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Procedure for constructing machine learning interatomic potentials

Research Project

Project/Area Number 15H04116
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical properties of metals/Metal-base materials
Research InstitutionKyoto University

Principal Investigator

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

Project Period (FY) 2015-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥16,250,000 (Direct Cost: ¥12,500,000、Indirect Cost: ¥3,750,000)
Fiscal Year 2017: ¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2016: ¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2015: ¥8,060,000 (Direct Cost: ¥6,200,000、Indirect Cost: ¥1,860,000)
Keywords機械学習 / 原子間ポテンシャル / 分子動力学 / 回帰分析 / 第一原理計算 / 線形回帰
Outline of Final Research Achievements

Machine-learning interatomic potential (MLIP) has been of growing interest as a useful method to describe the energetics of systems of interest. In the present study, we examine the accuracy of linearized pairwise MLIPs and angular-dependent MLIPs for 31 elemental metals. Using all of the optimal MLIPs for 31 elemental metals, we show the robustness of the linearized frameworks, the general trend of the predictive power of MLIPs and the limitation of pairwise MLIPs. As a result, we obtain accurate MLIPs for all 31 elements using the same linearized framework. This indicates that the use of numerous descriptors is the most important practical feature for constructing MLIPs with high accuracy. An accurate MLIP can be constructed using only pairwise descriptors for most non-transition metals, whereas it is very important to consider angular-dependent descriptors when expressing interatomic interactions of transition metals.

Report

(4 results)
  • 2017 Annual Research Report   Final Research Report ( PDF )
  • 2016 Annual Research Report
  • 2015 Annual Research Report
  • Research Products

    (25 results)

All 2018 2017 2016 2015

All Journal Article (3 results) (of which Peer Reviewed: 3 results,  Acknowledgement Compliant: 1 results) Presentation (22 results) (of which Int'l Joint Research: 6 results,  Invited: 12 results)

  • [Journal Article] Conceptual and practical bases for the high accuracy of machine learning interatomic potentials: Application to elemental titanium2017

    • Author(s)
      Takahashi, A, Seko, A and Tanaka, I
    • Journal Title

      PHYSICAL REVIEW MATERIALS

      Volume: 1-6 Issue: 6 Pages: 063801-063801

    • DOI

      10.1103/physrevmaterials.1.063801

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Representation of compounds for machine-learning prediction of physical properties2017

    • Author(s)
      Atsuto Seko, Hiroyuki Hayashi, Keita Nakayama, Akira Takahashi, Isao Tanaka
    • Journal Title

      Phys. Rev. B

      Volume: 95 Issue: 14 Pages: 144110-144110

    • DOI

      10.1103/physrevb.95.144110

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First-principles interatomic potentials for ten elemental metals via compressed sensing2015

    • Author(s)
      Seko, A., Takahashi, A. and Tanaka, I.
    • Journal Title

      PHYSICAL REVIEW B

      Volume: 92 Issue: 5 Pages: 054113-054113

    • DOI

      10.1103/physrevb.92.054113

    • NAID

      120005690126

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Presentation] Linearized machine learning interatomic potentials for metals and recommender system for the discovery of unknown materials2018

    • Author(s)
      A. Seko
    • Organizer
      Total Energy and Force Methods Workshop 2018 (Cambridge)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 材料科学データにおける機械学習の応用2018

    • Author(s)
      世古敦人
    • Organizer
      日本物理学会共催シンポジウム(千葉)
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] 単体金属の線形回帰ポテンシャルに対する予測精度の一般的傾向2018

    • Author(s)
      世古 敦人,高橋 亮,田中 功
    • Organizer
      日本金属学会春期大会(千葉)
    • Related Report
      2017 Annual Research Report
  • [Presentation] 大規模構造に対する線形回帰ポテンシャルの高精度化2018

    • Author(s)
      近藤 大介,世古 敦人,田中 功
    • Organizer
      日本金属学会春期大会(千葉)
    • Related Report
      2017 Annual Research Report
  • [Presentation] 材料科学データに対する機械学習手法の応用2017

    • Author(s)
      世古敦人
    • Organizer
      加工プロセスによる材料新機能発現 第176委員会 第33回研究会
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] Applications of machine learning to materials data2017

    • Author(s)
      A. Seko
    • Organizer
      IPAM workshop: Optimization and Optimal Control for Complex Energy and Property Landscapes (Los Angeles)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 材料科学データにおける機械学習の応用2017

    • Author(s)
      世古敦人
    • Organizer
      触媒学会コンピュータの利用研究会セミナー(横浜)
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] 線形回帰を用いたTiの高精度原子間ポテンシャル構築2017

    • Author(s)
      高橋亮,世古敦人,田中功
    • Organizer
      日本金属学会 2017年秋期講演大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 精度保証付き線形回帰原子間ポテンシャルの構築について2017

    • Author(s)
      大槻祐介,高橋亮,世古敦人,田中功
    • Organizer
      日本金属学会 2017年秋期講演大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 材料科学データに対する機械学習の応用2017

    • Author(s)
      世古敦人
    • Organizer
      金属学会シンポジウム「データサイエンスと材料研究開発」
    • Place of Presentation
      東京
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] 材料科学データに対する機械学習手法の応用2017

    • Author(s)
      世古敦人
    • Organizer
      情報・データ科学との連携・融合による物性物理・量子化学の新展開
    • Place of Presentation
      理研AICS
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] 角度項を用いた線形回帰ポテンシャルの構築2017

    • Author(s)
      高橋亮,世古敦人,田中功
    • Organizer
      日本金属学会 2017年春期講演大会
    • Place of Presentation
      首都大学南大沢キャンパス
    • Related Report
      2016 Annual Research Report
  • [Presentation] 単体金属における原子間ポテンシャル関数の線形表現2016

    • Author(s)
      高橋亮,世古敦人,田中功
    • Organizer
      日本金属学会
    • Place of Presentation
      東京理科大学
    • Year and Date
      2016-03-24
    • Related Report
      2015 Annual Research Report
  • [Presentation] First-principles interatomic potentials via compressed sensing2016

    • Author(s)
      Atsuto Seko
    • Organizer
      TMS 2016
    • Place of Presentation
      Nashville, USA
    • Year and Date
      2016-02-18
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Applications of Machine Learning Techniques to First-principles Data2016

    • Author(s)
      Atsuto Seko
    • Organizer
      ENGE 2016
    • Place of Presentation
      Korea, Jeju
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 第一原理計算と機械学習手法を使った材料物性予測2016

    • Author(s)
      世古敦人
    • Organizer
      第26回格子欠陥フォーラム
    • Place of Presentation
      京都市
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] 線形回帰ポテンシャルによる単体金属の物性値予測2016

    • Author(s)
      高橋亮,世古敦人,田中功
    • Organizer
      日本金属学会 2016年秋季講演大会
    • Place of Presentation
      大阪大学
    • Related Report
      2016 Annual Research Report
  • [Presentation] First-principles interatomic potentials via compressed sensing2015

    • Author(s)
      Atsuto Seko
    • Organizer
      MRS Fall meeting 2015
    • Place of Presentation
      Boston, USA
    • Year and Date
      2015-12-02
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 第一原理計算と圧縮センシングによる高精度原子間ポテンシャルの構築2015

    • Author(s)
      世古敦人
    • Organizer
      第6回計算統計物理学研究会
    • Place of Presentation
      名古屋大学
    • Year and Date
      2015-11-21
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] First-principles interatomic potentials via compressed sensing2015

    • Author(s)
      Atsuto Seko
    • Organizer
      The 18th Asian Workshop on First-Principles Electronic Structure Calculations
    • Place of Presentation
      東京大学
    • Year and Date
      2015-11-10
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 第一原理計算の線形回帰による原子間ポテンシャル構築:多体間相互作用の寄与2015

    • Author(s)
      高橋亮,世古敦人,田中功
    • Organizer
      日本金属学会
    • Place of Presentation
      九州大学
    • Year and Date
      2015-09-17
    • Related Report
      2015 Annual Research Report
  • [Presentation] 第一原理計算と圧縮センシングによる高精度原子間ポテンシャルの構築2015

    • Author(s)
      世古敦人,高橋亮,田中功
    • Organizer
      日本金属学会
    • Place of Presentation
      九州大学
    • Year and Date
      2015-09-17
    • Related Report
      2015 Annual Research Report

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Published: 2015-04-16   Modified: 2019-03-29  

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