申請者はこの分野において,最先端の研究を行っている.本研究は,材料科学に推薦システムのアプローチを応用する試みであり,材料科学と機械学習の融合による挑戦的研究である.本研究は,材料インフォマティクスという新しい学術領域に貢献する.
また,推薦システムによる方法論により,100億もの候補全組成に対して,合成可能性の情報を定量的に与えることができる.よって,本研究は,合成可能性のある化学組成をリストアップすることができるものであり,これまでの材料探索の体系を変える可能性がある.

Report

(3 results)
  • 2019 Annual Research Report   Final Research Report ( PDF )
  • 2018 Research-status Report
  • Research Products

    (2 results)

All 2019 2018

All Journal Article (2 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 1 results)

  • [Journal Article] Recommender System of Successful Processing Conditions for New Compounds Based on a Parallel Experimental Data Set2019

    • Author(s)
      Hayashi Hiroyuki、Hayashi Katsuyuki、Kouzai Keita、Seko Atsuto、Tanaka Isao
    • Journal Title

      Chemistry of Materials

      Volume: 31 Issue: 24 Pages: 9984-9992

    • DOI

      10.1021/acs.chemmater.9b01799

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Progress in nanoinformatics and informational materials science2018

    • Author(s)
      A. Seko, K. Toyoura, S. Muto, T. Mizoguchi and S. Broderick
    • Journal Title

      MRS Bulletin

      Volume: 43

    • Related Report
      2018 Research-status Report
    • Int'l Joint Research

URL: 

Published: 2018-07-25   Modified: 2021-02-19  

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