# Determination of Stable Proton Configurations by Black-Box Optimization Using an Ising Machine

https://mdr.nims.go.jp/datasets/5c36e926-074d-439f-b56f-2fcd8c20e4b7

## File

- [lin-et-al-2025-determination-of-stable-proton-configurations-by-black-box-optimization-using-an-ising-machine.pdf](https://mdr.nims.go.jp/filesets/8169036a-e7e2-499b-878f-955045565992/download) ([Detail](https://mdr.nims.go.jp/filesets/8169036a-e7e2-499b-878f-955045565992.md))

## Id

5c36e926-074d-439f-b56f-2fcd8c20e4b7

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-05-22T00:44:40.282726Z

## Updated at

2025-05-22T23:30:18.812606Z

## Published at

2025-05-22T07:32:07.106259Z

## Doi



## First published url

https://doi.org/10.1021/acs.jpcc.4c07104

## Date published

2025-02-06

## Recorded date published

2025-2-6

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Determination of Stable Proton Configurations by Black-Box Optimization Using
    an Ising Machine
  title_type: original
  lang: en

## Description

- description: Stable proton configurations in solid-state materials are a prerequisite
    for the theoretical microscopic investigation of solid-state proton-conductive
    materials. However, a large number of initial atomistic configurations should
    be considered to find stable proton configurations, and relaxation calculations
    using the density functional theory approach are required for each initial configuration.
    Consequently, the determination of stable configurations is a difficult and time-consuming
    task. Furthermore, when the size of the simulation cells or the number of doped
    atoms increases, the number of initial configurations leads to a combinatorial
    explosion, rendering the computation infeasible. In this study, black-box optimization
    was combined with an Ising machine and density functional calculations to perform
    an efficient search for stable proton configurations. Scandium-doped barium zirconate,
    a typical high-proton conductive oxide, was selected as the model system. The
    Ising machine was able to rapidly select the initial atomistic configuration,
    ultimately leading to stable proton configurations after subsequent relaxation
    calculations. This optimization strategy should be able to solve various issues
    related to configuration optimization in solid-state materials, thereby promoting
    novel scientific discoveries.
  description_type: abstract
  lang: und

## Creator

- name: Jianbo Lin
  role: author
- name: Tomofumi Tada
  role: author
  orcid: https://orcid.org/0000-0003-3093-3779
- name: Ai Koizumi
  role: author
- name: Masato Sumita
  role: author
  orcid: https://orcid.org/0000-0002-3506-1028
- name: Koji Tsuda
  role: author
  orcid: https://orcid.org/0000-0002-4288-1606
- name: Ryo Tamura
  role: author
  orcid: https://orcid.org/0000-0002-0349-358X

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

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## Keyword

- subject: Machine learning
  schema: not_defined
- subject: Ising machine
  schema: not_defined
- subject: Proton configuration
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

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## Data origin



## Embargo



## Journal

- title: The Journal of Physical Chemistry C
  issn: '19327447'
  volume: '129'
  issue: '5'
  start_page: 2332
  end_page: 2340

## Conference



## Related item



## Funding

- identifier: JPMXP1020230327
  funder_name: Ministry of Education, Culture, Sports, Science and Technology
- identifier: JPMXP1122683430
  funder_name: Ministry of Education, Culture, Sports, Science and Technology
- identifier: JPMJCR2234
  funder_name: Core Research for Evolutional Science and Technology
- identifier: 21H01008
  funder_name: Japan Society for the Promotion of Science

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## Fileset

- id: 8169036a-e7e2-499b-878f-955045565992
  filename: lin-et-al-2025-determination-of-stable-proton-configurations-by-black-box-optimization-using-an-ising-machine.pdf
  content_type: application/pdf
  size: 4666076
  md5: b37c37102f3bbe96efbeebeb1db7250b

## Thumbnail

fileset_id: 8169036a-e7e2-499b-878f-955045565992
filename: lin-et-al-2025-determination-of-stable-proton-configurations-by-black-box-optimization-using-an-ising-machine.pdf