296 citations
- Kyoto UniversityJP32 papers
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Showing 2015 · cond-mat.mtrl-sciShow all
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cond-mat.mtrl-sci2015★ 63 cited
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…
cond-mat.mtrl-sci2015
Sparse selection of bases in neural-network potential for crystalline and liquid Si
Ryo Kobayashi, Tomoyuki Tamura, Ichiro Takeuchi +1
The neural-network interatomic potential for crystalline and liquid Si has been developed using the forward stepwise regression technique to reduce the number of bases with keeping…