341 citations · 470 across the 7 of their papers we have counts for
7 papers
Sequential- and Parallel- Constrained Max-value Entropy Search via Information Lower Bound
Shion Takeno, Tomoyuki Tamura, Kazuki Shitara +1
Max-value entropy search (MES) is one of the state-of-the-art approaches in Bayesian optimization (BO). In this paper, we propose a novel variant of MES for constrained problems, c…
Computational Design of Stable and Highly Ion-conductive Materials using Multi-objective Bayesian Optimization: Case Studies on Diffusion of Oxygen and Lithium
Masayuki Karasuyama, Hiroki Kasugai, Tomoyuki Tamura +1
Ion-conducting solid electrolytes are widely used for a variety of purposes. Therefore, designing highly ion-conductive materials is in strongly demand. Because of advancement in c…
Multi-objective Bayesian Optimization using Pareto-frontier Entropy
Shinya Suzuki, Shion Takeno, Tomoyuki Tamura +2
This paper studies an entropy-based multi-objective Bayesian optimization (MBO). The entropy search is successful approach to Bayesian optimization. However, for MBO, existing entr…
Exploring a potential energy surface by machine learning for characterizing atomic transport
Kenta Kanamori, Kazuaki Toyoura, Junya Honda +7
We propose a machine-learning method for evaluating the potential barrier governing atomic transport based on the preferential selection of dominant points for the atomic transport…
A 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
Kazuaki Toyoura, Daisuke Hirano, Atsuto Seko +5
In this paper, we propose a selective sampling procedure to preferentially evaluate a potential energy surface (PES) in a part of the configuration space governing a physical prope…
Prediction model of band-gap for AX binary compounds by combination of density functional theory calculations and machine learning techniques
Joohwi Lee, Atsuto Seko, Kazuki Shitara +1
Machine learning techniques are applied to make prediction models of the G0W0 band-gaps for 156 AX binary compounds using Kohn-Sham band-gaps and other fundamental information of c…
Efficient determination of alloy ground-state structures
Atsuto Seko, Kazuki Shitara, Isao Tanaka
We propose an efficient approach to accurately finding the ground-state structures in alloys based on the cluster expansion method. In this approach, a small number of candidate gr…