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Computational design of functional core using informatics approaches

Planned Research

Project AreaNew Materials Science on Nanoscale Structures and Functions of Crystal Defect Cores
Project/Area Number 19H05787
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 InstitutionThe University of Tokyo

Principal Investigator

Mizoguchi Teruyasu  東京大学, 生産技術研究所, 教授 (70422334)

Co-Investigator(Kenkyū-buntansha) 世古 敦人  京都大学, 工学研究科, 准教授 (10452319)
豊浦 和明  京都大学, 工学研究科, 准教授 (60590172)
柴田 基洋  東京大学, 生産技術研究所, 助教 (40780151)
Project Period (FY) 2019-06-28 – 2024-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥130,000,000 (Direct Cost: ¥100,000,000、Indirect Cost: ¥30,000,000)
Fiscal Year 2023: ¥21,450,000 (Direct Cost: ¥16,500,000、Indirect Cost: ¥4,950,000)
Fiscal Year 2022: ¥24,700,000 (Direct Cost: ¥19,000,000、Indirect Cost: ¥5,700,000)
Fiscal Year 2021: ¥26,000,000 (Direct Cost: ¥20,000,000、Indirect Cost: ¥6,000,000)
Fiscal Year 2020: ¥24,050,000 (Direct Cost: ¥18,500,000、Indirect Cost: ¥5,550,000)
Fiscal Year 2019: ¥33,800,000 (Direct Cost: ¥26,000,000、Indirect Cost: ¥7,800,000)
Keywords機械学習 / 機能コア / 格子欠陥 / 界面 / 転位 / 第一原理計算 / 計測インフォマティクス / マテリアルズインフォマティクス / 表面 / 計測インフォマティックス / プロセスインフォマティックス / 機械学習ポテンシャル / 透過型電子顕微鏡 / 情報科学 / シミュレーション / ナノ計測 / インフォマティックス
Outline of Research at the Start

本計画班では,機能コアの構造決定と原子移動経路決定に関する手法を開発する.本計画班で開発した手法を活用し,他班と連携することで機能コアの構造と物性を効率的かつ系統的に決定する.機能コアに関するすべての情報をデータベース化し解析することで,機能コアの物性設計モデルを構築する.本計画班で行う具体的な研究内容は以下のようになっている.
(1) 情報科学手法を活用した機能コア構造・物性決定法の開発
(2) 機能コア物性設計モデルの構築
以上により,「機能コアインフォマティクス」の確立を目指す.

Outline of Final Research Achievements

We have achieved significant results in the development and analysis of methods utilizing machine learning. First, we improved computational and analytical efficiency by tens of thousands of times using machine learning potentials, contributing to the exploration of crystal structures and the study of silicon thermal function cores in collaboration with other teams. Additionally, we elucidated the structure-function correlation of lattice defects and developed efficient property prediction methods. Furthermore, we established high-precision analysis methods for ion functional cores, enabling data-driven exploration of new materials using functional cores in collaboration with the other teams. Moreover, we advanced the field of measurement informatics in cooperation with the other teams. The codes and databases developed by us have been widely released, providing valuable resources to the research community and promoting further advancements in functional-core materials science.

Academic Significance and Societal Importance of the Research Achievements

本研究は,機械学習ポテンシャルを用いた材料開発の効率化により,迅速な材料発見と環境負荷の低減という社会的課題の解決に寄与している.計測インフォマティクス手法の開発を通じて,精度の高いデータ解析が可能となり,材料分析が加速された.公開されたデータベースやコードは多くの研究者に利用され,イノベーションを促進することが期待される.さらに,機械学習ポテンシャルの開発により,格子欠陥の構造機能相関を明らかにし,高精度なイオン機能コア解析手法やデータ駆動型の新材料探索手法が確立された.これにより,学術界の研究手法の高度化と新しい機能コア学理の構築に貢献した.

Report

(6 results)
  • 2023 Annual Research Report   Final Research Report ( PDF )
  • 2022 Annual Research Report
  • 2021 Annual Research Report
  • 2020 Annual Research Report
  • 2019 Annual Research Report
  • Research Products

    (271 results)

All 2024 2023 2022 2021 2020 2019 Other

All Int'l Joint Research (7 results) Journal Article (76 results) (of which Int'l Joint Research: 2 results,  Peer Reviewed: 76 results,  Open Access: 40 results) Presentation (177 results) (of which Int'l Joint Research: 52 results,  Invited: 86 results) Book (4 results) Remarks (7 results)

  • [Int'l Joint Research] Draham University(英国)

    • Related Report
      2023 Annual Research Report
  • [Int'l Joint Research] POSTECH/Yonsei Unviersity/Pusan National University(韓国)

    • Related Report
      2023 Annual Research Report
  • [Int'l Joint Research] ORNL(米国)

    • Related Report
      2023 Annual Research Report
  • [Int'l Joint Research] TelAviv University(イスラエル)

    • Related Report
      2023 Annual Research Report
  • [Int'l Joint Research] Draham University(英国)

    • Related Report
      2022 Annual Research Report
  • [Int'l Joint Research] 蘇州大学(中国)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] オスロ大学(ノルウェー)

    • Related Report
      2021 Annual Research Report
  • [Journal Article] Full automation of point defect detection in transition metal dichalcogenides through a dual mode deep learning algorithm2024

    • Author(s)
      Dong-Hwan Yang, Yu-Seong Chu, Odongo Francis Ngome Okello, Seung-Young Seo, Gunho Moon, Kwang Ho Kim, Moon-Ho Jo, Dongwon Shin, Teruyasu Mizoguchi, Sejung Yang, Si-Young Choi
    • Journal Title

      Mater. Horizon

      Volume: 11 Issue: 3 Pages: 747-757

    • DOI

      10.1039/d3mh01500a

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Atomistic Probing of Defect-Engineered 2H-MoTe2 Monolayers2024

    • Author(s)
      O. Okello, SY. Seo, J. Park, DH. Yang, D. Shin, YS. Chu, S. Yang, T. Mizoguchi, MH. Jo; SY. Choi
    • Journal Title

      ACS Nano

      Volume: 18 Issue: 9 Pages: 6927-6935

    • DOI

      10.1021/acsnano.3c08606

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Lightweight and high-precision materials property prediction using pre-trained Graph Neural Networks and its application to small dataset2024

    • Author(s)
      K. Nishio, K. Shibata, and T. Mizoguchi
    • Journal Title

      Appl. Phys. Exp.

      Volume: 17 Issue: 3 Pages: 037002-037002

    • DOI

      10.35848/1882-0786/ad2a06

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Combinatorial characterization of metastable luminous silver cations2024

    • Author(s)
      H. Masai, M. Koshimizu, H. Kawamoto, S. Maruyama, Y. Matsumoto, C. Takahashi, H. Setoyama, and T. Mizoguchi
    • Journal Title

      Scientific Reports

      Volume: 14

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] LCAONet: Message-passing with physically optimized atomic basis functions2024

    • Author(s)
      K. Nishio, K. Shibata, and T. Mizoguchi
    • Journal Title

      arXiv

      Volume: 2402 Pages: 11-11

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Microscopic chemical characterization of epoxy resin with scanning transmission electron microscopy ? electron energy-loss spectroscopy2024

    • Author(s)
      Huang Hsin-Hui、Miyata Tomohiro、Sato Yohei K.、Mizoguchi Teruyasu、Jinnai Hiroshi、Yoshida Kaname
    • Journal Title

      Micron

      Volume: 180 Pages: 103623-103623

    • DOI

      10.1016/j.micron.2024.103623

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Effect of inorganic material surface chemistry on structures and fracture behaviours of epoxy resin2024

    • Author(s)
      T. Miyata, Y. Sato, HF, Wang, A. Kumagai, Y. Kawagoe, K. Shirasu, S. Kinoshita, K. Yoshida, HH Huang, T. Okabe, M. Mizukami, K. Hagita, T. Mizoguchi, and H. Jinnnai
    • Journal Title

      Nature Comm

      Volume: 15

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] A guideline for searching for stable grain boundary structure by utilizing crystallographic information: A method based on non-identical termination2023

    • Author(s)
      Y. Hata, YS. Xie, K. Shibata, and T. Mizoguchi
    • Journal Title

      Journal of the Ceramic Society of Japan

      Volume: 131 Issue: 10 Pages: 738-745

    • DOI

      10.2109/jcersj2.23019

    • ISSN
      1348-6535, 1882-0743
    • Year and Date
      2023-10-01
    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Efficient global crystal structure prediction using polynomial machine learning potential in the binary Al–Cu alloy system2023

    • Author(s)
      H. Wakai, A. Seko, I. Tanaka
    • Journal Title

      Journal of the Ceramic Society of Japan

      Volume: 131 Issue: 10 Pages: 762-766

    • DOI

      10.2109/jcersj2.23053

    • ISSN
      1348-6535, 1882-0743
    • Year and Date
      2023-10-01
    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Global structure optimization following imaginary phonon modes accelerated by machine learning potentials in Cu, Ag, and Au2023

    • Author(s)
      Naruse Takuya、Seko Atsuto、Tanaka Isao
    • Journal Title

      Journal of the Ceramic Society of Japan

      Volume: 131 Issue: 10 Pages: 746-750

    • DOI

      10.2109/jcersj2.23056

    • ISSN
      1348-6535, 1882-0743
    • Year and Date
      2023-10-01
    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A kinetic Monte Carlo study for Haven ratio of proton transport in perovskite ceramics2023

    • Author(s)
      K. Toyoura, T. Takahashi
    • Journal Title

      Journal of the Ceramic Society of Japan

      Volume: 131 Issue: 10 Pages: 731-737

    • DOI

      10.2109/jcersj2.23020

    • ISSN
      1348-6535, 1882-0743
    • Year and Date
      2023-10-01
    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A defect formation mechanism induced by structural reconstruction of a well-known silicon grain boundary2023

    • Author(s)
      YS. Xie, K. Shibata, and T. Mizoguchi
    • Journal Title

      Acta Mater.

      Volume: 250 Pages: 118827-118827

    • DOI

      10.1016/j.actamat.2023.118827

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Tensile strength of a transverse grain boundary in a single-walled carbon nanotube2023

    • Author(s)
      YS. Xie, K. Shibata, and T. Mizoguchi
    • Journal Title

      J. Ceram. Soc. Jpn.

      Volume: 131 Pages: 621-627

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Possible New Graphite Intercalation Compounds for Superconductors and Charge Density Wave Materials: Systematic Simulations with Various Intercalants Using a van der Waals Density Functional Method2023

    • Author(s)
      N. Kawaguchi, K. Shibata, and T. Mizoguchi
    • Journal Title

      . Phys. Chem. C

      Volume: 127 Issue: 20 Pages: 9833-9843

    • DOI

      10.1021/acs.jpcc.3c01073

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Prediction of the Ground State Electronic Structure from Core-loss Spectra of Organic Molecules by Machine Learning2023

    • Author(s)
      PY. Chen, K. Shibata, K. Hagita, T. Miyata, and T. Mizoguchi
    • Journal Title

      J. Phys. Chem. Lett.

      Volume: 14 Issue: 20 Pages: 4858-4865

    • DOI

      10.1021/acs.jpclett.3c00142

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Twist-induced interlayer charge buildup in a WS2 bilayer revealed by electron Compton scattering and density functional theory2023

    • Author(s)
      A Talmantaite, Y Xie, A Cohen, PK Mohapatra, A Ismach, T Mizoguchi, SJ Clark, BG Mendis
    • Journal Title

      Phys. Rev. B

      Volume: 107

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] A lithium superionic conductor for millimeter-thick battery electrode2023

    • Author(s)
      Y. Lee, S. Song, H. Kim, K. Nomoto, H. Kim, X. Sun, S. Hori, K. Suzuki, N. Matsui, M. Hirayama, T. Mizoguchi, T. Saito, T. Kamiyama, and R. Kanno
    • Journal Title

      Science

      Volume: 381 Issue: 6653 Pages: 50-53

    • DOI

      10.1126/science.add7138

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] 機械学習を活用した界面および表面の構造解析と物性予測2023

    • Author(s)
      溝口照康
    • Journal Title

      セラミックス

      Volume: Vol.58, 11月号 Pages: 732-736

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 機械学習を利用した電子・X線分光からの物性予測2023

    • Author(s)
      溝口照康
    • Journal Title

      科学と工業

      Volume: Vol.97,12月号 Pages: 357-364

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Tutorial: Systematic development of polynomial machine learning potentials for elemental and alloy systems2023

    • Author(s)
      Seko Atsuto
    • Journal Title

      Journal of Applied Physics

      Volume: 133 Issue: 1 Pages: 011101-011101

    • DOI

      10.1063/5.0129045

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Structure search method for atomic clusters based on the dividing rectangles algorithm,2023

    • Author(s)
      K. Kanayama, A. Seko, K. Toyoura
    • Journal Title

      Phys. Rev. E

      Volume: 108 Issue: 3 Pages: 035303-035303

    • DOI

      10.1103/physreve.108.035303

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Multihill strategy in metadynamics for interstitial diffusion in crystals,2023

    • Author(s)
      K. Toyoura
    • Journal Title

      Phys. Rev. B

      Volume: 108 Issue: 13

    • DOI

      10.1103/physrevb.108.134113

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ceramic science of crystal defect cores2022

    • Author(s)
      Matsunaga Katsuyuki、Yoshiya Masato、Shibata Naoya、Ohta Hiromichi、Mizoguchi Teruyasu
    • Journal Title

      Journal of the Ceramic Society of Japan

      Volume: 130 Issue: 8 Pages: 648-667

    • DOI

      10.2109/jcersj2.22080

    • ISSN
      1348-6535, 1882-0743
    • Year and Date
      2022-08-01
    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Modeling of materials and its applications using density functional theory calculation and machine learning2022

    • Author(s)
      世古 敦人
    • Journal Title

      Oyo Buturi

      Volume: 91 Issue: 2 Pages: 77-81

    • DOI

      10.11470/oubutsu.91.2_77

    • NAID

      130008149721

    • ISSN
      0369-8009, 2188-2290
    • Year and Date
      2022-02-01
    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A brute-force code searching for cell of non-identical displacement for CSL grain boundaries and interfaces2022

    • Author(s)
      Xie Yaoshu、Shibata Kiyou、Mizoguchi Teruyasu
    • Journal Title

      Computer Physics Communications

      Volume: 273 Pages: 108260-108260

    • DOI

      10.1016/j.cpc.2021.108260

    • Related Report
      2022 Annual Research Report 2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Automatic determination of the spectrum?structure relationship by tree structure-based unsupervised and supervised learning2022

    • Author(s)
      Kiyohara Shin、Kikumasa Kakeru、Shibata Kiyou、Mizoguchi Teruyasu
    • Journal Title

      Ultramicroscopy

      Volume: 233 Pages: 113438-113438

    • DOI

      10.1016/j.ultramic.2021.113438

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] 人工知能を利用した界面物性および表面物性の予測2022

    • Author(s)
      溝口照康, 柴田基洋
    • Journal Title

      セラミックデータブック 2021/2022

      Volume: Vol49 Pages: 37-42

    • Related Report
      2022 Annual Research Report 2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum oscillations from Fermi arc surface states in Cd3As2 submicron wires2022

    • Author(s)
      Yu Miyazaki, Tomoyuki Yokouchi, Kiyou Shibata, Yao Chen, Hiroki Arisawa, Teruyasu Mizoguchi, Eiji Saitoh, and Yuki Shiomi
    • Journal Title

      Phys. Rev. Research

      Volume: 4 Issue: 2

    • DOI

      10.1103/physrevresearch.4.l022002

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Simulated carbon K edge spectral database of organic molecules2022

    • Author(s)
      K. Shibata, K. Kikumasa, S. Kiyohara, and T. Mizoguchi
    • Journal Title

      Scientific Data

      Volume: 9

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] 深層学習モデリング活用によるナノ材料シミュレーション2022

    • Author(s)
      溝口照康,梅野宜崇
    • Journal Title

      機械の研究

      Volume: Vol. 74, No. 5 Pages: 329-336

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Multimetastability effect on the intermediate stage of phase separation in BaO-SiO2 glass2022

    • Author(s)
      K. Nakazawa, Y. Tsukada, S. Amma, K. Shibata, and T. Mizoguch
    • Journal Title

      Phys. Rev. Res.

      Volume: 4 Issue: 3

    • DOI

      10.1103/physrevresearch.4.033052

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] 機能コア解析のためのソフトウェア開発と応用2022

    • Author(s)
      世古敦人,豊浦和明,柴田基洋,溝口照康
    • Journal Title

      まてりあ

      Volume: Vol. 61, No. 10 Pages: 634-639

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] STEM-EELSを用いた局所原子配位環境と熱膨張の計測2022

    • Author(s)
      溝口照康,柴田基洋
    • Journal Title

      ファインセラミックスレポート

      Volume: Vol. 40, No. 4 Pages: 146-153

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] interface_master: Python package building CSL and approximate CSL interfaces of any two lattices & an effective tool for interface engineers2022

    • Author(s)
      YS. Xie, K. Shibata, and T. Mizoguchi
    • Journal Title

      arxiv

      Volume: 15 Pages: 10-15

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Determination of the Spectrum-structure Relationship by Tree Structure-based Unsupervised and Supervised Learning2022

    • Author(s)
      S. Kiyohara, *K. Kikumasa, K. Shibata, and T. Mizoguchi
    • Journal Title

      Ultramicroscopy

      Volume: 233

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Structure and lattice thermal conductivity of grain boundaries in silicon by using machine learning potential and molecular dynamics2022

    • Author(s)
      Susumu Fujii, Atsuto Seko
    • Journal Title

      Computational Materials Science

      Volume: 204 Pages: 111137-111137

    • DOI

      10.1016/j.commatsci.2021.111137

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Quantification of the Properties of Organic Molecules Using Core‐Loss Spectra as Neural Network Descriptors2021

    • Author(s)
      Kikumasa Kakeru、Kiyohara Shin、Shibata Kiyou、Mizoguchi Teruyasu
    • Journal Title

      Advanced Intelligent Systems

      Volume: 4 Issue: 1 Pages: 2100103-2100103

    • DOI

      10.1002/aisy.202100103

    • Related Report
      2022 Annual Research Report 2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Dataset on structure and physical properties of stable diatomic systems based on van der Waals density functional method2021

    • Author(s)
      K. Shibata, E. Suzuki, and T. Mizoguchi
    • Journal Title

      Data in Brief

      Volume: 36 Pages: 106968-106968

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] ピクセル型STEM検出器によるタイコグラフィーの初歩2021

    • Author(s)
      三石和貴,中澤克昭,溝口照康,佐川隆亮,山崎裕一
    • Journal Title

      顕微鏡

      Volume: 56 Pages: 31-37

    • NAID

      130008037289

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Accurate prediction of bonding properties by a machine learning-based model using isolated states before bonding2021

    • Author(s)
      E. Suzuki, K. Shibata, and T. Mizoguchi
    • Journal Title

      Appl. Phys. Exp.

      Volume: 14 Issue: 8 Pages: 085503-085503

    • DOI

      10.35848/1882-0786/ac083b

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] First principles study on formation and migration energies of sodium and lithium in graphite2021

    • Author(s)
      I. Takahara and T. Mizoguchi
    • Journal Title

      hys. Rev. Mater.

      Volume: 5 Issue: 8

    • DOI

      10.1103/physrevmaterials.5.085401

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Robotic fabrication of high-quality lamellae for aberration-corrected transmission electron microscopy2021

    • Author(s)
      H. Tsurusawa, N. Nakanishi,K. Kawano, Y. Chen,B. V. Leer, T. Mizoguchi
    • Journal Title

      Scientifc Reports

      Volume: 11

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Quantum Deep Descriptor: Physically Informed Transfer Learning from Small Molecules to Polymers2021

    • Author(s)
      M. Tsubaki and T. Mizoguchi
    • Journal Title

      J. Chem. Theory Comput.

      Volume: 17 Pages: 7814-7821

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Nanoscale Investigation of Local Thermal Expansion at SrTiO3 Grain Boundaries by Electron Energy Loss Spectroscopy2021

    • Author(s)
      K. Liao, K. Shibata,and T. Mizoguchi
    • Journal Title

      Nano Letters

      Volume: 21 Pages: 10416-10422

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Finding well-optimized special quasirandom structures with decision diagram2021

    • Author(s)
      Shinohara Kohei、Seko Atsuto、Horiyama Takashi、Tanaka Isao
    • Journal Title

      Physical Review Materials

      Volume: 5 Issue: 11 Pages: 113803-113803

    • DOI

      10.1103/physrevmaterials.5.113803

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Revealing Spatial Distribution of Al-Coordinated Species in a Phase-Separated Aluminosilicate Glass by STEM-EELS2020

    • Author(s)
      K. Liao, A. Masuno, A. Taguchi, H. Moriwake, H. Inoue, and T. Mizoguchi
    • Journal Title

      J. Phys. Chem. Lett.

      Volume: 11 Issue: 22 Pages: 9637-9642

    • DOI

      10.1021/acs.jpclett.0c02687

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Quantum Deep Field: Data-Driven Wave Function, Electron Density Generation, and Atomization Energy Prediction and Extrapolation with Machine Learning2020

    • Author(s)
      Masashi Tsubaki and Teruyasu Mizoguchi
    • Journal Title

      Physical Review Letters

      Volume: 125 Issue: 20 Pages: 206401-206401

    • DOI

      10.1103/physrevlett.125.206401

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] In situ observation of the dynamics in the middle stage of spinodal decomposition of a silicate glass via scanning transmission electron microscopy2020

    • Author(s)
      K. Nakazawa, S. Amma, and T. Mizoguchi
    • Journal Title

      Acta Mater.

      Volume: 200 Pages: 720-726

    • DOI

      10.1016/j.actamat.2020.09.036

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Radial distribution function from X-ray absorption near edge structure with an artificial neural network2020

    • Author(s)
      S. Kiyohara and T. Mizoguchi
    • Journal Title

      J. Phys. Soc. Jpn

      Volume: 89 Issue: 10 Pages: 103001-103001

    • DOI

      10.7566/jpsj.89.103001

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Local thickness and composition measurements from scanning convergent-beam electron diffraction of a binary non-crystalline material obtained by a pixelated detector2020

    • Author(s)
      K. Nakazawa, K. Shibata, K. Mitsuishi, S. Amma, and T. Mizoguchi
    • Journal Title

      Ultramicroscopy

      Volume: 217 Pages: 113077-113077

    • DOI

      10.1016/j.ultramic.2020.113077

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] EQCM analysis of intercalation species into graphite positive electrodes for Al batteries2020

    • Author(s)
      Yamagata Shingo、Takahara Izumi、Wang Mengqiao、Mizoguchi Teruyasu、Yagi Shunsuke
    • Journal Title

      Journal of Alloys and Compounds

      Volume: 846 Pages: 156469-156469

    • DOI

      10.1016/j.jallcom.2020.156469

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Learning excited states from ground states by using an artificial neural network2020

    • Author(s)
      Kiyohara Shin、Tsubaki Masashi、Mizoguchi Teruyasu
    • Journal Title

      npj Computational Materials

      Volume: 6 Issue: 1 Pages: 1-6

    • DOI

      10.1038/s41524-020-0336-3

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Real-Space Mapping of Oxygen Coordination in Phase-Separated Aluminosilicate Glass: Implication for Glass Stability2020

    • Author(s)
      K. Liao, M. Haruta, A. Masuno, H. Inoue, H. Kurata, and T. Mizoguchi, Y. Ikuhara
    • Journal Title

      ACS Applied Nano Materials

      Volume: 3 Issue: 6 Pages: 5053-5060

    • DOI

      10.1021/acsanm.0c00196

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Machine learning approaches for ELNES/XANES2020

    • Author(s)
      Mizoguchi Teruyasu、Kiyohara Shin
    • Journal Title

      Microscopy

      Volume: ー Issue: 2 Pages: 1-18

    • DOI

      10.1093/jmicro/dfz109

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Prediction of interface and vacancy segregation energies at silver interfaces without determining interface structures2020

    • Author(s)
      R. Otani, S. Kiyohara, K. Shibata and T. Mizoguchi
    • Journal Title

      Applied Physics Express

      Volume: 13

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] データ駆動型内殻電子励起分光スペクトル(ELNES/XANES)解析2020

    • Author(s)
      溝口照康,清原慎
    • Journal Title

      日本化学会情報化学部会誌

      Volume: 38 Pages: 16-19

    • NAID

      130007960372

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] 結晶界面インフォマティクス:構造決定と構造機能相関2020

    • Author(s)
      大谷龍剣,清原慎,溝口照康
    • Journal Title

      まてりあ

      Volume: 59 Pages: 134-138

    • NAID

      130007804020

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] 機械学習を利用した結晶界面構造決定と構造機能相関2020

    • Author(s)
      溝口照康,清原慎,大谷龍剣
    • Journal Title

      触媒

      Volume: 62 Pages: 35-41

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Sampling strategy in efficient potential energy surface mapping for predicting atomic diffusivity in crystals by machine learning2020

    • Author(s)
      Toyoura Kazuaki、Fujii Takeo、Kanamori Kenta、Takeuchi Ichiro
    • Journal Title

      Physical Review B

      Volume: 101 Issue: 18 Pages: 26823-26830

    • DOI

      10.1103/physrevb.101.184117

    • Related Report
      2020 Annual Research Report 2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Machine-learning-based sampling method for exploring local energy minima of interstitial species in a crystal2020

    • Author(s)
      Toyoura Kazuaki、Kanayama Kansei
    • Journal Title

      Physical Review B

      Volume: 102 Issue: 17

    • DOI

      10.1103/physrevb.102.174105

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Prediction of perovskite-related structures in ACuO3-x (A = Ca, Sr, Ba, Sc, Y, La) using density functional theory and Bayesian optimization2020

    • Author(s)
      A. Seko and S. Ishiwata
    • Journal Title

      Phys. Rev. B

      Volume: 101 Issue: 13 Pages: 134101-134101

    • DOI

      10.1103/physrevb.101.134101

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Fast material search of lithium ion conducting oxides using a recommender system2020

    • Author(s)
      Suzuki Kota、Ohura Kosei、Seko Atsuto、Iwamizu Yudai、Zhao Guowei、Hirayama Masaaki、Tanaka Isao、Kanno Ryoji
    • Journal Title

      Journal of Materials Chemistry A

      Volume: 8 Issue: 23 Pages: 11582-11588

    • DOI

      10.1039/d0ta02556a

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Enumeration of nonequivalent substitutional structures using advanced data structure of binary decision diagram2020

    • Author(s)
      Shinohara Kohei、Seko Atsuto、Horiyama Takashi、Ishihata Masakazu、Honda Junya、Tanaka Isao
    • Journal Title

      The Journal of Chemical Physics

      Volume: 153 Issue: 10 Pages: 104109-104109

    • DOI

      10.1063/5.0021663

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Application of machine learning potentials to predict grain boundary properties in fcc elemental metals2020

    • Author(s)
      Takayuki Nishiyama, Atsuto Seko, and Isao Tanaka
    • Journal Title

      Phys. Rev. Materials

      Volume: 4 Issue: 12 Pages: 123607-123607

    • DOI

      10.1103/physrevmaterials.4.123607

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Machine learning potentials for multicomponent systems: The Ti-Al binary system2020

    • Author(s)
      Seko Atsuto
    • Journal Title

      Physical Review B

      Volume: 102 Issue: 17 Pages: 174104-174104

    • DOI

      10.1103/physrevb.102.174104

    • NAID

      120006898049

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] 機械学習を用いた物質界面構造の高速決定2019

    • Author(s)
      清原慎,溝口照康
    • Journal Title

      表面と真空

      Volume: 62 Pages: 130-135

    • NAID

      130007609069

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 走査透過型電子顕微鏡法によるガラス,イオン液体,および気体の構造解析2019

    • Author(s)
      溝口照康,宮田智衆,清原慎,中澤克昭,杉森悠貴
    • Journal Title

      セラミックス

      Volume: 54 Pages: 66-71

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Vibrational Effects in X-ray Absorption Spectra of 2D Layered Materials2019

    • Author(s)
      W. Olovsson, T. Mizoguchi, M. Magnuson, S. Kontur, A. Togo, O. Hellman, I. Tanaka, and C. Draxl
    • Journal Title

      J. Phys. Chem.

      Volume: C 123

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Atomic-scale investigation of the heterogeneous structure and ionic distribution in an ionic liquid using scanning transmission electron microscopy2019

    • Author(s)
      Y. Sugimori, T. Miyata, H. Hashiguchi, E. Okunishi, and T. Mizoguchi
    • Journal Title

      RSC Advances

      Volume: 9 Pages: 10520-10527

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantitative estimation of properties from core-loss spectrum via neural network2019

    • Author(s)
      S. Kiyohara, M. Tsubaki, Kunyen Liao, and T. Mizoguchi
    • Journal Title

      J. Phys.: Materials

      Volume: 2

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Machine learning for structure determination and investigating the structure-property relationships of interfaces2019

    • Author(s)
      H. Oda, S. Kiyohara and T. Mizoguchi
    • Journal Title

      J. Phys.: Materials,

      Volume: 2

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 機械学習を活用した界面構造探索とスペクトル解析2019

    • Author(s)
      清原慎,溝口照康
    • Journal Title

      人工知能

      Volume: 34巻 3号 Pages: 345-350

    • NAID

      130007917611

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] EELSと第一原理計算によるエキシトン,原子振動および van derWaals 力の解析2019

    • Author(s)
      溝口照康,清原慎
    • Journal Title

      セラミックス

      Volume: 54 Pages: 456-463

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 機械学習を活用したスペクトル解析2019

    • Author(s)
      溝口照康,清原慎
    • Journal Title

      Isotope News

      Volume: 764 Pages: 20-23

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 機械学習を活用した結晶界面研究2019

    • Author(s)
      溝口照康
    • Journal Title

      応用物理学会誌

      Volume: 88 Pages: 745-749

    • NAID

      130007742920

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 機械学習を活用した結晶界面構造決定2019

    • Author(s)
      溝口照康,清原慎
    • Journal Title

      錯体学会誌

      Volume: 74 Pages: 59-62

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Presentation] 機械学習と第一原理計算,原子分解能計測を活用した無機材料解析2024

    • Author(s)
      溝口照康
    • Organizer
      固体化学フォーラム,京都大学桂キャンパス, 京都
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] 第一原理計算と機械学習による物質探索とナノ構造解析2024

    • Author(s)
      溝口照康
    • Organizer
      RIST材料系ワークショップ,秋葉原, 東京
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] 機械学習を活用した物質の分析と探索2024

    • Author(s)
      溝口照康
    • Organizer
      分析イノベーション交流会,東京たま未来メッセ, 八王子
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] 第一原理計算を用いたねじれ二層グラフェンにおけるイオンインターカレーションに関する研究2024

    • Author(s)
      Yebin Lee, 柴田基洋,溝口照康
    • Organizer
      日本金属学会2024春季大会,東京理科大学,東京
    • Related Report
      2023 Annual Research Report
  • [Presentation] 異方性を考慮したグラフニューラルネットワークの開発:異方的ELNES/XANESスペクトル予測への利用2024

    • Author(s)
      柴田基洋,溝口照康
    • Organizer
      応用物理学会2024春季大会,東京都市大学,東京
    • Related Report
      2023 Annual Research Report 2022 Annual Research Report
  • [Presentation] 拡散モデルを用いた回転に対する同変・不変量の同時生成による結晶構造生成2024

    • Author(s)
      高原泉,柴田基洋,溝口照康
    • Organizer
      応用物理学会2024春季大会,東京都市大学,東京
    • Related Report
      2023 Annual Research Report 2022 Annual Research Report
  • [Presentation] 第一原理計算を用いたねじれ二層グラフェンにおけるイオンインターカレーションに関する研究"2024

    • Author(s)
      Yebin Lee, 柴田基洋,溝口照康
    • Organizer
      日本金属学会2024春季大会,東京理科大学,東京
    • Related Report
      2022 Annual Research Report
  • [Presentation] 機械学習と分光法を用いた物質解析2023

    • Author(s)
      溝口照康
    • Organizer
      第194回電子セラミック・プロセス研究会,TKPガーデンシティPREMIUM名古屋駅前,名古屋
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] Application of Machine Learning for Nano-Characterization2023

    • Author(s)
      Teruyasu Mizoguchi
    • Organizer
      NanoKorea 2023,KINTEX, Seoul,Republic of Korea
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 機械学習を用いたXAFS/EELS解析と表面物性予測2023

    • Author(s)
      溝口照康
    • Organizer
      第61回オーロラセミナー,北海道大学触媒科学研究所,北海道
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] 機械学習を用いたXAFS/EELS解析と表面物性予測2023

    • Author(s)
      溝口照康
    • Organizer
      第17回固体イオニクスセミナー第5回若手勉強会,山形ルーセントタカミヤ,山形
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] 次世代放射光 × 情報科学2023

    • Author(s)
      溝口照康
    • Organizer
      東大が導く次世代放射光サイエンス,東京大学弥生講堂
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] 機械学習を活用したXAFSスペクトルからの情報抽出2023

    • Author(s)
      溝口照康
    • Organizer
      第9回SPring-8先端放射光技術による化学イノベーション研究会,品川AP
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] 機械学習と原子分解能計測,第一原理計算を複合利用したナノ構造解析2023

    • Author(s)
      溝口照康
    • Organizer
      東レセミナー,オンライン
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] Unlocking the power of EELS via machine learning2023

    • Author(s)
      Teruyasu Mizoguchi
    • Organizer
      ICAE 2023,Jeju, Korea
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Materials Characterization using DFT simulation, STEM-EELS, and machine learning2023

    • Author(s)
      Teruyasu Mizoguchi
    • Organizer
      Dong-A University Seminor,Busan, Korea
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 情報科学が拓くEELS解析のフロンティア2023

    • Author(s)
      溝口照康
    • Organizer
      日本顕微鏡学会シンポジウム・関東支部会講演会,高崎, 群馬
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] Artificial Intelligence for EELS/XAFS2023

    • Author(s)
      Teruyasu Mizoguchi
    • Organizer
      PRICM 2023,Jeju, Korea
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 一次元記述子と機械学習による表面とスペクトル解析2023

    • Author(s)
      溝口照康
    • Organizer
      第46回ケモインフォマティクス討論会,中央大学, 東京
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] CASTEPを利用したELNES/XANESデータベースの作成と機械学習を活用したスペクトル解析2023

    • Author(s)
      溝口照康
    • Organizer
      BIOVIA ユーザーズグループミーティング,品川, 東京
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] 金属ナノクラスター設計のための電子状態密度の特徴解析と予測2023

    • Author(s)
      溝口照康
    • Organizer
      日本MRS-J,横浜, 神奈川
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] 第一原理計算と電子顕微鏡,情報科学を用いた物質研究2023

    • Author(s)
      溝口照康
    • Organizer
      東京理科大学特別講義,葛飾, 東京
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] Machine learning for functional core characterization2023

    • Author(s)
      Teruyasu Mizoguchi
    • Organizer
      Materials Research Meeting (MRM) 2023,京都国際会館, 京都
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 機械学習と理論計算によるEELSからの情報抽出2023

    • Author(s)
      溝口照康
    • Organizer
      顕微インフォマティクス研究会第5回研究会,駒場, 東京
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] First-principles study on moir & ionics: Ion intercalation in twisted bilayer graphene2023

    • Author(s)
      Y. Lee, N. Kawaguchi, Y. Xie, K. Shibata, and T. Mizoguchi
    • Organizer
      Workshop on Functional Materials Science (FMS2023), Busan, Korea
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Implementation of Code to Calculate Crystal Orbital overlap population (COOP) and its Application to the Chemical-Bonding Analysis in Li-intercalated Layered Materials2023

    • Author(s)
      I. Takahara, K. Shibata, and T. Mizoguchi
    • Organizer
      FHI-aims developper’s meeting, 2023, Hamburg, Germany
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] First principles calculation of electron energy-loss near edge structure of twisted 2D van der Waals structures2023

    • Author(s)
      Y. Lee, K. Shibata, and T. Mizoguchi
    • Organizer
      International Microscopy Congress (IMC20), Busan, Korea. I. Takahara, K. Shibata, and T. Mizoguchi
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Data-Driven Approach for the Prediction of Ground State Electronic Density of States with Electron Energy Loss Spectroscopy2023

    • Author(s)
      I. Takahara, K. Shibata, and T. Mizoguchi
    • Organizer
      International Microscopy Congress (IMC20), 2023, Busan, Korea.
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Database construction and machine learning prediction of site specific carbon K edge core-loss spectra2023

    • Author(s)
      K. Shibata and T. Mizoguchi
    • Organizer
      International Microscopy Congress (IMC20), 2023, Sep. 13, Busan, Korea.
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Extracting Physics from Database with Systematic DFT Calculations: Intercalation Energies of Layered Intercalation Compounds with Various Ions2023

    • Author(s)
      N. Kawaguchi, Kiyou Shibata, Teruyasu Mizoguchi
    • Organizer
      2023 MRS Fall Meeting & Exhibit, Boston, MA, USA,2023
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Prediction of forces and energy based on rotational invariant spherical representations2023

    • Author(s)
      K. Nishio, Kiyou Shibata, Teruyasu Mizoguchi
    • Organizer
      2023 MRS Fall Meeting & Exhibit, Boston, MA, USA,2023
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Design of Intercalant-Induced Function of Layered Intercalation Compounds via DFT Simulation and Machine Learning2023

    • Author(s)
      N. Kawaguchi, Kiyou Shibata, Teruyasu Mizoguchi
    • Organizer
      MRM 2023, Kyoto, Japan, 2023
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Exploring Ground State Electronic Structure of materials through ELNES/XANES Spectra or SMILES Strings via machine learning2023

    • Author(s)
      PY. Chen, Kiyou Shibata, Teruyasu Mizoguchi
    • Organizer
      MRM 2023, Kyoto, Japan, 2023
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Message Passing Neural Network for Predicting Dipole Moment Dependent Core Electron Excitation Spectra2023

    • Author(s)
      Kiyou Shibata, Teruyasu Mizoguchi
    • Organizer
      NeurIPS AI4Mat workshop, New Orleans, LA, USA,2023
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 基底関数を最適化したグラフニューラルネットワークによる回転不変物性の予測2023

    • Author(s)
      西尾健人,柴田基洋,溝口照康
    • Organizer
      新学術領域研究「機能コアの材料科学」若手の会,東京
    • Related Report
      2023 Annual Research Report 2022 Annual Research Report
  • [Presentation] 物質の逆設計に向けた深層生成モデルの開発2023

    • Author(s)
      高原泉,柴田基洋,溝口照康
    • Organizer
      新学術領域研究「機能コアの材料科学」若手の会,東京
    • Related Report
      2023 Annual Research Report 2022 Annual Research Report
  • [Presentation] 第一原理計算によるモアレイオニクスの開拓2023

    • Author(s)
      Yebin Lee,柴田基洋,溝口照康
    • Organizer
      新学術領域研究「機能コアの材料科学」若手の会,東京
    • Related Report
      2023 Annual Research Report 2022 Annual Research Report
  • [Presentation] インターカレーション化合物の化学結合解析2023

    • Author(s)
      福沢源,高原泉,川口直登,柴田基洋,溝口照康
    • Organizer
      新学術領域研究「機能コアの材料科学」若手の会,東京
    • Related Report
      2023 Annual Research Report 2022 Annual Research Report
  • [Presentation] 化学結合データベースの作成と機械学習による予測2023

    • Author(s)
      中川諒紀,高原泉,西尾健人,柴田基洋,溝口照康
    • Organizer
      新学術領域研究「機能コアの材料科学」若手の会,東京
    • Related Report
      2023 Annual Research Report 2022 Annual Research Report
  • [Presentation] 機械学習を利用したELNES/XANESおよびSMILESに基づく電子構造の予測2023

    • Author(s)
      Poyen Chen,柴田基洋,溝口照康
    • Organizer
      新学術領域研究「機能コアの材料科学」若手の会,東京
    • Related Report
      2023 Annual Research Report 2022 Annual Research Report
  • [Presentation] 層間化合物のデータベース構築とインターカラントを機能コアとした物質設計2023

    • Author(s)
      川口直登,柴田基洋,溝口照康
    • Organizer
      新学術領域研究「機能コアの材料科学」若手の会,東京
    • Related Report
      2023 Annual Research Report 2022 Annual Research Report
  • [Presentation] 炭素K端スペクトルのデータベース構築とグラフニューラルネットワークによる予測2023

    • Author(s)
      柴田基洋,柴田基洋,溝口照康
    • Organizer
      新学術領域研究「機能コアの材料科学」若手の会,東京
    • Related Report
      2023 Annual Research Report 2022 Annual Research Report
  • [Presentation] 事前学習済みグラフニューラルネットワークを活用した小規模データセットに対する材料物性予測2023

    • Author(s)
      西尾健人,柴田基洋,溝口照康
    • Organizer
      日本金属学会2023年秋季大会,富山大学,富山
    • Related Report
      2023 Annual Research Report 2022 Annual Research Report
  • [Presentation] 機械学習を用いた内殻電子励起スペクトルからの基底状態原子・電子構造解析法の開発2023

    • Author(s)
      高原泉,柴田基洋,溝口照康
    • Organizer
      日本金属学会2023年秋季大会,富山大学,富山
    • Related Report
      2023 Annual Research Report 2022 Annual Research Report
  • [Presentation] 結晶構造の生成モデリングおよびメトリクスの検討2023

    • Author(s)
      高原泉,柴田基洋,溝口照康
    • Organizer
      ケモインフォマティクス討論会2023,中央大学,東京
    • Related Report
      2023 Annual Research Report 2022 Annual Research Report
  • [Presentation] STEM-EELSやXAFSを用いた局所分析の基礎(第一部)2023

    • Author(s)
      溝口照康
    • Organizer
      ニューガラスフォーラム2022年度第一回評価技術研究会,オンライン,Jan. 25, 2023
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] STEM-EELSやXAFSを用いたガラスの局所分析(第二部2023

    • Author(s)
      溝口照康
    • Organizer
      ニューガラスフォーラム2022年度第一回評価技術研究会,オンライン,Jan. 25, 2023
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] XAFSおよびSTEM-EELSを用いたガラスの局所分析の基礎と応用2023

    • Author(s)
      溝口照康
    • Organizer
      弘前大学理工学部物質創生化学科セミナー,弘前大学,March 22, 2023
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] 原子・電子レベルシミュレーション,計測,データ科学のその先に2023

    • Author(s)
      溝口照康
    • Organizer
      革新的シミュレーションセンターシンポジウム・「力学の未来」,東京大学生産技術研究所,March 30, 2023
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] 有機高分子材料分析に向けた機械学習による炭素K吸収端ELNES/XANESの形状予測の検討2023

    • Author(s)
      柴田基洋, 溝口照康
    • Organizer
      第70回応用物理学会 春季学術講演会,上智大学,東京,2023/3/18
    • Related Report
      2022 Annual Research Report
  • [Presentation] グラフェン上の多様な結合種を予測可能な機械学習モデルの開発2023

    • Author(s)
      西尾健人、柴田基洋、溝口照康
    • Organizer
      第70回応用物理学会 春季学術講演会,上智大学,東京,2023/3/18
    • Related Report
      2022 Annual Research Report
  • [Presentation] 第一原理計算による新規黒鉛層間化合物超伝導体の探索2023

    • Author(s)
      川口直登, 柴田基洋, 溝口照康
    • Organizer
      第70回応用物理学会 春季学術講演会,上智大学,東京,2023/3/18
    • Related Report
      2022 Annual Research Report
  • [Presentation] 一次元記述子を用いた表面・分子物性の予測2022

    • Author(s)
      溝口照康
    • Organizer
      表面真空学会・関東支部会講演会,オンライン,4/15, 2022
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] Data-driven approaches for EELS2022

    • Author(s)
      Teruyasu Mizoguchi
    • Organizer
      日本顕微鏡学会学術講演会・Thailand-Japan international sympo. 2022, 5/13, 郡山市,福島県
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] In Situ TEM Measurement of Magnetic and Thermal Dynamic Process of Nano-Scale Structures2022

    • Author(s)
      Kiyou. Shibata
    • Organizer
      2022 MRS Spring Meeting & Exhibit, Online, May 25, 2022
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 機械学習を活用した格子欠陥における構造機能相関の理解2022

    • Author(s)
      溝口照康
    • Organizer
      第2回マルチスケールマテリアルモデリングシンポジウム. 2022, 5/29, オンライン
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] 原子と電子で生産技術,最近インフォマティックス2022

    • Author(s)
      溝口照康
    • Organizer
      駒場リサーチキャンパス公開講演会,駒場リサーチキャンパス,6/11, 2022
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] Data-driven spectral analysis for materials characterization2022

    • Author(s)
      Teruyasu Mizoguchi
    • Organizer
      CIMTEC 2022,Perugia, Italy, 6/23, 2022
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] データ駆動型XAFS解析と機械学習を活用したXANES計算の高速化2022

    • Author(s)
      溝口照康
    • Organizer
      第11回SPring-8データ科学研究会,ニチイ学館,神戸市,8/30, 2022
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] MIを活用した界面・表面の構造決定と物性の予測2022

    • Author(s)
      溝口照康
    • Organizer
      化学フェスタ2022,船堀,東京,10/19, 2022
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] 第一部:機械学習と第一原理計算を活用した界面・表面の構造解析と物性予測2022

    • Author(s)
      溝口照康
    • Organizer
      JFCC材料計算セミナー,JFCC,名古屋,10/26, 2022
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] 第二部:機械学習と第一原理計算によるEELS/XAFSスペクトル解析2022

    • Author(s)
      溝口照康
    • Organizer
      JFCC材料計算セミナー,JFCC,名古屋,10/26, 2022
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] Machine learning approach for interface and surface2022

    • Author(s)
      Teruyasu Mizoguchi
    • Organizer
      International Symposium on Noble and Nano Materials (ISNNM2022),Jeju,Korea,11/14, 2022
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Application of AI for EELS2022

    • Author(s)
      Teruyasu Mizoguchi
    • Organizer
      Kamakura 2022,Kamakura,Kanagawa,11/21, 2022
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 機械学習を活用したEELS解析の高度化2022

    • Author(s)
      溝口照康
    • Organizer
      分析電子顕微鏡討論会,オンライン,Dec. 9, 2022
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] 第一原理計算と電子顕微鏡,情報科学を用いた物質研究2022

    • Author(s)
      溝口照康
    • Organizer
      分析電子顕微鏡討論会,オンライン,Dec. 9, 2022
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] Prediction of Carbon K Edge Spectra of Organic Molecules Using a Graph Neural Network2022

    • Author(s)
      K. Shibata, and T. Mizoguchi
    • Organizer
      2022 MRS Fall Meeting & Exhibit, Boston, MA, USA,2022/12/1.
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Prediction of Electronic Density of States at Ground State from ELNES/XANES2022

    • Author(s)
      Izumi Takahara, Poyen Chen, Kiyou Shibata, Teruyasu Mizoguchi
    • Organizer
      2022 MRS Fall Meeting & Exhibit, Boston, MA, USA,2022/12/1.
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Ground state electronic structure prediction from ELNES/XANES by machine learning2022

    • Author(s)
      Poyen Chen, Kiyou Shibata, Teruyasu Mizoguchi
    • Organizer
      The 4th East-Asia Microscopy Conference (EAMC4), Online, 2022/12/4
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Development of a systematic and efficient method for searching for the most stable grain boundary structures: A method based on non-identical termination combination2022

    • Author(s)
      Y. Hata, Y. S. Xie, K. Shibata, and T. Mizoguchi
    • Organizer
      2022 MRS Fall Meeting & Exhibit, Online, 2022/12/7.
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Development and application of software for effective crystal interface modeling2022

    • Author(s)
      Xie Yaoshu,柴田基洋,溝口照康
    • Organizer
      日本金属学会秋季シンポジウム, 福岡工業大学,福岡 2022/9/8
    • Related Report
      2022 Annual Research Report
  • [Presentation] 非等価な端面組合せに基づく体系的かつ効率的な粒界構造探索2022

    • Author(s)
      畑勇気,Xie Yaoshu,柴田基洋
    • Organizer
      日本金属学会秋季シンポジウム, 福岡工業大学,福岡 2022/9/8
    • Related Report
      2022 Annual Research Report
  • [Presentation] 組み合わせ最適化による界面構造の決定2022

    • Author(s)
      溝口照康,畑勇気,Xie Yaoshu,柴田基洋
    • Organizer
      日本セラミックス協会第35回秋季シンポジウム, 徳島大学,徳島 2022/9/15
    • Related Report
      2022 Annual Research Report
  • [Presentation] 第一原理計算を用いた層間化合物の安定性に関する理解2022

    • Author(s)
      川口直登, 柴田基洋, 溝口照康
    • Organizer
      日本セラミックス協会第35回秋季シンポジウム, 徳島大学,徳島 2022/9/15
    • Related Report
      2022 Annual Research Report
  • [Presentation] 層間化合物のデータベース構築と安定性に関する理解2022

    • Author(s)
      川口直登, 柴田基洋, 溝口照康
    • Organizer
      第16回 物性科学領域横断研究会, online, 2022/11/25
    • Related Report
      2022 Annual Research Report
  • [Presentation] DiRectアルゴリズムに基づいた大域的最適化手法の開発と構造探索への応用2022

    • Author(s)
      金山 侃生,豊浦 和明,宇田 哲也
    • Organizer
      日本金属学会2022年春季講演大会
    • Related Report
      2021 Annual Research Report
  • [Presentation] ibrational and coordinational structures in glass investigated by STEM-EELS2022

    • Author(s)
      Teruyasu Mizoguchi
    • Organizer
      Online Symposium of Glass Science and Technology
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 機械学習を活用した構造機能相関およびスペクトル機能相関の解析2022

    • Author(s)
      溝口照康
    • Organizer
      ダイナミックアライアンス合同分科会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 放射光およびTEMで測定される内殻電子励起スペクトルの情報科学解析2022

    • Author(s)
      溝口照康
    • Organizer
      日本学術振興会R026委員会第8回研究会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] Prediction of materials properties from core-loss spectrum using neural network2022

    • Author(s)
      Teruyasu Mizoguchi
    • Organizer
      Americal Physical Society (APS) Spring Meeting 2022
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Nano-meter scale Observation of Atomistic Vibration in Silicate Glass by Monochromated EELS2021

    • Author(s)
      Kunyen Liao, Kiyou Shibata, and T. Mizoguchi
    • Organizer
      International Conference on Ceramics (ICC)
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Simultaneous Assessment of Thickness and Composition of Non-crystalline Silicate Glass by High-speed pixeled detector2021

    • Author(s)
      Katsuaki Nakazawa, K. Mitsuishi, Kiyou Shibata, and T. Mizoguchi
    • Organizer
      International Conference on Ceramics (ICC)
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Data-driven Approaches for Materials Characterization:Core-loss Spectroscopy & Surface Adsorption2021

    • Author(s)
      Teruyasu Mizoguchi, Kiyou Shibata, Eiki Suzuki, and Kakeru Kikumasa
    • Organizer
      The 9th International Symposium on Surface Science (ISSS9)
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] ガラス材料中バイノーダル型相分離過程のSTEM内高温その場観察2021

    • Author(s)
      中澤克昭,三石和貴,安間伸一,柴田基洋,溝口照康
    • Organizer
      日本顕微鏡学会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Measurement of Local Thermal Expansion in Ceramics with Valence EELS2021

    • Author(s)
      Kunyen Liao,柴田基洋,溝口照康
    • Organizer
      日本顕微鏡学会
    • Related Report
      2021 Annual Research Report
  • [Presentation] ニューラルネットワークの感度解析に基づいたELNES/XANES解釈法の開発2021

    • Author(s)
      清原慎,菊政翔,柴田基洋,溝口照康
    • Organizer
      日本顕微鏡学会
    • Related Report
      2021 Annual Research Report
  • [Presentation] ニューラルネットワークによる内殻励起スペクトルからの物性予測2021

    • Author(s)
      柴田基洋,清原慎,菊政翔,溝口照康
    • Organizer
      日本顕微鏡学会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 化学結合についての結合状態データベースの作成と機械学習を用いた結合予測2021

    • Author(s)
      柴田基洋,鈴木叡輝,溝口照康
    • Organizer
      日本金属学会秋季大会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 電子エネルギー損失分光法による酸化物セラミック中熱膨張率の局所解析2021

    • Author(s)
      Kunyen Liao,柴田基洋,溝口照康
    • Organizer
      日本金属学会秋季大会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 対称傾角粒界データベースの構築と情報科学手法による構造予測の検討2021

    • Author(s)
      畑勇気,Yaoshu Xie,柴田基洋,溝口照康
    • Organizer
      電子材料研究討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 機械学習,第一原理計算および電子顕微鏡を活用した材料の構造・物性解析2021

    • Author(s)
      溝口照康,畑勇気,柴田基洋
    • Organizer
      電子材料研究討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] データ駆動型EELSスペクトル解析2021

    • Author(s)
      溝口照康
    • Organizer
      日本顕微鏡学会学術講演会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 機械学習を利用したスペクトル解析2021

    • Author(s)
      溝口照康
    • Organizer
      応用物理学会 光波センシング技術研究会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 第一原理計算と電子顕微鏡,情報科学を用いた物質研究2021

    • Author(s)
      溝口照康
    • Organizer
      東京理科大学特別講義
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 機械学習を活用した機能コア解析2021

    • Author(s)
      溝口照康
    • Organizer
      第15回物性科学領域横断研究会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] EELSの基礎と解釈2021

    • Author(s)
      溝口照康
    • Organizer
      分析電子顕微鏡研究討論会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] In-situ STEM observation of heterogeneous structure in glass and ionic liquid2021

    • Author(s)
      Teruyasu Mizoguchi
    • Organizer
      PacificChem 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 機械学習,第一原理計算,ナノ計測を活用した物質の構造解析2021

    • Author(s)
      溝口照康
    • Organizer
      ニューガラスフォーラム
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] スペクトルを記述子とした物性予測2021

    • Author(s)
      溝口照康
    • Organizer
      JST 情報計測 講演会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 機械学習を用いたポテンシャルエネルギー曲面の高効率探索2021

    • Author(s)
      豊浦 和明
    • Organizer
      日本金属学会2021年秋期講演大会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 第一原理計算と機械学習を用いた原子間相互作用のモデリングと結晶構造探索2021

    • Author(s)
      世古 敦人
    • Organizer
      第5回固体化学フォーラム研究会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 第一原理計算と機械学習を用いた原子間相互作用のモデリングと結晶構造探索2021

    • Author(s)
      世古 敦人
    • Organizer
      MRM Forum 2021 tutorial
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 電子エネルギー損失分光法によるセラミック中熱膨張率の局所解析2021

    • Author(s)
      廖クン硯, 柴田基洋, 溝口照康
    • Organizer
      日本セラミックス協会2021年年会
    • Related Report
      2020 Annual Research Report
  • [Presentation] ダイヤモンド構造材料の対称傾角粒界における準安定構造の相転移2021

    • Author(s)
      謝耀枢, 柴田基洋, 溝口照康
    • Organizer
      日本セラミックス協会2021年年会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 炭素 K 端 ELNES/XANES を記述子とした分子物性予測2021

    • Author(s)
      菊政翔、清原慎、柴田基洋、溝口照康
    • Organizer
      日本セラミックス協会2021年年会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 結合前の電子状態から結合物性を予測する機械学習モデルの開発2021

    • Author(s)
      鈴木叡輝、柴田基洋、溝口照康
    • Organizer
      日本セラミックス協会2021年年会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 格子欠陥とアート2021

    • Author(s)
      溝口照康
    • Organizer
      インスピ #1
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 機械学習を用いたEELSスペクトルの解析2021

    • Author(s)
      溝口照康
    • Organizer
      NIMS先端計測シンポジウム
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] Data-driven analysis of XAFS and EELS2021

    • Author(s)
      溝口照康
    • Organizer
      日本化学会春季大会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] Prediction of Change of DOS Associated with Bond Formation Using Machine Learning2020

    • Author(s)
      E. Suzuki, K. Shibata and T. Mizogichi,
    • Organizer
      2020 MRS Fall Meetings & Exhibits
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Non-spectroscopic method for simultaneous determinations of thickness and composition of amorphous materials via 4D-STEM2020

    • Author(s)
      K. Nakazawa, K. Mitsuishi, S. Amma, K. Shibata and T. Mizoguchi,
    • Organizer
      Microscopy & Microanalysis(M&M2020)
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Probing Thermal Expansion Coefficient of SrTiO3 Grain Boundaries by In-Situ STEM-EELS2020

    • Author(s)
      K. Liao, K. Shibata, T. Mizoguchi
    • Organizer
      2020 MRS Fall Meetings & Exhibits
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Nano-meter Scale Observation of Local Network Structure in Aluminosilicate Glass via Vibrational EELS2020

    • Author(s)
      K. Liao, A. Masuno, H. Inoue, T. Mizoguchi
    • Organizer
      Microscopy and Microanalysis(M&M2020)
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Quantitative prediction of organic molecular properties from ELNES via artificial neural network2020

    • Author(s)
      K. Kikumasa, S. Kiyohara, K. Shibata and T. Mizoguchi
    • Organizer
      Microscopy & Microanalysis (M&M2020)
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Neural Network Approach for Predicting Organic Molecular Properties from core-loss spectroscopy2020

    • Author(s)
      K. Kikumasa, S. Kiyohara, K. Shibata and T. Mizoguchi
    • Organizer
      2020 MRS Fall Meetings & Exhibits
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 4D-STEMを用いた非晶質の組成・試料厚同時マッピング2020

    • Author(s)
      中澤克昭, 安間伸一, 溝口照康
    • Organizer
      公益社団法人日本顕微鏡学会第76回学術講演会
    • Related Report
      2020 Annual Research Report
  • [Presentation] ニューラルネットワークを用いた炭素K端ELNES/XANESからの物性予測2020

    • Author(s)
      菊政翔,清原慎,柴田基洋,溝口照康
    • Organizer
      第67回応用物理学会春季学術講演会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 機械学習を用いた原子結合及び状態密度の予測2020

    • Author(s)
      鈴木叡輝、柴田基洋、溝口照康
    • Organizer
      日本金属学会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 機械学習を用いた結合形成に伴う状態密度変化の予測2020

    • Author(s)
      鈴木叡輝、柴田基洋、溝口照康
    • Organizer
      第81回応用物理学会秋季学術講演会
    • Related Report
      2020 Annual Research Report
  • [Presentation] ダイヤモンド型構造における安定・準安定粒界相の探索(Determination of Stable and Meta-stable Grain Boundary Phases in Diamond-structured Materials)2020

    • Author(s)
      謝耀枢,溝口照康、柴田基洋
    • Organizer
      日本金属学会2020年秋期講演大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 有機分子におけるスペクトル―物性相関2020

    • Author(s)
      菊政翔,清原慎,柴田基洋,溝口照康
    • Organizer
      第81回応用物理学会秋季学術講演会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 4D-STEMによる非晶質材料の組成・試料厚計測2020

    • Author(s)
      中澤克昭, 三石和貴,安間伸一, 安間伸一,溝口照康
    • Organizer
      公益社団法人日本セラミックス協会, 第33回秋季シンポジウム
    • Related Report
      2020 Annual Research Report
  • [Presentation] Real-space analysis of Al and O distribution in Aluminosilicate Glass2020

    • Author(s)
      K. Liao, A. Masuno, H. Inoue, T. Mizoguchi
    • Organizer
      Fall Meeting of The Ceramic Society of Japan
    • Related Report
      2020 Annual Research Report
  • [Presentation] 第一原理計算と機械学習による原子間ポテンシャルおよび結晶構造探索2020

    • Author(s)
      世古敦人
    • Organizer
      日本セラミックス協会 第33回秋季シンポジウム
    • Related Report
      2020 Annual Research Report
  • [Presentation] 機械学習を活用したXAFSスペクトル解析2020

    • Author(s)
      溝口照康
    • Organizer
      第23回XAFS研究会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] EELSを用いたガラスの配位数および原子振動の計測"2020

    • Author(s)
      溝口照康
    • Organizer
      第56回X線分析討論会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 単色化 EELS を用いたガラスの局所構造解析2020

    • Author(s)
      溝口照康
    • Organizer
      第63回日本顕微鏡学会シンポジウム
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] EELS/XAFSインフォマティクス~機械学習によるスペクトル解析の刷新~2020

    • Author(s)
      溝口照康
    • Organizer
      国際ナノテクノロジー総合展・技術会議 nanotech 2021
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 人工知能による格子欠陥の内挿的学習2020

    • Author(s)
      溝口照康
    • Organizer
      日本物理学会格子欠陥フォーラム
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] ELNESインフォマティクス2020

    • Author(s)
      溝口照康
    • Organizer
      顕微鏡計測インフォマティクス第一回シンポジウム, 名古屋大学,愛知,1/25,2020
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 機械学習と先端電子顕微鏡によるナノ構造解析2020

    • Author(s)
      溝口照康
    • Organizer
      NIMS先端計測シンポジウム, NIMS,茨木,3/2,2020
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] Machine learning and DFT simulation for core-loss spectroscopy2020

    • Author(s)
      溝口照康
    • Organizer
      日本化学会春季大会, 東京理科大野田キャンパス,千葉,3/24,2020
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] ニューラルネットワークを用いた炭素K端ELNES/XANESからの物性予測2020

    • Author(s)
      菊政翔,清原慎,柴田基洋,溝口照康
    • Organizer
      応用物理学会春季大会, 上智大学,東京,3/14,2020
    • Related Report
      2019 Annual Research Report
  • [Presentation] 網羅的粒界構造決定アルゴリズムの開発とSi非対称粒界構造解析への利用2020

    • Author(s)
      Yaoshu Xie,柴田基洋,溝口照康
    • Organizer
      日本金属学会春季大会, 東工大,東京,3/18,2020
    • Related Report
      2019 Annual Research Report
  • [Presentation] 機械学習を用いた原子結合及び状態密度の予測2020

    • Author(s)
      鈴木叡輝,柴田基洋,溝口照康
    • Organizer
      日本金属学会春季大会, 東工大,東京,3/18,2020
    • Related Report
      2019 Annual Research Report
  • [Presentation] Machine learning and DFT simulation for XAFS/EELS2019

    • Author(s)
      Teruyasu Mizoguchi
    • Organizer
      The 1st Workshop of Reaction Infography (R-ing) Unit,June 11, 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 人工知能技術と量子化学計算を用いたスペクトルからの情報抽出2019

    • Author(s)
      溝口照康
    • Organizer
      表面真空学会実用顕微評価技術セミナー、東京,小柴ホール、6/13,2019
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 第一原理計算および機械学習を用いたELNES/XANES解析2019

    • Author(s)
      溝口照康
    • Organizer
      顕微鏡学会学術講演会,名古屋,6/18,2019
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] ガラスにおける相分離構造の高温その場観察2019

    • Author(s)
      中澤克昭,安間伸一,溝口照康
    • Organizer
      顕微鏡学会学術講演会,名古屋,6/17,2019
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 機械学習,原子分解能電子顕微鏡,第一原理計算による材料分析2019

    • Author(s)
      溝口照康
    • Organizer
      東レリサーチセンター講演会,大津,滋賀,6/25,2019
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] シミュレーションと機械学習による格子欠陥評価2019

    • Author(s)
      溝口照康
    • Organizer
      日本学術振興会第166委員会研究会,虎ノ門,東京,7/26,2019
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 機械学習を利用した結晶界面構造決定と物性の予測2019

    • Author(s)
      溝口照康
    • Organizer
      応用数理学会2019年度年会,駒場,東京,9/5,2019
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 機械学習を活用した機能コア解析2019

    • Author(s)
      溝口照康 (基調講演)
    • Organizer
      日本金属学会2019年度秋季大会,岡山大学,岡山,9/12,2019
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 結晶界面インフォマティクスの最近の進展2019

    • Author(s)
      溝口照康
    • Organizer
      日本物理学会格子欠陥フォーラム,豊田工業大学,愛知,9/15,2019
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 機械学習を用いたELNES/XANESスペクトル解析手法の開発2019

    • Author(s)
      清原慎,椿真史,溝口照康
    • Organizer
      応用物理学会2019年度秋季大会,北海道大学,北海道,9/21,2019
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] ガラスにおける相分離現象の高温その場観察2019

    • Author(s)
      中澤克昭,溝口照康
    • Organizer
      新学術領域研究「機能コア」若手の会,浜松,静岡,9/24,2019
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 第一原理計算計算,透過型電子顕微鏡および機械学習を活用した物質の構造解析2019

    • Author(s)
      溝口照康
    • Organizer
      豊橋技術科学大学特別講義,豊橋,愛知,10/4,2019
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 機械学習を利用した結晶界面構造の最適化とスペクトル解析2019

    • Author(s)
      溝口照康
    • Organizer
      JSTインテリジェント計測講演会,本郷,東京,10/7,2019
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] EELS/XAFSの第一原理計算とマテリアルズインフォマティクス2019

    • Author(s)
      溝口照康
    • Organizer
      JFEテクノリサーチ講演会,川崎,神奈川,10/9,2019
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 人工知能と第一原理計算による高速・高精度なデータ解析~分光法への応用~2019

    • Author(s)
      溝口照康
    • Organizer
      化学フェスタ2019,八丁堀,東京,10/17,2019
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] Machine learning for crystalline interface and core-loss spectrum2019

    • Author(s)
      Teruyasu Mizoguchi
    • Organizer
      TSMC-UTokyo workshop,Taiwan,11/1,2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] シミュレーションと機械学習による格子欠陥評価2019

    • Author(s)
      溝口照康
    • Organizer
      日本学術振興会第161委員会講演会,名古屋,11/18,2019
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] Bridging atomic-resolution experiment and computation using machine learning2019

    • Author(s)
      Teruyasu Mizoguchi
    • Organizer
      Materials Research Meeting (MRM) 2019, 横浜,神奈川,12/11,2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] データ駆動型XANES解析2019

    • Author(s)
      溝口照康
    • Organizer
      Photon factory (PF)研究会, つくば,茨木,12/17,2019
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] Data-Driven Approach for Crystalline Interface and Spectrum2019

    • Author(s)
      Teruyasu Mizoguchi
    • Organizer
      3rd Functional Materials Symposium (FMS) 2019, 札幌,北海道,12/19,2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 酸化物中におけるプロトン拡散の原子論的理解2019

    • Author(s)
      豊浦 和明
    • Organizer
      第76回固体イオニクス研究会、2019/12/5
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] Observation of Single Atoms and Nano Structures in Liquid using Scanning Transmission Electron Microscopy2019

    • Author(s)
      T. Miyata and T. Mizoguchi
    • Organizer
      6th International symposium on advanced microscopy and theoretical calculations (AMTC6), Nagoya, Aichi, June 14th, 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] In-situ Observation of Spinodal Decomposition Process in Silicate Glass2019

    • Author(s)
      K. Nakazawa and T. Mizoguchi
    • Organizer
      6th International symposium on advanced microscopy and theoretical calculations (AMTC6), Nagoya, Aichi, June 14th, 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Probing Nanoscale Phase Separation in Aluminosilicate Glass with Electron Energy Loss Spectroscopy2019

    • Author(s)
      K. Liao, A. Masuno, H. Inoue, and T. Mizoguchi
    • Organizer
      6th International symposium on advanced microscopy and theoretical calculations (AMTC6), Nagoya, Aichi, June 14th, 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Machine learning for Core-loss spectrum: Automated interpretation via both supervised and unsupervised learning2019

    • Author(s)
      S. Kiyohara and T. Mizoguchi
    • Organizer
      6th International symposium on advanced microscopy and theoretical calculations (AMTC6), Nagoya, Aichi, June 14th, 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Machine Learning for Structure Property Relationship of Crystalline Interface2019

    • Author(s)
      R. Otani, S. Kiyohara, Y. Sugimori, and T. Mizoguchi
    • Organizer
      6th International symposium on advanced microscopy and theoretical calculations (AMTC6), Nagoya, Aichi, June 14th, 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] "Crystalline interface property prediction without the interface structure via machine learning2019

    • Author(s)
      R. Otani, S. Kiyohara, and T. Mizoguchi
    • Organizer
      Tronto University-University of Tokyo workshop, Tronto, Canada, June 27th, 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Comprehension of interfacial structure and property relationship via machine learning2019

    • Author(s)
      R. Otani, S. Kiyohara, K. Shibata, and T. Mizoguchi
    • Organizer
      Pacfic Rim conference on ceramics society (PacRIM2019), Ginowan, Okinawa, Oct.28, 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Nanoscale Investigation on Crack-resistant Aluminosilicate Glasses with STEM EELS2019

    • Author(s)
      Kun-Yen Liao, A. Masuno, H. Inoue, and T. Mizoguchi
    • Organizer
      Pacfic Rim conference on ceramics society (PacRIM2019), Ginowan, Okinawa, Oct.28, 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Potential energy surface mapping by machine learning for characterizing atomic diffusion in crystals2019

    • Author(s)
      Kazuaki Toyoura
    • Organizer
      The 13th Pacific Rim Conference of Ceramic Societies (PACRIM13), Ginowan, Okinawa, Oct.28, 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Nanoscale Investigation on Crack-resistant Aluminosilicate Glasses with STEM EELS2019

    • Author(s)
      Kun-Yen Liao, A. Masuno, H. Inoue, and T. Mizoguchi
    • Organizer
      National Taiwan University (NTU)-Univeristy of Tokyo (UT) workshop, Hongo, Tokyo, Dec.9, 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Data-driven approach for core-loss spectroscopy: Prediction of spectra and Quantification of properties2019

    • Author(s)
      Shin Kiyohara, M. Tsubaki, and T. Mizoguchi
    • Organizer
      Materials Research Society (MRS 2019), Boston, USA, Dec 5, 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 機械学習を用いたELNESの予測と物性定量化2019

    • Author(s)
      清原慎,椿真史,溝口照康
    • Organizer
      日本顕微鏡学会学術講演会, 名古屋国際会議場,名古屋,June18,2019
    • Related Report
      2019 Annual Research Report
  • [Presentation] プロトン伝導性BaZrO3中のキャリア間相互作用2019

    • Author(s)
      豊浦 和明, 藤井 健雄, 畑田 直行, 韓 東麟, 宇田 哲也
    • Organizer
      日本金属学会2019年秋期講演大会,2019/9/12
    • Related Report
      2019 Annual Research Report
  • [Presentation] 構造決定を伴わない粒界物性予測2019

    • Author(s)
      大谷龍剣,清原慎,柴田基洋,溝口照康
    • Organizer
      日本金属学会2019年度秋季大会, 岡山大学,岡山,9/18,2019
    • Related Report
      2019 Annual Research Report
  • [Presentation] STEM-EELS Analysis on Local Structures of Aluminosilicate Glasses2019

    • Author(s)
      Liao Kunyen,増野敦信,井上博之,溝口照康
    • Organizer
      日本金属学会2019年度秋季大会, 岡山大学,岡山,9/18,2019
    • Related Report
      2019 Annual Research Report
  • [Presentation] Database Generation and Machine Learning Application in Grain Boundary Structure and Properties2019

    • Author(s)
      Yaoshu Xie,大谷龍剣,清原慎,柴田基洋,溝口照康
    • Organizer
      新学術領域「機能コア」若手の会, 鷲津,静岡,9/24,2019
    • Related Report
      2019 Annual Research Report
  • [Presentation] Probing Cation Local Coordination and Vibration Modes at Silicate Glass with STEM EELS2019

    • Author(s)
      Liao Kunyen,増野敦信,井上博之,柴田基洋,溝口照康
    • Organizer
      新学術領域「機能コア」若手の会, 鷲津,静岡,9/24,2019
    • Related Report
      2019 Annual Research Report
  • [Presentation] 機械学習を利用した ELNES/XANES スペクトル解析2019

    • Author(s)
      菊政翔,清原慎,柴田基洋,溝口照康
    • Organizer
      新学術領域「機能コア」若手の会, 鷲津,静岡,9/24,2019
    • Related Report
      2019 Annual Research Report
  • [Presentation] 吸着反応の理解に向けた情報科学的手法による表面構造解析2019

    • Author(s)
      鈴木叡輝,清原慎,柴田基洋,溝口照康
    • Organizer
      新学術領域「機能コア」若手の会, 鷲津,静岡,9/24,2019
    • Related Report
      2019 Annual Research Report
  • [Presentation] 完全結晶の原子配列を用いた結晶界面物性の予測2019

    • Author(s)
      大谷龍剣,清原慎,柴田基洋,溝口照康
    • Organizer
      新学術領域「機能コア」若手の会, 鷲津,静岡,9/24,2019
    • Related Report
      2019 Annual Research Report
  • [Presentation] 4D-STEMを用いた相分離・結晶化過程のその場観察2019

    • Author(s)
      中澤克昭,溝口照康
    • Organizer
      新学術領域「機能コア」若手の会, 鷲津,静岡,9/24,2019
    • Related Report
      2019 Annual Research Report
  • [Book] “ケモインフォマティクスにおけるデータ収集の最適化と解析手法”2023

    • Author(s)
      溝口照康,柴田基洋 著:第2 節 「内殻電子励起スペクトル(ELNES/XANES)の理論計算と機械学習を用いた解析」執筆担当
    • Total Pages
      657
    • Publisher
      技術情報協会
    • ISBN
      9784861049446
    • Related Report
      2022 Annual Research Report
  • [Book] Machine Learning in Chemistry: The Impact of Artificial Intelligence Prof. Hugh M Cartwright (Oxford Univ.) edited2020

    • Author(s)
      T.Mizoguchi
    • Publisher
      Royal Society of Chemistry publication
    • ISBN
      9781839160240
    • Related Report
      2020 Annual Research Report
  • [Book] 基礎系 化学 分析化学II:分光分析2020

    • Author(s)
      東京大学工学教程編纂委員会、馬渡 和真
    • Total Pages
      114
    • Publisher
      丸善出版
    • ISBN
      9784621304990
    • Related Report
      2020 Annual Research Report
  • [Book] Recommender Systems for Materials Discovery in “Machine Learning Meets Quantum Physics2020

    • Author(s)
      A. Seko, H. Hayashi, H. Kashima, and I. Tanaka
    • Total Pages
      467
    • Publisher
      Springer
    • ISBN
      9783030402457
    • Related Report
      2020 Annual Research Report
  • [Remarks] 研究室ホームページ

    • URL

      https://www.edge.iis.u-tokyo.ac.jp/

    • Related Report
      2023 Annual Research Report 2022 Annual Research Report
  • [Remarks] 東京大学生産技術研究所・ナノ物質設計工学研究室(溝口研究室)ホームページ

    • URL

      http://www.edge.iis.u-tokyo.ac.jp/

    • Related Report
      2021 Annual Research Report
  • [Remarks] 機械学習ポテンシャルデータベース

    • URL

      https://sekocha.github.io/repository/index-e.html

    • Related Report
      2021 Annual Research Report 2020 Annual Research Report
  • [Remarks] 分子動力学コード(LAMMPS)を用いた機械学習ポテンシャルの利用方法

    • URL

      https://github.com/sekocha/lammps-mlip-package

    • Related Report
      2021 Annual Research Report 2020 Annual Research Report
  • [Remarks] マスター方程式に基づいて拡散係数を算出するプログラム

    • URL

      https://github.com/KazuakiToyoura/MASTEQ

    • Related Report
      2021 Annual Research Report
  • [Remarks] 化学結合データベース

    • URL

      https://data.mendeley.com/datasets/yz5rrmvrgd/1

    • Related Report
      2021 Annual Research Report
  • [Remarks] 東京大学生産技術研究所・ナノ物質設計工学研究室(溝口研究室)ホームページ

    • URL

      http://www.edge.iis.u-tokyo.ac.jp

    • Related Report
      2020 Annual Research Report

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Published: 2019-07-04   Modified: 2025-01-30  

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