発表論文

  1. Machine learning modeling of lattice thermal conductivity using compound descriptors based on phonon density of states

    A. Seko, A. Togo and I. Tanaka, to be published in arXiv.

  2. Group-theoretical high-order rotational invariants for structural representations: Application to linearized machine learning interatomic potential

    A. Seko, A. Togo and I. Tanaka,

    [arXiv:1901.02118]

  3. Progress in nanoinformatics and informational materials science

    A. Seko, K. Toyoura, S. Muto, T. Mizoguchi and S. Broderick,

    MRS Bulletin 43, 690--695 (2018).

  4. Linearized machine-learning interatomic potentials for non-magnetic elemental metals: Limitation of pairwise descriptors and trend of predictive power

    A. Takahashi, A. Seko and I. Tanaka,

    J. Chem. Phys. 148, 234106 (2018). [arXiv:1710.05677]

  5. Compositional descriptor-based recommender system for the materials discovery

    A. Seko, H. Hayashi, and I. Tanaka,

    J. Chem. Phys. 148, 241719 (2018). [arXiv:1711.06387]

  6. Exploring Potential Energy Surface by Machine Learning for Characterizing Atomic Transport

    K. Kanamori, K. Toyoura, J. Honda, K. Hattori, A. Seko, M. Karasuyama, K. Shitara, M. Shiga, A. Kuwabara, and I. Takeuchi

    Phys. Rev. B 97, 125124 (2018). [arXiv:1710.03468]

  7. Matrix- and tensor-based recommender systems for the discovery of currently unknown inorganic compounds

    A. Seko, H. Hayashi, H. Kashima and I. Tanaka,

    Phys. Rev. Materials 2, 013805 (2018). [arXiv:1710.00659]

  8. Temperature-dependent phonon spectra of magnetic random solid solutions

    Y. Ikeda, F. Kormann, B. Dutta, A. Carreras, A. Seko, J. Neugebauer, I. Tanaka,

    npj Comput. Mater. 4, 7 (2018). [arXiv:1702.02389]

  9. Conceptual and practical bases for the high accuracy of machine learning interatomic potentials: Application to elemental titanium

    A. Takahashi, A. Seko and I. Tanaka,

    Phys. Rev. Materials 1, 063801 (2017). [arXiv:1708.02741]

  10. Theoretical investigation of solid solution states of Ti1-xVxH2

    N. Otani, A. Kuwabara, T. Ogawa, J. Matsuda, A. Seko, I. Tanaka and E. Akiba,

    Acta. Mater. 134, 274-282 (2017).

  11. Representation of compounds for machine-learning prediction of physical properties

    A. Seko, H. Hayashi, K. Nakayama, A. Takahashi, I. Tanaka,

    Phys. Rev. B 95, 144110 (2017).

  12. Mode decomposition based on crystallographic symmetry in the band-unfolding method

    Y. Ikeda, A. Carreras, A. Seko, A. Togo and I. Tanaka

    Phys. Rev. B 95, 024305 (2017).

  13. First-Principles Selection of Solute Elements for Er- stabilized Bi2O3Oxide-ion Conductor with Improved Long- term Stability at Moderate Temperatures

    K. Shitara, T. Moriasa, A. Sumitani, A. Seko, H. Hayashi, Y. Koyama, R. Huang, D. Han, H. Moriwake and I. Tanaka

    Chem. Mater. 29, 3763-3768 (2017).

  14. Prediction model of band gap for inorganic compounds by combination of density functional theory calculations and machine learning techniques

    J. Lee, A. Seko, K. Shitara, K. Nakayama and I. Tanaka,

    Phys. Rev. B 93, 115104 (2016).

  15. Machine-learning-based selective sampling procedure for identifying the low-energy region in a potential energy surface: A case study on proton conduction in oxides

    K. Toyoura, D. Hirano, A. Seko, M. Shiga, A. Kuwabara, M. Karasuyama, K. Shitara and I. Takeuchi,

    Phys. Rev. B 93, 054112 (2016).

  16. Prediction of low-thermal-conductivity compounds with first-principles anharmonic lattice-dynamics calculations and Bayesian optimization

    A. Seko, A. Togo, H. Hayashi, K. Tsuda, L. Chaput and I. Tanaka,

    Phys. Rev. Lett. 115, 205901 (2015).

  17. First-principles interatomic potentials for ten elemental metals via compressed sensing

    A. Seko, A. Takahashi and I. Tanaka,

    Phys. Rev. B 92, 054113 (2015).

  18. Special quasirandom structure in heterovalent ionic systems

    A. Seko and I. Tanaka,

    Phys. Rev. B 91, 024106 (2015). [arXiv:1408.6875]

  19. Efficient determination of alloy ground-state structures

    A. Seko, K. Shitara and I. Tanaka,

    Phys. Rev. B 90, 174104 (2014). [arXiv:1407.1734]

  20. Phonon softening in paramagnetic body-centered cubic iron and relationship with phase transition

    Y. Ikeda, A. Seko, A. Togo and I. Tanaka,

    Phys. Rev. B 90, 134106 (2014).

  21. Sparse representation for a potential energy surface

    A. Seko, A. Takahashi and I. Tanaka,

    Phys. Rev. B 90, 024101 (2014). [arXiv:1403.7995]

  22. Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single and binary component solids

    A. Seko, T. Maekawa, K. Tsuda and I. Tanaka,

    Phys. Rev. B 89, 054303 (2014). [arXiv:1310.1546]

  23. Cluster expansion of multicomponent ionic systems with controlled accuracy: Importance of long-range interactions in heterovalent ionic system

    A. Seko and I. Tanaka,

    J. Phys.: Condens. Matter 26 115403 (2014). [arXiv:1309.2516]

  24. Theoretical photovoltaic conversion efficiencies of ZnSnP2, CdSnP2, and Zn1-xCdxSnP2 alloys

    T. Yokoyama, F. Oba, A. Seko, H. Hayashi, Y. Nose, and I. Tanaka,

    Appl. Phys. Express 6, 061201-1-3 (2013).

  25. Accelerated materials design of lithium superionic conductors based on first-principles calculations and machine learning algorithms

    K. Fujimura, A. Seko, Y. Koyama, A. Kuwabara, I. Kishida, K. Shitara, C. A. J. Fisher, H. Moriwake and I. Tanaka,

    Adv. Energy Mater. 3, 980-985 (2013).

  26. Cluster expansion with controlled accuracy for the MgO/ZnO pseudobinary system via first-principles calculations

    B. Liu, A. Seko and I. Tanaka,

    Phys. Rev. B 86, 245202 (2012).

  27. First-principles molecular dynamics study for average structure and oxygen diffusivity at high temperature in cubic Bi2O3

    A. Seko, Y. Koyama, A. Matsumoto and I. Tanaka,

    J. Phys.: Condens. Matter 24, 475402 (2012).

  28. First-principles calculations of the phase diagrams and band gaps in CuInSe2-CuGaSe2 and CuInSe2-CuAlSe2 pseudobinary systems

    Y. Kumagai, Y. Soda, F. Oba, A. Seko and I. Tanaka,

    Phys. Rev. B 85, 033203 (2012).

  29. Ground-state search in multicomponent magnetic systems

    Y. Kumagai, A. Seko, F. Oba and I. Tanaka,

    Phys. Rev. B 85, 012401 (2012).

  30. Grouping of structures for cluster expansion of multicomponent systems with controlled accuracy

    A. Seko and I. Tanaka,

    Phys. Rev. B 83, 224111 (2011).

  31. Thermodynamics and structures of oxide crystals by a systematic set of first principles calculations

    I. Tanaka, A. Togo, A. Seko, F. Oba, Y. Koyama and A. Kuwabara,

    J. Mater. Chem, 20, 10335-10344 (2010).

  32. Native defects in oxide semiconductors: a density functional approach

    F. Oba, M. Choi, A. Togo, A. Seko and I. Tanaka,

    J. Phys.: Condens. Matter 22, 384211 (2010).

  33. Phase relationships and structures of inorganic crystals by a combination of the cluster expansion method and first principles calculations

    I. Tanaka, A. Seko, A. Togo, Y. Koyama and F. Oba,

    J. Phys.: Condens. Matter 22, 384207 (2010).

  34. Exploring structures and phase relationships of ceramics from first principles

    A. Seko,

    J. Am. Ceram. Soc. 93, 1201 (2010) (feature article).

  35. Classification of spinel structures based on first-principles cluster expansion analysis

    A. Seko, F. Oba and I. Tanaka,

    Phys. Rev. B 81, 054114 (2010).

  36. Cluster expansion method for multicomponent systems based on optimal selection of structures for density-functional theory calculations

    A. Seko, Y. Koyama and I. Tanaka,

    Phys. Rev. B 80, 165122 (2009). (Editor's suggestion)

  37. First principles calculations of advanced nitrides, oxides and alloys

    I. Tanaka, A. Kuwabara, K. Yuge, A. Seko, F. Oba and K. Matsunaga,

    Key Eng. Mat. 403, 73-76 (2009).

  38. Structure and stability of a homologous series of tin oxides

    A. Seko, A. Togo, F. Oba and I. Tanaka,

    Phys. Rev. Lett. 100, 045702 (2008).

  39. First-principles-based phase diagram of the cubic BNC ternary system

    K. Yuge, A. Seko, Y. Koyama, F. Oba and I. Tanaka,

    Phys. Rev. B 77, 094121 (2008).

  40. X-ray absorption near edge structures of disordered Mg1-xZnxO solid solutions

    T. Mizoguchi, A. Seko, M. Yoshiya, H. Yoshida, T. Yoshida, W. Y. Ching and I. Tanaka,

    Phys. Rev. B 76, 195125 (2007).

  41. Ordering and segregation of a Cu75Pt25 (111) surface: A first-principles cluster expansion study

    K. Yuge, A. Seko, A. Kuwabara, F. Oba and I. Tanaka,

    Phys. Rev. B 76, 045407 (2007).

  42. First-principles study of bulk ordering and surface segregation in Pt-Rh binary alloys

    K. Yuge, A. Seko, A. Kuwabara, F. Oba and I. Tanaka,

    Phys. Rev. B 74, 174202 (2006).

  43. Free Energy Calculations of Precipitate Nucleation

    S. R. Nishitani, A. Seko, K. Yuge and I. Tanaka,

    Materials Science Forum 539-543, 2395-2400 (2006).

  44. Prediction of ground-state structures and order-disorder phase transitions in II-III spinel oxides: A combined cluster-expansion method and first-principles study

    A. Seko, K. Yuge, F. Oba, A. Kuwabara and I. Tanaka,

    Phys. Rev. B 73, 184117 (2006).

  45. First-principles study of cation disordering in MgAl2O4 spinel with cluster expansion and Monte Carlo simulation

    A. Seko, K. Yuge, F. Oba, A. Kuwabara, I. Tanaka and T. Yamamoto,

    Phys. Rev. B 73, 094116 (2006).

  46. Pressure-induced phase transition in ZnO and ZnO-MgO pseudo-binary system: A first principles lattice dynamics study

    A. Seko, F. Oba, A. Kuwabara and I. Tanaka,

    Phys. Rev. B 72, 024107 (2005).

  47. First-principles study of the effect of lattice vibrations on Cu nucleation free energy in Fe-Cu alloys

    K. Yuge, A. Seko, I. Tanaka and S. R. Nishitani,

    Phys. Rev. B 72, 174201 (2005).

  48. First principle calculations of nucleation free energy change for bcc Cu precipitates in Fe-Cu system

    S. R. Nishitani, A. Seko, I. Tanaka, H. Adachi and E. F. Fujita,

    Solid--Solid Phase Transformations in Inorganic Materials 2005 2, 669-674 (2005).

  49. First-principle Calculation on Free Energy of Precipitate Nucleation

    A. Seko, S. R. Nishitani, I. Tanaka, H. Adachi and E. F. Fujita,

    Calphad 28, 173-176 (2004).

  50. Precise Calculation of Free Energy on Precipitate Nucleation

    A. Seko, S. R. Nishitani, I. Tanaka and H. Adachi,

    J. Japan Inst. Metals, 68, 973-976 (2004).

  51. Free-Energy Calculation of Precipitate Nucleation in an Fe-Cu-Ni Alloy

    A. Seko, N. Odagaki, S. R. Nishitani, I. Tanaka and H. Adachi,

    Mater. Trans. 45, 1978-1981 (2004).

  52. Vibrational Contribution on Nucleation Free Energy of Cu Precipitates in Fe-Cu System

    K. Yuge, A. Seko, K. Kobayashi, T. Tatsuoka, S. R. Nishitani and H. Adachi,

    Mater. Trans. 45, 1473-1477 (2004).

会議プロシーディングス(機械学習)

  1. Atomic Distance Kernel for Material Property Prediction
    H. Akita, Y. Baba, H. Kashima and A. Seko International Conference on Neural Information Processing, 526 (2017).
  2. Quantum Energy Prediction using Graph Kernel
    J. Duan, A. Seko and H. Kashima Proceedings of the 2015 IEEE International Conference on Systems, Man, and Cybernetics (IEEE SMC) (2015)
  3. 第一原理計算に基づいた材料科学における機械学習の応用
    世古敦人, 信学技報 114, 63 (2015).
  4. マルチタスク学習を用いた複数物性値の同時予測
    岩瀬智亮,世古敦人,鹿島久嗣, 信学技報 113, 9-13 (2014).

会議プロシーディングス(その他)

  1. Efficient materials exploration based on systematic density-functional calculations and machine learning techniques
    I. Tanaka, A. Seko, Y. Koyama and A. Togo, AMTC Letters 4, 86-87 (2014).
  2. Volume dependence of phonon frequencies in paramagnetic bcc iron: a first-principles study
    Y. Ikeda, A. Seko, A. Togo and I. Tanaka, AMTC Letters 4, 94-95 (2014).
  3. Prediction of order-disorder transition temperature of delta-Bi2O3 by systematic first-principles calculations
    K. Shitara, A. Seko, Y. Koyama and I. Tanaka, AMTC Letters 4, 108-109 (2014).
  4. Neural network interatomic potentials for aluminum and magnesium from systematic first principles calculations
    A. Takahashi, Y. Ikeda, A. Seko and I. Tanaka, AMTC Letters 4, 114-115 (2014).
  5. Order-disorder transition of Li ions at octahedral site in LISICON-type oxides
    A. Sumitani, T. Moriasa, K. Shitara, A. Seko, Y. Koyama and I. Tanaka, AMTC Letters 4, 122-123 (2014).
  6. Structure and dynamics of oxide crystals at high temperatures by first principles calculations
    I. Tanaka, A. Seko, Y. Koyama and A. Togo, AMTC Letters 3, 98-99 (2012).
  7. Grouping of structures in cluster expansion of multicomponent systems
    A. Seko and I. Tanaka, AMTC Letters 3, 114-115 (2012).
  8. Ground-state structures in MgO-NiO crystalline solutions
    Y. Kumagai, A. Seko, F. Oba, and I. Tanaka, AMTC Letters 2, 180-181 (2010).
  9. Statistical thermodynamics of oxides by combination of cluster expansion method and first principles calculations
    I. Tanaka, A. Seko, A. Togo, and F. Oba, AMTC Letters 2, 154-155 (2010).
  10. Structure and phase stability of nonstoichiometric compounds of tin oxides
    A. Seko, A. Togo, F. Oba and I. Tanaka, AMTC Letters 1, 198-199 (2008).
  11. Atomic arrangement of delta-Bi2O3 with defective fluorite structure by first-principles calculations
    A. Matsumoto, A. Seko, Y. Koyama and I. Tanaka, AMTC Letters 1, 210-211 (2008).

書籍

  1. Descriptors for Machine Learning of Materials Data,
    A. Seko, A. Togo and I. Tanaka, in Nanoinformatics (Springer, Open access) , [arXiv:1709.01666]
  2. Toward Materials Discovery with First-Principles Datasets and Learning Methods
    I. Tanaka and A. Seko, Chap. 9 in Information Science for Materials Discovery and Design (Springer)

解説記事

  1. 第一原理計算と機械学習を用いた材料物性予測
    世古敦人,田中功 固体物理 52 (11), 733-741 (2017).
  2. マテリアルズ・インフォマティクスの現状と将来展望
    田中功,世古敦人, セラミックス 50, 517-522 (2015).
  3. 第一原理熱力学計算によるセラミックス材料の相平衡
    世古敦人,熊谷悠,大場史康,田中功, セラミックス 47, 494-499 (2012).
  4. 第一原理熱力学に基づいた相平衡の高精度計算
    世古敦人, まてりあ 51, 258-261 (2012).
  5. 高精度第一原理計算に基づいたマテリアルズ・インフォマティクスの展開
    田中功,世古敦人,大場史康,東後篤史, 工業材料 60, 23-26 (2012).
  6. 高精度第一原理計算に基づいた定量的な材料予測-マテリアルズ・インフォマティクスの展開
    田中功,東後篤史,世古敦人, セラミックス 46, 450-455 (2011)
  7. クラスター展開法を用いた相平衡の理論計算
    世古敦人,田中功, 金属 80 (2010年1月号), 24-30 (2010).
  8. 第一原理計算に基づいた酸化物の相平衡と構造探索
    田中功,世古敦人, Ceramic Data Book 2009, 37, 74-76 (2009).
  9. 第一原理計算に基づくセラミックスのナノ構造解析と設計指針:酸化スズを例に
    田中功,世古敦人,東後篤史,大場史康,松永克志, セラミックス 44, 679-683 (2009).
  10. 第一原理熱力学に基づいた相平衡の理論計算
    田中功,世古敦人,小山幸典, 機能元素のナノ材料科学,48-57 (2009).
  11. 第一原理熱力学によるナノ機能元素の理論計算
    田中功,世古敦人,弓削是貴,小山幸典,大場史康,松永克志, まてりあ 48, 299-302 (2009).