View in EDS HTML Full Text PDF Full Text

Fine‐tuning ab initio XANES spectra calculations using the Bayesian optimization algorithm.

Saved in:
Bibliographic Details
Title: Fine‐tuning ab initio XANES spectra calculations using the Bayesian optimization algorithm.
Authors: Sapronov, Andrey A.1 (AUTHOR) andrey.sapronov@kit.edu, Doronkin, Dmitry E.1,2 (AUTHOR) dmitry.doronkin@kit.edu, Grunwaldt, Jan-Dierk1,2 (AUTHOR)
Source: Journal of Synchrotron Radiation. Sep2026, Vol. 33 Issue 5, p1455-1466. 12p.
Subjects: X-ray absorption near edge structure, Surrogate-based optimization, Ligands (Chemistry), Spectrum analysis, Lattice constants, Simulation software, Oxidation states
Abstract: Theoretical modeling of X‐ray absorption near‐edge structure (XANES) spectra is often performed to interpret experimental spectra and to relate spectral features to the atomic and electronic structure of materials. The sensitivity of the XANES spectra to coordination environment, oxidation state and structural disorder is explored using FEFF and FDMNES simulation codes. With a suitable configuration of these instruments, one can also explore the quantitative characteristics of the studied materials, such as lattice constant, nanoparticle geometry, coordination numbers and longer‐range ordering. However, fine‐tuning the input parameters is often resource‐consuming and non‐intuitive. We test the application of the Bayesian optimization (BO) algorithm in finding the most optimal simulation parameters for the theoretical XANES spectra and compare the results using different spectrum similarity metrics. The BO method outperforms the random search technique by a factor of three in speed and shows that the correlation‐based metrics provide better shape‐level agreement than those defined as normalized distance. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Synchrotron Radiation is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
Full text is not displayed to guests.
FullText Links:
  – Type: pdflink
Text:
  Availability: 1
Header DbId: egs
DbLabel: Engineering Source
An: 196828798
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: Fine‐tuning ab initio XANES spectra calculations using the Bayesian optimization algorithm.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Sapronov%2C+Andrey+A%2E%22">Sapronov, Andrey A.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> andrey.sapronov@kit.edu</i><br /><searchLink fieldCode="AR" term="%22Doronkin%2C+Dmitry+E%2E%22">Doronkin, Dmitry E.</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> dmitry.doronkin@kit.edu</i><br /><searchLink fieldCode="AR" term="%22Grunwaldt%2C+Jan-Dierk%22">Grunwaldt, Jan-Dierk</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22Journal+of+Synchrotron+Radiation%22">Journal of Synchrotron Radiation</searchLink>. Sep2026, Vol. 33 Issue 5, p1455-1466. 12p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22X-ray+absorption+near+edge+structure%22">X-ray absorption near edge structure</searchLink><br /><searchLink fieldCode="DE" term="%22Surrogate-based+optimization%22">Surrogate-based optimization</searchLink><br /><searchLink fieldCode="DE" term="%22Ligands+%28Chemistry%29%22">Ligands (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Spectrum+analysis%22">Spectrum analysis</searchLink><br /><searchLink fieldCode="DE" term="%22Lattice+constants%22">Lattice constants</searchLink><br /><searchLink fieldCode="DE" term="%22Simulation+software%22">Simulation software</searchLink><br /><searchLink fieldCode="DE" term="%22Oxidation+states%22">Oxidation states</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Theoretical modeling of X‐ray absorption near‐edge structure (XANES) spectra is often performed to interpret experimental spectra and to relate spectral features to the atomic and electronic structure of materials. The sensitivity of the XANES spectra to coordination environment, oxidation state and structural disorder is explored using FEFF and FDMNES simulation codes. With a suitable configuration of these instruments, one can also explore the quantitative characteristics of the studied materials, such as lattice constant, nanoparticle geometry, coordination numbers and longer‐range ordering. However, fine‐tuning the input parameters is often resource‐consuming and non‐intuitive. We test the application of the Bayesian optimization (BO) algorithm in finding the most optimal simulation parameters for the theoretical XANES spectra and compare the results using different spectrum similarity metrics. The BO method outperforms the random search technique by a factor of three in speed and shows that the correlation‐based metrics provide better shape‐level agreement than those defined as normalized distance. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Synchrotron Radiation is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=196828798
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1107/S1600577526006430
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 12
        StartPage: 1455
    Subjects:
      – SubjectFull: X-ray absorption near edge structure
        Type: general
      – SubjectFull: Surrogate-based optimization
        Type: general
      – SubjectFull: Ligands (Chemistry)
        Type: general
      – SubjectFull: Spectrum analysis
        Type: general
      – SubjectFull: Lattice constants
        Type: general
      – SubjectFull: Simulation software
        Type: general
      – SubjectFull: Oxidation states
        Type: general
    Titles:
      – TitleFull: Fine‐tuning ab initio XANES spectra calculations using the Bayesian optimization algorithm.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Sapronov, Andrey A.
      – PersonEntity:
          Name:
            NameFull: Doronkin, Dmitry E.
      – PersonEntity:
          Name:
            NameFull: Grunwaldt, Jan-Dierk
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 01
              M: 09
              Text: Sep2026
              Type: published
              Y: 2026
          Identifiers:
            – Type: issn-print
              Value: 09090495
          Numbering:
            – Type: volume
              Value: 33
            – Type: issue
              Value: 5
          Titles:
            – TitleFull: Journal of Synchrotron Radiation
              Type: main
ResultId 1