| 研究課題/領域番号 |
21K14396
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| 研究機関 | 北陸先端科学技術大学院大学 |
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研究代表者 |
NGUYEN DuongNguyen 北陸先端科学技術大学院大学, 先端科学技術研究科, 助教 (20879978)
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| 研究期間 (年度) |
2021-04-01 – 2024-03-31
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| キーワード | materials discovery / rare-earths magnets / evidence-based theory |
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| 研究実績の概要 |
The research project has been process with three main achievements:
(1) develop an active learning framework in investigating the structure-stability of SmFe12 family magnets (published in MRS Bulletin Impact). (2) develop an Evidence-based similarity measure for materials science data (published in J. Appl. Phys.) (3) develop a Machine Learning-aided Genetic algorithm to investigate the stability SmFe12 based magnets (published in J. Appl. Phys.)
From data contribution aspect, published articles in (1) and (3) provided systematic quantum calculation datasets for SmFe12 magnets and framework for higher efficiency data calculation. From theoretical contribution aspect, article in (2) investigated a new method bridging between Dempster theory of evidence to investigate materials science data.
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| 現在までの達成度 (区分) |
現在までの達成度 (区分)
1: 当初の計画以上に進展している
理由
The grant focuses on building a query-and-learn framework to accelerate materials discovery process using interpretable machine learning systems. We clarify the process via the following points:
1- regarding the proposed query-and-learn framework: We have built two calculation infrastructures integrated machine learning and well-known quantum-based calculation methods (VASP and USPEX), which is capable of iteratively calculating new data to investigate a certain materials family
2- regarding accelerating the materials discovery process: lowering calculation resources was performed via our proposed framework
3- regarding interpretable ability: all proposed frameworks introduced methods for researchers to be able to monitor and understand the materials discovery process from multiple viewpoints
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| 今後の研究の推進方策 |
In the future, we continue focus on improving the proposed framework to (1) increasing the efficiency of calculation resource (2) providing higher quality data via extracting more meaningful structure-stability relationship
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| 次年度使用額が生じた理由 |
Since the research results have initially shown efficiency, we need to hire more human resources to finalize and optimize the calculation system, post-processing, and writing of scientific articles. A calculation system also needs to expand to run for further materials family.
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