341 citations · 470 across the 7 of their papers we have counts for
3 papers · 1 filter
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…