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<article article-type="research-article" dtd-version="1.3" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xml:lang="en"><front><journal-meta><journal-id journal-id-type="publisher-id">najo</journal-id><journal-title-group><journal-title xml:lang="en">Nanosystems: Physics, Chemistry, Mathematics</journal-title><trans-title-group xml:lang="ru"><trans-title>Наносистемы: физика, химия, математика</trans-title></trans-title-group></journal-title-group><issn pub-type="ppub">2220-8054</issn><issn pub-type="epub">2305-7971</issn><publisher><publisher-name>Университет ИТМО</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="doi">10.17586/2220-8054-2016-7-6-925-935</article-id><article-id custom-type="elpub" pub-id-type="custom">najo-772</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Article</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="en"><subject>PHYSICS</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="ru"><subject>ФИЗИКА</subject></subj-group></article-categories><title-group><article-title>Minimum energy path calculations with Gaussian process regression</article-title><trans-title-group xml:lang="ru"><trans-title></trans-title></trans-title-group></title-group><contrib-group><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="western" xml:lang="en"><surname>Koistinen</surname><given-names>O-P.</given-names></name></name-alternatives><bio xml:lang="en"><p>Department of Computer Science</p></bio><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="western" xml:lang="en"><surname>Maras</surname><given-names>E.</given-names></name></name-alternatives><bio xml:lang="en"><p>Department of Applied Physics</p></bio><xref ref-type="aff" rid="aff-2"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="western" xml:lang="en"><surname>Jonsson</surname><given-names>H.</given-names></name></name-alternatives><bio xml:lang="en"><p>Faculty of Physical Sciences</p><p>107 Reykjav´ık</p></bio><email xlink:type="simple">dhj@hi.is</email><xref ref-type="aff" rid="aff-3"/></contrib></contrib-group><aff xml:lang="en" id="aff-1"><institution>Helsinki Institute for Information Technology HIIT; Aalto University</institution><country>Finland</country></aff><aff xml:lang="en" id="aff-2"><institution>Aalto University</institution><country>Finland</country></aff><aff xml:lang="en" id="aff-3"><institution>University of Iceland</institution><country>Iceland</country></aff><pub-date pub-type="collection"><year>2016</year></pub-date><pub-date pub-type="epub"><day>13</day><month>08</month><year>2025</year></pub-date><volume>7</volume><issue>6</issue><fpage>925</fpage><lpage>935</lpage><permissions><copyright-statement>Copyright &amp;#x00A9; Koistinen O., Maras E., Jonsson H., 2025</copyright-statement><copyright-year>2025</copyright-year><copyright-holder xml:lang="ru">Koistinen O., Maras E., Jonsson H.</copyright-holder><copyright-holder xml:lang="en">Koistinen O., Maras E., Jonsson H.</copyright-holder><license xml:lang="ru" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>Данная работа распространяется под лицензией Creative Commons Attribution 4.0.</license-p></license><license xml:lang="en" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>This work is licensed under a Creative Commons Attribution 4.0 License.</license-p></license></permissions><self-uri xlink:href="https://nanojournal.ifmo.ru/jour/article/view/772">https://nanojournal.ifmo.ru/jour/article/view/772</self-uri><abstract><p>The calculation of minimum energy paths for transitions such as atomic and/or spin rearrangements is an important task in many contexts and can often be used to determine the mechanism and rate of transitions. An important challenge is to reduce the computational effort in such calculations, especially when ab initio or electron density functional calculations are used to evaluate the energy since they can require large computational effort. Gaussian process regression is used here to reduce significantly the number of energy evaluations needed to find minimum energy paths of atomic rearrangements. By using results of previous calculations to construct an approximate energy surface and then converge to the minimum energy path on that surface in each Gaussian process iteration, the number of energy evaluations is reduced significantly as compared with regular nudged elastic band calculations. For a test problem involving rearrangements of a heptamer island on a crystal surface, the number of energy evaluations is reduced to less than a fifth. The scaling of the computational effort with the number of degrees of freedom as well as various possible further improvements to this approach are discussed.</p></abstract><kwd-group xml:lang="en"><kwd>minimum energy path</kwd><kwd>machine learning</kwd><kwd>Gaussian process</kwd><kwd>transition mechanism</kwd><kwd>saddle point</kwd></kwd-group><funding-group><funding-statement xml:lang="en">HJ would like to thank Prof. Andrew Peterson at Brown University for helpful discussions. This work was supported by the Academy of Finland (FiDiPro program grant no. 263294) and by the Icelandic Research Fund.</funding-statement></funding-group></article-meta></front><back><ref-list><title>References</title><ref id="cit1"><label>1</label><citation-alternatives><mixed-citation xml:lang="ru">Wigner E. The Transition State Method. Trans. Faraday Soc., 1938, 34, P. 29.</mixed-citation><mixed-citation xml:lang="en">Wigner E. The Transition State Method. Trans. 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