Data-driven exploration of novel inorganic compounds

2021 Fiscal Year Final Research Report

• Project/Area Number: 19K22054
• Research Category: Grant-in-Aid for Challenging Research (Exploratory)
• Allocation Type: Multi-year Fund
• Review Section: Medium-sized Section 26:Materials engineering and related fields
• Research Institution: Kyoto University
• Principal Investigator: TANAKA ISAO 京都大学, 工学研究科, 教授 (70183861)
• Project Period (FY): 2019-06-28 – 2022-03-31
• Keywords: 無機化合物探索 / データ科学 / 合成条件推薦システム / 並列合成実験

Outline of Final Research Achievements

This study developed a data-driven methodology systematically to discover inorganic "yet-to-be-discovered compounds." We carried out the synthesis and analytical experiments to verify it. A tensor decomposition method was adopted to predict successful synthesis conditions. We found two novel compounds based on the prediction. We believe that this unprecedented research combining machine learning and synthesis experiments to discover new inorganic compounds can provide an essential touchstone for the use of materials informatics in the search for new materials and material functions.

Free Research Field

材料基礎科学

Academic Significance and Societal Importance of the Research Achievements

本研究の観点は，従来広く行われてきた物質機能を向上させるための研究とは方向性が異なるものであり，世界的にもほとんど類を見ない挑戦的なものである．
これら要素技術を未知化合物発見の目的に合うように組み合わせ，具体的な方法論として確立できると，新しい材料科学の流れを創り出すことができる．これは材料科学の未踏領域に挑戦する大きなテーマであり，目的が達成できれば，材料科学全般に大きな波及効果を持つ成果になると期待される．