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, I Tanaka Physical review letters 115 (20), 205901, 2015 | 187 | 2015 |

Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single-and binary-component solids A Seko, T Maekawa, K Tsuda, I Tanaka Physical Review B 89 (5), 054303, 2014 | 146 | 2014 |

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, I Tanaka Physical Review B 93 (11), 115104, 2016 | 116 | 2016 |

Structure and stability of a homologous series of tin oxides A Seko, A Togo, F Oba, I Tanaka Physical review letters 100 (4), 045702, 2008 | 113 | 2008 |

Cluster expansion method for multicomponent systems based on optimal selection of structures for density-functional theory calculations A Seko, Y Koyama, I Tanaka Physical Review B 80 (16), 165122, 2009 | 105 | 2009 |

Pressure-induced phase transition in ZnO and pseudobinary system: A first-principles lattice dynamics study A Seko, F Oba, A Kuwabara, I Tanaka Physical Review B 72 (2), 024107, 2005 | 103 | 2005 |

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, ... Advanced Energy Materials 3 (8), 980-985, 2013 | 94 | 2013 |

Representation of compounds for machine-learning prediction of physical properties A Seko, H Hayashi, K Nakayama, A Takahashi, I Tanaka Physical Review B 95 (14), 144110, 2017 | 90 | 2017 |

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, I Tanaka Physical Review B 73 (18), 184117, 2006 | 87 | 2006 |

Native defects in oxide semiconductors: a density functional approach F Oba, M Choi, A Togo, A Seko, I Tanaka Journal of Physics: Condensed Matter 22 (38), 384211, 2010 | 66 | 2010 |

First-principles study of bulk ordering and surface segregation in Pt-Rh binary alloys K Yuge, A Seko, A Kuwabara, F Oba, I Tanaka Physical Review B 74 (17), 174202, 2006 | 65 | 2006 |

First-principles study of cation disordering in spinel with cluster expansion and Monte Carlo simulation A Seko, K Yuge, F Oba, A Kuwabara, I Tanaka, T Yamamoto Physical Review B 73 (9), 094116, 2006 | 51 | 2006 |

Sparse representation for a potential energy surface A Seko, A Takahashi, I Tanaka Physical Review B 90 (2), 024101, 2014 | 47 | 2014 |

First-principles interatomic potentials for ten elemental metals via compressed sensing A Seko, A Takahashi, I Tanaka Physical Review B 92 (5), 054113, 2015 | 44 | 2015 |

First-principles calculations of the phase diagrams and band gaps in CuInSe-CuGaSe and CuInSe-CuAlSe pseudobinary systems Y Kumagai, Y Soda, F Oba, A Seko, I Tanaka Physical Review B 85 (3), 033203, 2012 | 38 | 2012 |

First-principles calculation on free energy of precipitate nucleation A Seko, SR Nishitani, I Tanaka, H Adachi, EF Fujita Calphad 28 (2), 173-176, 2004 | 37 | 2004 |

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, ... Physical Review B 93 (5), 054112, 2016 | 35 | 2016 |

First-principles-based phase diagram of the cubic BNC ternary system K Yuge, A Seko, Y Koyama, F Oba, I Tanaka Physical Review B 77 (9), 094121, 2008 | 35 | 2008 |

Free-energy calculation of precipitate nucleation in an Fe-Cu-Ni alloy A Seko, N Odagaki, SR Nishitani, I Tanaka, H Adachi Materials transactions 45 (7), 1978-1981, 2004 | 32 | 2004 |

Ordering and segregation of a surface: A first-principles cluster expansion study K Yuge, A Seko, A Kuwabara, F Oba, I Tanaka Physical Review B 76 (4), 045407, 2007 | 31 | 2007 |