-
Bayesian Optimization with Gaussian Processes Assisted by Deep Learning for Material Designs
Shin Kiyohara, Yu Kumagai
The Journal of Physical Chemistry Letters 5244-5251 2025/05/18
Publisher:
American Chemical Society (ACS)
DOI：
10.1021/acs.jpclett.5c00592
ISSN：
1948-7185
eISSN：
1948-7185
-
Oxygen Defect Engineering of Hexagonal Perovskite Oxides to Boost Catalytic Performance for Aerobic Oxidation of Sulfides to Sulfones
Keiju Wachi, Masashi Makizawa, Takeshi Aihara, Shin Kiyohara, Yu Kumagai, Keigo Kamata
ADVANCED FUNCTIONAL MATERIALS 2025/04/03
DOI：
10.1002/adfm.202425452
ISSN：
1616-301X
eISSN：
1616-3028
-
Universal Polaronic Behavior in Elemental Doping of MoS2 from First-Principles
Soungmin Bae, Ibuki Miyamoto, Shin Kiyohara, Yu Kumagai
ACS Nano 2024/12/02
Publisher:
American Chemical Society (ACS)
DOI：
10.1021/acsnano.4c08366
ISSN：
1936-0851
eISSN：
1936-086X
-
First-principles calculations on dislocations in MgO
Shin Kiyohara, Tomohito Tsuru, Yu Kumagai
Science and Technology of Advanced Materials 25 (1) 2024/09/02
Publisher:
Informa UK Limited
DOI：
10.1080/14686996.2024.2393567
ISSN：
1468-6996
eISSN：
1878-5514
-
Target Material Property‐Dependent Cluster Analysis of Inorganic Compounds
Nobuya Sato, Akira Takahashi, Shin Kiyohara, Kei Terayama, Ryo Tamura, Fumiyasu Oba
Advanced Intelligent Systems 2024/08/05
Publisher:
Wiley
DOI：
10.1002/aisy.202400253
ISSN：
2640-4567
eISSN：
2640-4567
-
Copper Phosphate Nanostructures as Catalysts for the Direct Methane Oxidation
Aoi Matsuda, Takeshi Aihara, Shin Kiyohara, Yu Kumagai, Michikazu Hara, Keigo Kamata
ACS Applied Nano Materials 7 (9) 10155-10167 2024/05/10
DOI：
10.1021/acsanm.4c00549
eISSN：
2574-0970
-
Band Alignment of Oxides by Learnable Structural-Descriptor-Aided Neural Network and Transfer Learning
Shin Kiyohara, Yoyo Hinuma, Fumiyasu Oba
Journal of the American Chemical Society 146 (14) 9697-9708 2024/03/28
Publisher:
American Chemical Society (ACS)
DOI：
10.1021/jacs.3c13574
ISSN：
0002-7863
eISSN：
1520-5126
-
Nanosized Ti-Based Perovskite Oxides as Acid-Base Bifunctional Catalysts for Cyanosilylation of Carbonyl Compounds
Takeshi Aihara, Wataru Aoki, Shin Kiyohara, Yu Kumagai, Keigo Kamata, Michikazu Hara
ACS APPLIED MATERIALS & INTERFACES 15 (14) 17957-17968 2023/04
DOI：
10.1021/acsami.3c01629
ISSN：
1944-8244
eISSN：
1944-8252
-
Unique Atomic and Electronic Structures of Oxygen Vacancies in Amorphous SnO2 from First Principles and Informatics
Shin Kiyohara, David Mora-Fonz, Alexander Shluger, Yu Kumagai, Fumiyasu Oba
JOURNAL OF PHYSICAL CHEMISTRY C 2022/11
DOI：
10.1021/acs.jpcc.2c04764
ISSN：
1932-7447
eISSN：
1932-7455
-
Simulated carbon K edge spectral database of organic molecules
Kiyou Shibata, Kakeru Kikumasa, Shin Kiyohara, Teruyasu Mizoguchi
SCIENTIFIC DATA 9 (1) 2022/05
DOI：
10.1038/s41597-022-01303-8
eISSN：
2052-4463
-
Automatic determination of the spectrum-structure relationship by tree structure-based unsupervised and supervised learning
Shin Kiyohara, Kakeru Kikumasa, Kiyou Shibata, Teruyasu Mizoguchi
ULTRAMICROSCOPY 233 2022/03
DOI：
10.1016/j.ultramic.2021.113438
ISSN：
0304-3991
eISSN：
1879-2723
-
Quantification of the Properties of Organic Molecules Using Core-Loss Spectra as Neural Network Descriptors
Kakeru Kikumasa, Shin Kiyohara, Kiyou Shibata, Teruyasu Mizoguchi
ADVANCED INTELLIGENT SYSTEMS 4 (1) 2022/01
DOI：
10.1002/aisy.202100103
eISSN：
2640-4567
-
Radial Distribution Function from X-ray Absorption near Edge Structure with an Artificial Neural Network
Shin Kiyohara, Teruyasu Mizoguchi
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 89 (10) 2020/10
DOI：
10.7566/JPSJ.89.103001
ISSN：
0031-9015
-
Learning excited states from ground states by using an artificial neural network
Shin Kiyohara, Masashi Tsubaki, Teruyasu Mizoguchi
NPJ COMPUTATIONAL MATERIALS 6 (1) 2020/06
DOI：
10.1038/s41524-020-0336-3
eISSN：
2057-3960
-
Prediction of interface and vacancy segregation energies at silver interfaces without determining interface structures
Ryuken Otani, Shin Kiyohara, Kiyou Shibata, Teruyasu Mizoguchi
APPLIED PHYSICS EXPRESS 13 (6) 2020/06
DOI：
10.35848/1882-0786/ab8b6c
ISSN：
1882-0778
eISSN：
1882-0786
-
Machine learning approaches for ELNES/XANES
Teruyasu Mizoguchi, Shin Kiyohara
MICROSCOPY 69 (2) 92-109 2020/04
DOI：
10.1093/jmicro/dfz109
ISSN：
2050-5698
eISSN：
2050-5701
-
Machine learning for structure determination and investigating the structure-property relationships of interfaces
Hiromi Oda, Shin Kiyohara, Teruyasu Mizoguchi
JOURNAL OF PHYSICS-MATERIALS 2 (3) 2019/07
DOI：
10.1088/2515-7639/ab15c8
eISSN：
2515-7639
-
Quantitative estimation of properties from core-loss spectrum via neural network
Shin Kiyohara, Masashi Tsubaki, Kunyen Liao, Teruyasu Mizoguchi
JOURNAL OF PHYSICS-MATERIALS 2 (2) 2019/04
DOI：
10.1088/2515-7639/ab0b68
eISSN：
2515-7639
-
Data-driven approach for the prediction and interpretation of core-electron loss spectroscopy
Shin Kiyohara, Tomohiro Miyata, Koji Tsuda, Teruyasu Mizoguchi
SCIENTIFIC REPORTS 8 2018/09
DOI：
10.1038/s41598-018-30994-6
ISSN：
2045-2322
-
Element-based optimization of waste ceramic materials and glasses recycling
Ichiro Daigo, Shin Kiyohara, Tomoki Okada, Daisaku Okamoto, Yoshikazu Goto
RESOURCES CONSERVATION AND RECYCLING 133 375-384 2018/06
DOI：
10.1016/j.resconrec.2017.11.012
ISSN：
0921-3449
eISSN：
1879-0658
-
Searching the stable segregation configuration at the grain boundary by a Monte Carlo tree search
Shin Kiyohara, Teruyasu Mizoguchi
JOURNAL OF CHEMICAL PHYSICS 148 (24) 2018/06
DOI：
10.1063/1.5023139
ISSN：
0021-9606
eISSN：
1089-7690
-
Bayesian optimization for efficient determination of metal oxide grain boundary structures
Shun Kikuchi, Hiromi Oda, Shin Kiyohara, Teruyasu Mizoguchi
PHYSICA B-CONDENSED MATTER 532 24-28 2018/03
DOI：
10.1016/j.physb.2017.03.006
ISSN：
0921-4526
eISSN：
1873-2135
-
Effective search for stable segregation configurations at grain boundaries with data-mining techniques
Shin Kiyohara, Teruyasu Mizoguchi
PHYSICA B-CONDENSED MATTER 532 9-14 2018/03
DOI：
10.1016/j.physb.2017.05.019
ISSN：
0921-4526
eISSN：
1873-2135
-
Atomic-scale nanostructures by advanced electron microscopy and informatics
Peer-reviewed
Teruyasu Mizoguchi, Shin Kiyohara, Yuichi Ikuhara, Naoya Shibata
Nanoinformatics 157-178 2018/01/15
DOI：
10.1007/978-981-10-7617-6_8
-
Transfer Learning to Accelerate Interface Structure Searches
Hiromi Oda, Shin Kiyohara, Koji Tsuda, Teruyasu Mizoguchi
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN 86 (12) 2017/12
DOI：
10.7566/JPSJ.86.123601
ISSN：
0031-9015
-
Prediction of interface structures and energies via virtual screening
Shin Kiyohara, Hiromi Oda, Tomohiro Miyata, Teruyasu Mizoguchi
SCIENCE ADVANCES 2 (11) 2016/11
DOI：
10.1126/sciadv.1600746
ISSN：
2375-2548
-
Acceleration of stable interface structure searching using a kriging approach
Shin Kiyohara, Hiromi Oda, Koji Tsuda, Teruyasu Mizoguchi
JAPANESE JOURNAL OF APPLIED PHYSICS 55 (4) 2016/04
DOI：
10.7567/JJAP.55.045502
ISSN：
0021-4922
eISSN：
1347-4065
-
Investigation of Segregation of Silver at Copper Grain Boundaries by First Principles and Empirical Potential Calculations
Shin Kiyohara, Teruyasu Mizoguchi
FRONTIERS IN MATERIALS SCIENCE (FMS2015) 1763 2016
DOI：
10.1063/1.4961349
ISSN：
0094-243X
