Atsuto Seko (Associate Professor)


Department of Materials Science and Engineering

Kyoto University

Yoshida-Honmachi, Sakyo-ku, Kyoto 606-8501, Japan

Research interests

  • Machine learning interatomic potentials

  • Developments and applications of materials informatics

  • First-principles calculations of phase diagram in ceramics systems

  • Structure predictions in oxide solid solutions and complex oxides

  • Structure predictions in nonstoichiometric oxides

Journal publications

  1. A. Seko, Machine learning potential repository
  2. A. Seko, Machine learning potentials for multicomponent systems: The Ti-Al binary system
  3. T. Nishiyama, A. Seko, and I. Tanaka, Application of machine learning potentials to predict grain boundary properties in fcc elemental metals
  4. K. Shinohara, A. Seko, T. Horiyama, M. Ishihata, J. Honda and I. Tanaka, Enumeration of nonequivalent substitutional structures using advanced data structure of binary decision diagram
  5. K. Suzuki, K. Ohura, A. Seko, Y. Iwamizu, G. Zhao, M. Hirayama, I. Tanaka and R. Kanno, Fast material search of lithium ion conducting oxides using a recommender system
  6. A. Seko and S. Ishiwata, Prediction of perovskite-related structures in ACuO3-x(A = Ca, Sr, Ba, Sc, Y, La) using density functional theory and Bayesian optimization
  7. H. Hayashi, K. Hayashi, K. Kouzai, A. Seko and I. Tanaka, Recommender System of Successful Processing Conditions for New Compounds Based on a Parallel Experimental Data Set
  8. A. Seko, A. Togo and I. Tanaka, Group-theoretical high-order rotational invariants for structural representations: Application to linearized machine learning interatomic potential
  9. A. Seko, K. Toyoura, S. Muto, T. Mizoguchi and S. Broderick, Progress in nanoinformatics and informational materials science
  10. A. Takahashi, A. Seko and I. Tanaka, Linearized machine-learning interatomic potentials for non-magnetic elemental metals: Limitation of pairwise descriptors and trend of predictive power
  11. A. Seko, H. Hayashi, and I. Tanaka, Compositional descriptor-based recommender system for the materials discovery
  12. K. Kanamori, K. Toyoura, J. Honda, K. Hattori, A. Seko, M. Karasuyama, K. Shitara, M. Shiga, A. Kuwabara, and I. Takeuchi, Exploring Potential Energy Surface by Machine Learning for Characterizing Atomic Transport
  13. A. Seko, H. Hayashi, H. Kashima and I. Tanaka, Matrix- and tensor-based recommender systems for the discovery of currently unknown inorganic compounds
  14. Y. Ikeda, F. Kormann, B. Dutta, A. Carreras, A. Seko, J. Neugebauer, I. Tanaka, Temperature-dependent phonon spectra of magnetic random solid solutions
  15. A. Takahashi, A. Seko and I. Tanaka, Conceptual and practical bases for the high accuracy of machine learning interatomic potentials: Application to elemental titanium
  16. N. Otani, A. Kuwabara, T. Ogawa, J. Matsuda, A. Seko, I. Tanaka and E. Akiba, Theoretical investigation of solid solution states of Ti1-xVxH2
  17. A. Seko, H. Hayashi, K. Nakayama, A. Takahashi, I. Tanaka, Representation of compounds for machine-learning prediction of physical properties
  18. Y. Ikeda, A. Carreras, A. Seko, A. Togo and I. Tanaka Mode decomposition based on crystallographic symmetry in the band-unfolding method
  19. K. Shitara, T. Moriasa, A. Sumitani, A. Seko, H. Hayashi, Y. Koyama, R. Huang, D. Han, H. Moriwake and I. Tanaka First-Principles Selection of Solute Elements for Er- stabilized Bi2O3Oxide-ion Conductor with Improved Long- term Stability at Moderate Temperatures
  20. J. Lee, A. Seko, K. Shitara, K. Nakayama and I. Tanaka, Prediction model of band gap for inorganic compounds by combination of density functional theory calculations and machine learning techniques
  21. K. Toyoura, D. Hirano, A. Seko, M. Shiga, A. Kuwabara, M. Karasuyama, K. Shitara and I. Takeuchi, 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
  22. A. Seko, A. Togo, H. Hayashi, K. Tsuda, L. Chaput and I. Tanaka, Prediction of low-thermal-conductivity compounds with first-principles anharmonic lattice-dynamics calculations and Bayesian optimization
  23. A. Seko, A. Takahashi and I. Tanaka, First-principles interatomic potentials for ten elemental metals via compressed sensing
  24. A. Seko and I. Tanaka, Special quasirandom structure in heterovalent ionic systems
  25. A. Seko, K. Shitara and I. Tanaka, Efficient determination of alloy ground-state structures
  26. Y. Ikeda, A. Seko, A. Togo and I. Tanaka, Phonon softening in paramagnetic body-centered cubic iron and relationship with phase transition
  27. A. Seko, A. Takahashi and I. Tanaka, Sparse representation for a potential energy surface
  28. A. Seko, T. Maekawa, K. Tsuda and I. Tanaka, Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single and binary component solids
  29. A. Seko and I. Tanaka, Cluster expansion of multicomponent ionic systems with controlled accuracy: Importance of long-range interactions in heterovalent ionic system
  30. T. Yokoyama, F. Oba, A. Seko, H. Hayashi, Y. Nose, and I. Tanaka, Theoretical photovoltaic conversion efficiencies of ZnSnP2, CdSnP2, and Zn1-xCdxSnP2 alloys
  31. K. Fujimura, A. Seko, Y. Koyama, A. Kuwabara, I. Kishida, K. Shitara, C. A. J. Fisher, H. Moriwake and I. Tanaka, Accelerated materials design of lithium superionic conductors based on first-principles calculations and machine learning algorithms
  32. B. Liu, A. Seko and I. Tanaka, Cluster expansion with controlled accuracy for the MgO/ZnO pseudobinary system via first-principles calculations
  33. A. Seko, Y. Koyama, A. Matsumoto and I. Tanaka, First-principles molecular dynamics study for average structure and oxygen diffusivity at high temperature in cubic Bi2O3
  34. Y. Kumagai, Y. Soda, F. Oba, A. Seko and I. Tanaka, First-principles calculations of the phase diagrams and band gaps in CuInSe2-CuGaSe2 and CuInSe2-CuAlSe2 pseudobinary systems
  35. Y. Kumagai, A. Seko, F. Oba and I. Tanaka, Ground-state search in multicomponent magnetic systems
  36. A. Seko and I. Tanaka, Grouping of structures for cluster expansion of multicomponent systems with controlled accuracy
  37. I. Tanaka, A. Togo, A. Seko, F. Oba, Y. Koyama and A. Kuwabara, Thermodynamics and structures of oxide crystals by a systematic set of first principles calculations
    J. Mater. Chem, 20, 10335-10344 (2010).
  38. F. Oba, M. Choi, A. Togo, A. Seko and I. Tanaka, Native defects in oxide semiconductors: a density functional approach
  39. I. Tanaka, A. Seko, A. Togo, Y. Koyama and F. Oba, Phase relationships and structures of inorganic crystals by a combination of the cluster expansion method and first principles calculations
  40. A. Seko, Exploring structures and phase relationships of ceramics from first principles
  41. A. Seko, F. Oba and I. Tanaka, Classification of spinel structures based on first-principles cluster expansion analysis
  42. A. Seko, Y. Koyama and I. Tanaka, Cluster expansion method for multicomponent systems based on optimal selection of structures for density-functional theory calculations
    Phys. Rev. B 80, 165122 (2009). (Editors’ Suggestion)
  43. I. Tanaka, A. Kuwabara, K. Yuge, A. Seko, F. Oba and K. Matsunaga, First principles calculations of advanced nitrides, oxides and alloys
    Key Eng. Mat. 403, 73-76 (2009).
  44. A. Seko, A. Togo, F. Oba and I. Tanaka, Structure and stability of a homologous series of tin oxides
  45. K. Yuge, A. Seko, Y. Koyama, F. Oba and I. Tanaka, First-principles-based phase diagram of the cubic BNC ternary system
  46. T. Mizoguchi, A. Seko, M. Yoshiya, H. Yoshida, T. Yoshida, W. Y. Ching and I. Tanaka, X-ray absorption near edge structures of disordered Mg1-xZnxO solid solutions
  47. K. Yuge, A. Seko, A. Kuwabara, F. Oba and I. Tanaka, Ordering and segregation of a Cu75Pt25 (111) surface: A first-principles cluster expansion study
  48. K. Yuge, A. Seko, A. Kuwabara, F. Oba and I. Tanaka, First-principles study of bulk ordering and surface segregation in Pt-Rh binary alloys
  49. S. R. Nishitani, A. Seko, K. Yuge and I. Tanaka, Free Energy Calculations of Precipitate Nucleation
    Materials Science Forum 539-543, 2395-2400 (2006).
  50. A. Seko, K. Yuge, F. Oba, A. Kuwabara and I. Tanaka, Prediction of ground-state structures and order-disorder phase transitions in II-III spinel oxides: A combined cluster-expansion method and first-principles study
  51. A. Seko, K. Yuge, F. Oba, A. Kuwabara, I. Tanaka and T. Yamamoto, First-principles study of cation disordering in MgAl2O4 spinel with cluster expansion and Monte Carlo simulation
  52. A. Seko, F. Oba, A. Kuwabara and I. Tanaka, Pressure-induced phase transition in ZnO and ZnO-MgO pseudo-binary system: A first principles lattice dynamics study
  53. K. Yuge, A. Seko, I. Tanaka and S. R. Nishitani, First-principles study of the effect of lattice vibrations on Cu nucleation free energy in Fe-Cu alloys
  54. S. R. Nishitani, A. Seko, I. Tanaka, H. Adachi and E. F. Fujita, First principle calculations of nucleation free energy change for bcc Cu precipitates in Fe-Cu system
    Solid–Solid Phase Transformations in Inorganic Materials 2005 2, 669-674 (2005).
  55. A. Seko, S. R. Nishitani, I. Tanaka, H. Adachi and E. F. Fujita, First-principle Calculation on Free Energy of Precipitate Nucleation
    Calphad 28, 173-176 (2004).
  56. A. Seko, S. R. Nishitani, I. Tanaka and H. Adachi, Precise Calculation of Free Energy on Precipitate Nucleation
    J. Japan Inst. Metals, 68, 973-976 (2004).
  57. A. Seko, N. Odagaki, S. R. Nishitani, I. Tanaka and H. Adachi, Free-Energy Calculation of Precipitate Nucleation in an Fe-Cu-Ni Alloy
    Mater. Trans. 45, 1978-1981 (2004).
  58. K. Yuge, A. Seko, K. Kobayashi, T. Tatsuoka, S. R. Nishitani and H. Adachi, Vibrational Contribution on Nucleation Free Energy of Cu Precipitates in Fe-Cu System
    Mater. Trans. 45, 1473-1477 (2004).