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Material Function Estimation Based on Real Space Observation

Planned Research

Project AreaDiscrete Geometric Analysis for Materials Design
Project/Area Number 17H06469
Research Category

Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionNagoya University

Principal Investigator

Ichiki Akihisa  名古屋大学, 未来社会創造機構, 特任准教授 (40711156)

Co-Investigator(Kenkyū-buntansha) 大関 真之  東北大学, 情報科学研究科, 教授 (80447549)
Project Period (FY) 2017-06-30 – 2022-03-31
Project Status Completed (Fiscal Year 2021)
Budget Amount *help
¥52,130,000 (Direct Cost: ¥40,100,000、Indirect Cost: ¥12,030,000)
Fiscal Year 2021: ¥11,700,000 (Direct Cost: ¥9,000,000、Indirect Cost: ¥2,700,000)
Fiscal Year 2020: ¥11,700,000 (Direct Cost: ¥9,000,000、Indirect Cost: ¥2,700,000)
Fiscal Year 2019: ¥11,700,000 (Direct Cost: ¥9,000,000、Indirect Cost: ¥2,700,000)
Fiscal Year 2018: ¥11,700,000 (Direct Cost: ¥9,000,000、Indirect Cost: ¥2,700,000)
Fiscal Year 2017: ¥5,330,000 (Direct Cost: ¥4,100,000、Indirect Cost: ¥1,230,000)
Keywords統計力学 / 機械学習 / マテリアルズ・インフォマティクス / 最適化問題 / 量子アニーリング / トポロジー / 情報理論 / マテリアルズインフォマティクス / 非線形多体系 / ニューラルネットワーク / ネットワーク・アーキテクチャ / 統計的推定 / 画像処理 / スパース性 / モデル選択 / 物質構造 / トポロジカル超伝導 / 非平衡統計力学 / 物性理論 / 画像
Outline of Final Research Achievements

The use of machine learning for the development of highly functional materials is the main focus of materials informatics. However, for the safety of the materials development, it is necessary to explain the predicted functions of materials in terms of what humans can understand. In this study, we have investigated the relationship between the structure and function of a material, which are two essential elements of human understanding in materials science, and have shown that the three-dimensional structure of a material and the structure of a material suggested by its molecular formula can indeed be used to predict the physical properties that the material will exhibit. We also clarified the trade-off relation between computation time and computation accuracy for a solver of an optimization problem, which typically appears in the learning phase of machine learning. This is expected to lead to the construction of more efficient machine learning algorithms.

Academic Significance and Societal Importance of the Research Achievements

材料開発分野において機械学習の積極的利用の必要性が認識され、マテリアルズ・インフォマティクスという研究領域が開拓されて久しい.一方で、従来の機械学習は大量のデータに合わせた傾向を出力するにとどまり、材料の示す多様な物性を予測できるほどの表現力を獲得していない.また、通常の機械による学習は単なるパラメータの調節にすぎないため、背景にある理論が無視され、材料世界の科学的理解を助ける道具としては不十分である.本研究ではこの困難を解消し安心して機械学習を利用するため、(i)材料物性の理論的理解を助けるための機械学習、(ii)計算結果の精度とそれを得るまでにかかるコストの評価に焦点を当てて研究を行った.

Report

(6 results)
  • 2021 Annual Research Report   Final Research Report ( PDF )
  • 2020 Annual Research Report
  • 2019 Annual Research Report
  • 2018 Annual Research Report
  • 2017 Annual Research Report
  • Research Products

    (61 results)

All 2022 2021 2020 2019 2018 2017 Other

All Int'l Joint Research (1 results) Journal Article (12 results) (of which Int'l Joint Research: 2 results,  Peer Reviewed: 12 results,  Open Access: 7 results) Presentation (42 results) (of which Int'l Joint Research: 17 results,  Invited: 18 results) Book (5 results) Remarks (1 results)

  • [Int'l Joint Research] ケルン大学(ドイツ)

    • Related Report
      2021 Annual Research Report
  • [Journal Article] Discriminant indicators with generalized inversion symmetry2022

    • Author(s)
      Yoshida Tsuneya、Okugawa Ryo、Hatsugai Yasuhiro
    • Journal Title

      Physical Review B

      Volume: 105 Issue: 8 Pages: 085019-085019

    • DOI

      10.1103/physrevb.105.085109

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Rotoinversion-symmetric bulk-hinge correspondence and its applications to higher-order Weyl semimetals2022

    • Author(s)
      Tanaka Yutaro、Takahashi Ryo、Okugawa Ryo、Murakami Shuichi
    • Journal Title

      Physical Review B

      Volume: 105 Issue: 11 Pages: 115119-115119

    • DOI

      10.1103/physrevb.105.115119

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Unveiling quasiparticle dynamics of topological insulators through Bayesian modelling2021

    • Author(s)
      S. Tokuda, S. Souma, K. Segawa, T. Takahashi, Y. Ando, T. Nakanishi, T. Sato
    • Journal Title

      Commun. Phys.

      Volume: 4 Issue: 1 Pages: 170-170

    • DOI

      10.1038/s42005-021-00673-6

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Non-Hermitian band topology with generalized inversion symmetry2021

    • Author(s)
      Okugawa Ryo、Takahashi Ryo、Yokomizo Kazuki
    • Journal Title

      Physical Review B

      Volume: 103 Issue: 20 Pages: 205205-205205

    • DOI

      10.1103/physrevb.103.205205

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Mirror-symmetry-protected dynamical quantum phase transitions in topological crystalline insulators2021

    • Author(s)
      Okugawa Ryo、Oshiyama Hiroki、Ohzeki Masayuki
    • Journal Title

      Physical Review Research

      Volume: 3 Issue: 4 Pages: 043406-043406

    • DOI

      10.1103/physrevresearch.3.043064

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Inequality for Local Energy of Ising Model with Quenched Randomness and Its Application2020

    • Author(s)
      Manaka Okuyama, Masayuki Ohzeki
    • Journal Title

      J. Phys. Soc. Jpn.

      Volume: 89 Issue: 6 Pages: 064704-064704

    • DOI

      10.7566/jpsj.89.064704

    • NAID

      40022254177

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Simple relation between frustration and transition points in diluted spin glasses2020

    • Author(s)
      Ryoji Miyazaki, Yuta Kudo, Masayuki Ohzeki, and Kazuyuki Tanaka
    • Journal Title

      Physical Review E

      Volume: 102 Issue: 1 Pages: 0121351-7

    • DOI

      10.1103/physreve.102.012135

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Probing the universality of topological defect formation in a quantum annealer: Kibble-Zurek mechanism and beyond2020

    • Author(s)
      Bando Yuki、Susa Yuki、Oshiyama Hiroki、Shibata Naokazu、Ohzeki Masayuki、Gomez-Ruiz Fernando Javier、Lidar Daniel A.、Suzuki Sei、del Campo Adolfo、Nishimori Hidetoshi
    • Journal Title

      Physical Review Research

      Volume: 2 Issue: 3 Pages: 0333691-20

    • DOI

      10.1103/physrevresearch.2.033369

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Second-order topological non-Hermitian skin effects2020

    • Author(s)
      Ryo Okugawa, Ryo Takahashi, and Kazuki Yokomizo
    • Journal Title

      Physical Review B

      Volume: 102 Issue: 24 Pages: 241202-241202

    • DOI

      10.1103/physrevb.102.241202

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Diversity of dynamical behaviors due to initial conditions: Extension of the Ott-Antonsen ansatz for identical Kuramoto-Sakaguchi phase oscillators2020

    • Author(s)
      Akihisa Ichiki, Keiji Okumura
    • Journal Title

      Physical Review E

      Volume: 101 Issue: 2 Pages: 022211-022211

    • DOI

      10.1103/physreve.101.022211

    • NAID

      120006845839

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Restored interlaced volumetric imaging increases image quality and scanning speed during intravital imaging in living mice2020

    • Author(s)
      Sogabe Maina、Ohzeki Masayuki、Fujimoto Koji、Sehara‐Fujisawa Atsuko、Nishimura Satoshi
    • Journal Title

      Journal of Biophotonics

      Volume: 13 Issue: 5 Pages: 201960204-201960204

    • DOI

      10.1002/jbio.201960204

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Sparse Modeling in Quantum Many-Body Problems2020

    • Author(s)
      Otsuki Junya、Ohzeki Masayuki、Shinaoka Hiroshi、Yoshimi Kazuyoshi
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 89 Issue: 1 Pages: 012001-012001

    • DOI

      10.7566/jpsj.89.012001

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Presentation] Non-Hermitian topological band structures with generalized inversion symmetry2022

    • Author(s)
      Ryo Okugawa, Ryo Takahashi, and Kazuki Yokomizo
    • Organizer
      APS March Meeting 2022
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] MRIの撮像磁場における目標ラベルパターンのブラックボックス最適化2022

    • Author(s)
      一木輝久、山本詩子
    • Organizer
      新学術領域研究「次世代物質探索のための離散幾何学」領域会議
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] SD-VAEを用いた物質探索2022

    • Author(s)
      一木輝久
    • Organizer
      新学術領域研究「次世代物質探索のための離散幾何学」B01班会議
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 空間反転対称性を用いた非エルミートバンドトポロジーの解析公式2021

    • Author(s)
      奥川亮、高橋亮、横溝和樹
    • Organizer
      日本物理学会 2021年秋季大会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 鏡映対称性に守られた動的量子相転移およびその高次トポロジカル相における例2021

    • Author(s)
      奥川亮、押山広樹、大関真之
    • Organizer
      日本物理学会 2021年秋季大会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Diagnosis of non-Hermitian topological band structures with inversion symmetry2021

    • Author(s)
      Ryo Okugawa
    • Organizer
      International Conference on Discrete Geometric Analysis for material design
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Acceleration of Markov chain Monte Carlo method and its physical origin2021

    • Author(s)
      Akihisa Ichiki
    • Organizer
      International Conference on Discrete Geometric Analysis for Materials Design
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 2種の2次元高次トポロジカル表皮効果2021

    • Author(s)
      奥川亮、高橋亮、横溝和樹
    • Organizer
      日本物理学会 2021年年次大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] トポロジーの道具としての深層学習2021

    • Author(s)
      一木輝久
    • Organizer
      日本物理学会 2021年年次大会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] ノイズ付きResNetの定常状態2021

    • Author(s)
      一木輝久
    • Organizer
      日本物理学会 2021年年次大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] ニューラルネットワークによる結び目の標準化2021

    • Author(s)
      一木輝久
    • Organizer
      ディープラーニングと物理学2020 オンライン
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] Quantum annealing and machine learning - learning and Black-box optimization2020

    • Author(s)
      Masayuki Ohzeki
    • Organizer
      Ellis QPhML 2020
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Quantum annealing, its theory and several applications in industry2020

    • Author(s)
      Masayuki Ohzeki
    • Organizer
      School on Modern Physics
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Quantum Annealing and Its Application to Real World2020

    • Author(s)
      Masayuki Ohzeki
    • Organizer
      ISMVL 2020(IEEE International Symposium on Multiple-Valued Logic)
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Quantum Annealing and its Application to Real Industry2020

    • Author(s)
      Masayuki Ohzeki
    • Organizer
      RIEC International Symposium When AI Meets Human Science: The 4th Tohoku-NTU Symposium on Interdisciplinary AI and Human Studies
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Higher-order topological phases protected by chiral symmetry2020

    • Author(s)
      Ryo Okugawa
    • Organizer
      The Second Tohoku University - RIKEN Joint Workshop: "Math Meets Quantum Materials"
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 大域結合位相振動子系におけるOtt-Antonsen仮説の一般化と初期状態依存した多様な系の振る舞い2020

    • Author(s)
      一木輝久, 奥村圭司
    • Organizer
      日本物理学会第75回年次大会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Optimization Problems in Data Driven Science -Fundamentals and Applications in Materials Informatics-2019

    • Author(s)
      Akihisa Ichiki
    • Organizer
      Material Research Meeting 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Quantum annealing and machine learning - new directions of quantum2019

    • Author(s)
      Masayuki Ohzeki
    • Organizer
      Using Physical Insights for Machine Learning
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Quantum annealing and its application to deep learning - new direction of quantum annealing -2019

    • Author(s)
      Masayuki Ohzeki
    • Organizer
      DLAP2019(Deep Learning And Physics)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 結合振動子系でみられるノイズ誘起カオス同期2019

    • Author(s)
      奥村圭司, 一木輝久
    • Organizer
      日本物理学会2019年秋季大会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Chaotic synchronization induced by external noise in mean-field coupled limit cycle oscillators with two native frequencies2019

    • Author(s)
      Keiji Okumura, Akihisa Ichiki
    • Organizer
      XXXIX Dynamics Days Europe
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 2種類のリミットサイクルの結合系でみられるノイズ誘起カオス同期2019

    • Author(s)
      奥村圭司, 一木輝久
    • Organizer
      電子情報通信学会 非線形問題研究会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Laplacian eigenvalue problem: macroscopic and microscopic energetics for soft matter2019

    • Author(s)
      Akihisa Ichiki
    • Organizer
      Polymers and networks via topology and entanglement
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Laplacian distribution in polymer networks2019

    • Author(s)
      Akihisa Ichiki
    • Organizer
      新学術領域研究「次世代物質探索のための離散幾何学」成果発表会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 基底状態のエネルギーを最小化する空間分割2019

    • Author(s)
      一木輝久, 坂口茂, 福泉麗佳
    • Organizer
      日本物理学会第74回年次大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] ノイズ分散とランクを同時推定するベイズ的動的モード分解2019

    • Author(s)
      徳田悟, 世永公輝, 野々村拓
    • Organizer
      日本物理学会第74回年次大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] STEM画像からの原子位置3次元再構成2019

    • Author(s)
      観山正道, 中島千尋, 大関真之
    • Organizer
      日本物理学会第74回年次大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] リサンプリング分散を用いた圧縮センシングの信頼性評価2019

    • Author(s)
      中島千尋
    • Organizer
      数理工学ワークショップ PythonユーザーのためのGPU入門
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 空間分割とラプラス固有値問題2019

    • Author(s)
      一木輝久
    • Organizer
      研究集会 離散幾何解析とその周辺 2018
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 容器に閉じ込められた物質の界面トポロジー変化2018

    • Author(s)
      一木輝久,坂口茂,福泉麗佳
    • Organizer
      第12回物性科学領域横断研究会(領域合同研究会)
    • Related Report
      2018 Annual Research Report
  • [Presentation] 確率過程による空間の最適分割と自由境界の固有値問題2018

    • Author(s)
      一木輝久
    • Organizer
      第1回物質と情報科学セミナー
    • Related Report
      2018 Annual Research Report
  • [Presentation] 確率過程とパターン形成2018

    • Author(s)
      一木輝久
    • Organizer
      第2回物質と幾何セミナー
    • Related Report
      2018 Annual Research Report
  • [Presentation] Application of Q-Adam to deep neural network for deformation estimation of elastic object2018

    • Author(s)
      Utako Yamamoto, Masayuki Ohzeki, Megumi Nakao, Tetsuya Matsuda
    • Organizer
      7th Adiabatic Quantum Computing Conference 2018
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Application of concept of quantum annealing to deep neural network for deformation estimation of elastic object2018

    • Author(s)
      Utako Yamamoto, Masayuki Ohzeki, Megumi Nakao, and Tetsuya Matsuda
    • Organizer
      Congress Quantum Machine Learning and Biomimetic Quantum Technologies
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] ARPESに対するベイズ的スペクトル分解:バンド分散のモデル選択2018

    • Author(s)
      徳田悟、相馬清吾、佐藤宇史、高橋隆、中西毅
    • Organizer
      日本物理学会第73回年次大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 電子線CTによる原子像再構成における再構成可能性判定2018

    • Author(s)
      中島千尋
    • Organizer
      日本物理学会第73回年次大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 詳細つりあいを破ったMetropolis法の拡張2018

    • Author(s)
      一木輝久、大関真之
    • Organizer
      日本物理学会第73回年次大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] Estimation of Structure-Function Correlation from Observed Materials Images2018

    • Author(s)
      Akihisa Ichiki
    • Organizer
      新学術領域「次世代物質探索のための離散幾何」キックオフワークショップ
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] カーネル法を用いた弾性体の部分観測情報に基づく変形推定2017

    • Author(s)
      山本 詩子、中尾 恵、大関 真之、松田 哲也
    • Organizer
      第56回日本生体医工学会大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] Time-series reconstruction using compressed sensing with ADMM in 2D magnetic resonance spectroscopic imaging2017

    • Author(s)
      Utako YAMAMOTO, Hirohiko IMAI, Kei SANO, Masayuki OHZEKI, Tetsuya MATSUDA, and Toshiyuki TANAKA
    • Organizer
      Time-series reconstruction using compressed sensing with ADMM in 2D magnetic resonance spectroscopic imaging
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Time-series reconstruction using compressed sensing in 2D 1H-13C heteronuclear multiple quantum coherence MRSI2017

    • Author(s)
      Utako YAMAMOTO, Hirohiko IMAI, Kei SANO, Masayuki OHZEKI, Tetsuya MATSUDA, and Toshiyuki TANAKA
    • Organizer
      第45回日本磁気共鳴医学会大会
    • Related Report
      2017 Annual Research Report
  • [Book] マテリアルズ・インフォマティクス開発事例最前線2021

    • Author(s)
      伊藤 聡、田村 亮、津田 宏治、犬丸 啓、折井 靖光、戸田 浩樹、廣瀬 修一、小林 正和、金子 弘昌、田中 譲、藤間 淳、上野 哲朗、小野 寛太、藤本 憲次郎、相見 晃久、一木 輝久、山下 智樹、常行 真司、北井 孝紀、本郷 研太、室野 隆博、前園 涼、森川 達哉、田中 將己、森分 博紀、堀内 佐智雄、石橋 章司、ほか
    • Total Pages
      284
    • Publisher
      エヌ・ティー・エス
    • ISBN
      9784860437084
    • Related Report
      2020 Annual Research Report
  • [Book] 量子コンピュータによる機械学習2020

    • Author(s)
      Maria Schuld、Francesco Petruccione、大関 真之、荒井 俊太、篠島 匠人、高橋 茶子、御手洗 光祐、山城 悠
    • Total Pages
      368
    • Publisher
      共立出版
    • ISBN
      9784320124622
    • Related Report
      2020 Annual Research Report
  • [Book] Pythonで機械学習入門2019

    • Author(s)
      大関真之
    • Total Pages
      256
    • Publisher
      オーム社
    • ISBN
      9784274222863
    • Related Report
      2019 Annual Research Report
  • [Book] 物理学者,機械学習を使う2019

    • Author(s)
      橋本 幸士、大槻 東巳、真野 智裕、斎藤 弘樹、藤田 浩之、安藤 康伸、永井 佑紀、青木 健一、藤田 達大、小林 玉青、大関 真之、久良 尚任、福嶋 健二、村瀬 功一、船井 正太郎、柏 浩司、富谷 昭夫
    • Total Pages
      212
    • Publisher
      朝倉書店
    • ISBN
      9784254131291
    • Related Report
      2019 Annual Research Report
  • [Book] スパースモデリング 理論、アルゴリズム、応用2019

    • Author(s)
      Irina Rish、Genady Ya. Grabarnik、竹澤邦夫、大関真之、高橋茶子、竹田晃人、徳田悟、藤本晃司、安田宗樹
    • Total Pages
      248
    • Publisher
      ジャムハウス
    • ISBN
      9784906768738
    • Related Report
      2019 Annual Research Report
  • [Remarks] 材料観察画像からの機能推定

    • URL

      http://structinfo-matsci.jp

    • Related Report
      2021 Annual Research Report 2020 Annual Research Report 2019 Annual Research Report 2018 Annual Research Report 2017 Annual Research Report

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Published: 2017-07-04   Modified: 2023-01-30  

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