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Material search based on complex network analysis

Planned Research

Project AreaDiscrete Geometric Analysis for Materials Design
Project/Area Number 17H06468
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 InstitutionRikkyo University (2019-2021)
The University of Tokyo (2017-2018)

Principal Investigator

Ohnishi Takaaki  立教大学, 人工知能科学研究科, 教授 (10376387)

Co-Investigator(Kenkyū-buntansha) 高橋 数冴  東京大学, 医科学研究所, 助教 (00909385)
久野 遼平  東京大学, 大学院情報理工学系研究科, 講師 (60725018)
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高分子ブロック共重合体 / 相分離構造 / エラストマー / 中心性 / 架橋 / マルチフラクタル / 複雑ネットワーク / 化合物空間 / ミクロ相分離 / 結晶性高分子 / 広角X線回折 / 小角X線散乱 / ランダムフォレスト / 生分解性 / 数理工学 / ソフトコンピューティング / トポロジー / 高分子構造・物性 / ハイパフォーマンス・コンピューティング / 一般化次元 / 重み付きネットワーク / 生物活性 / ケモインフォマティクス / コミュニティ抽出 / 構造・機能材料 / 化合物フィンガープリント / 計算物理
Outline of Final Research Achievements

We quantitatively evaluated the structural heterogeneity of elastomers based on complex network to describe the elastic properties. It was determined that a unified parameter with topological and spatial information universally describes some parameters related to the stresses. This approach enables us to uncover the role of individual crosslinking points for the stresses, even in complicated structures. By analyzing the weighted network structure of elastomers, we found that how the centrality of each node changes during elongation was significantly affected by the concentration under which crosslinking reaction was carried out. We attempted to quantify the shape of various metastable morphologies of microphase separation in block copolymers that can be observed in a computer simulation. We showed that the size of the largest connected component and the indicators relating to the multifractal analysis were strongly correlated with the free energy of the metastable structures.

Academic Significance and Societal Importance of the Research Achievements

複雑ネットワーク科学を応用してエラストマーの架橋点の空間上の位置とネットワーク上の位置の両方を考慮した新たな中心性指標を開発したことで,応力の統一的記述が可能になり,架橋点の応力への寄与や応力が集中する分子鎖の推定を実現した.ミクロ相分離の複雑な構造をマルチフラクタルで特徴づける手法を開発し,特異性指数や一般化次元などのマルチフラクタル指標が力学物性や自由エネルギーに関係していることを見出した.ミクロ相分離の構造情報のみから応力特性や自由エネルギーをある程度予測することが可能となり,計算コストの高いブロックコポリマーのシミュレーションにおけるパラメータ探索の効率化につながった.

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

    (31 results)

All 2021 2020 2019 2018

All Journal Article (11 results) (of which Peer Reviewed: 9 results,  Open Access: 7 results) Presentation (20 results) (of which Int'l Joint Research: 8 results,  Invited: 3 results)

  • [Journal Article] Change of Weighted Network Structure of Elastomer during Uniaxial Elongation2021

    • Author(s)
      ITO Mariko I.、AMAMOTO Yoshifumi、OHNISHI Takaaki,
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 20 Issue: 3 Pages: 89-91

    • DOI

      10.2477/jccj.2021-0040

    • NAID

      130008122395

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Prediction of Stress-Strain Curve of Block Copolymers Using Transfer Learning of 3D Convolutional Neural Network.2021

    • Author(s)
      川口裕靖, 伊藤真利子, 青柳岳司, 大西立顕
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 20 Issue: 3 Pages: 100-102

    • DOI

      10.2477/jccj.2021-0037

    • NAID

      130008122399

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Random Forest Analysis of X-ray Diffraction and Scattering Data on Crystalline Polymer2021

    • Author(s)
      TAKAHASHI Kazuki K.、AMAMOTO Yoshifumi、KIKUTAKE Hiroteru、ITO Mariko I.、TAKAHARA Atsushi、 OHNISHI Takaaki
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 20 Issue: 3 Pages: 103-105

    • DOI

      10.2477/jccj.2021-0042

    • NAID

      130008122394

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] 高分子の高次構造特徴量ー物性相関としてのサイバーポリマー2021

    • Author(s)
      天本義史, 菊武裕晃, 大西立顕
    • Journal Title

      高分子

      Volume: 70 Pages: 133-134

    • Related Report
      2020 Annual Research Report
  • [Journal Article] Largest Connected Component and Free Energy of Microphase Separated Structures.2020

    • Author(s)
      KAWAGUCHI Hironobu、ITO Mariko I.、YAMANAKA Sadato、AOYAGI Takeshi、OHNISHI Takaaki
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 19 Issue: 4 Pages: 136-138

    • DOI

      10.2477/jccj.2021-0001

    • NAID

      130008021858

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Complex Network Representation of the Structure-Mechanical Property Relationships in Elastomers with Heterogeneous Connectivity2020

    • Author(s)
      Amamoto Yoshifumi、Kojio Ken、Takahara Atsushi、Masubuchi Yuichi、Ohnishi Takaaki
    • Journal Title

      Patterns

      Volume: 1 Issue: 8 Pages: 100135-100135

    • DOI

      10.1016/j.patter.2020.100135

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Weighted Network Analysis for Computer-Aided Drug Discovery2020

    • Author(s)
      Mariko I. Ito, Takaaki Ohnishi
    • Journal Title

      In: Czarnowski I., Howlett R., Jain L. (eds) Intelligent Decision Technologies. IDT 2020. Smart Innovation, Systems and Technologies

      Volume: 193 Pages: 27-36

    • DOI

      10.1007/978-981-15-5925-9_3

    • ISBN
      9789811559242, 9789811559259
    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Topological Data Analysis of Microdomain Patterns of Block Copolymer2020

    • Author(s)
      Y. Mototake, S. Yamanaka, T. Aoyagi, T. Ohnishi, K. Fukumizu
    • Journal Title

      Proceedings of the 2020 International Symposium on Nonlinear Theory and its Applications (NOLTA2020)

      Volume: - Pages: 517-520

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] uantification of microphase separated structures from the viewpoint of multifractal2020

    • Author(s)
      Mariko I. Ito, Sadato Yamanaka, Takeshi Aoyagi, Takaaki Ohnishi
    • Journal Title

      Proceedings of the 2020 International Symposium on Nonlinear Theory and its Applications (NOLTA2020)

      Volume: - Pages: 480-483

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Multifractal Analysis of Microphase Separated Structure in Block Copolymers2019

    • Author(s)
      ITO Mariko I.、YAMANAKA Sadato、AOYAGI Takeshi、OHNISHI Takaaki
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 18 Issue: 5 Pages: 214-216

    • DOI

      10.2477/jccj.2019-0043

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] 化合物空間の重み付きネットワーク解析2019

    • Author(s)
      伊藤真利子, 大西立顕
    • Journal Title

      ケモインフォマティクス討論会予稿集

      Volume: 2019

    • Related Report
      2019 Annual Research Report
    • Open Access
  • [Presentation] Relationship between multifractal and physical properties of microphase separated structure in block copolymers2021

    • Author(s)
      Mariko Ito
    • Organizer
      International Conference on Discrete Geometric Analysis for Materials Design
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Change of network structure of elastomers under elongation2021

    • Author(s)
      Mariko Ito, Yoshifumi Amamoto, Takaaki Ohnishi
    • Organizer
      Conference on Complex Systems 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] エラストマーの一軸伸長における架橋点間距離の変化のネットワーク構造依存性2021

    • Author(s)
      伊藤真利子, 天本義史, 大西立顕
    • Organizer
      日本コンピュータ化学会2021春季大会
    • Related Report
      2021 Annual Research Report
  • [Presentation] ブロック共重合体の自由エネルギーに関わるミクロ相分離構造の定量化2021

    • Author(s)
      川口裕靖, 伊藤真利子, 山中貞人, 青柳岳司, 大西立顕
    • Organizer
      日本物理学会第76回年次大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] X線散乱・回折データの機械学習による結晶性高分子の物性に関わる階層構造の解析2021

    • Author(s)
      髙橋数冴,天本義史,菊武裕晃,伊藤真利子,高原淳,大西立顕
    • Organizer
      NANOSPEC2021
    • Related Report
      2020 Annual Research Report
  • [Presentation] マルチフラクタル解析によるミクロ相分離構造の特徴づけ2020

    • Author(s)
      伊藤真利子, 山中貞人, 青柳岳司, 大西立顕
    • Organizer
      日本物理学会2020年秋季大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] Minimum spanning tree of biologically relevant chemical space2020

    • Author(s)
      Mariko Ito, Takaaki Ohnishi
    • Organizer
      NetSci-X 2020
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Structural feature extraction on chemical space by clustering and network analysis2019

    • Author(s)
      Mariko Ito, Takaaki Ohnishi
    • Organizer
      Materials Research Meeting 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Investigation on a more appropriate network representation of chemical subspaces2019

    • Author(s)
      Mariko Ito, Takaaki Ohnishi
    • Organizer
      15th German Conference on Cheminformatics
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Dimension Reduction of Molecular Fingerprints2019

    • Author(s)
      Takaaki Ohnishi, Mariko Ito
    • Organizer
      Conference on Complex Systems 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 複雑ネットワークとデータサイエンスを活用した高分子計算機科学の可能性2019

    • Author(s)
      大西立顕
    • Organizer
      高分子計算機科学研究会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] ブロック共重合体のミクロ相分離構造に対するマルチフラクタル解析2019

    • Author(s)
      伊藤真利子,山中貞人,青柳岳司,大西立顕
    • Organizer
      日本コンピュータ化学会2019年秋季年会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 化合物の生物活性予測に最適なフィンガープリント表現2019

    • Author(s)
      大西立顕,伊藤真利子
    • Organizer
      日本コンピュータ化学会2019年秋季年会
    • Related Report
      2019 Annual Research Report
  • [Presentation] ネットワーク解析による架橋高分子の構造物性相関2019

    • Author(s)
      天本義史,大西立顕
    • Organizer
      日本物理学会第74回年次大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 化学反応データベースを用いた逆合成経路探索のための化合物のグラフ表現2019

    • Author(s)
      大西立顕,福島真太朗
    • Organizer
      日本物理学会第74回年次大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 領域知識創出のためのビッグデータ活用2019

    • Author(s)
      大西立顕
    • Organizer
      第8回計算社会科学とその周辺セミナー
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 化合物空間の幾何学的特徴を使ったクラスタリング2019

    • Author(s)
      伊藤真利子,大西立顕
    • Organizer
      日本物理学会2019年秋季大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 化合物フィンガープリントの次元削減2019

    • Author(s)
      大西立顕
    • Organizer
      日本物理学会2019年秋季大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] The topological features of fingerprint space and its application to the efficient retrosynthetic analysis2019

    • Author(s)
      Mariko Ito, Takaaki Ohnishi
    • Organizer
      Conference on Complex Systems 2019
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Three State Model for Temporal Network Change Detection2018

    • Author(s)
      Chikara Mizokami, Takaaki Ohnishi
    • Organizer
      NetSci-X 2018: International School and Conference on Network Science
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research

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

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