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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">mrisel</journal-id><journal-title-group><journal-title xml:lang="en">Magnetic Resonance in Solids</journal-title><trans-title-group xml:lang="ru"><trans-title>Magnetic Resonance in Solids</trans-title></trans-title-group></journal-title-group><issn pub-type="epub">2072-5981</issn><publisher><publisher-name>Kazan Federal University</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="doi">10.26907/mrsej-20102</article-id><article-id custom-type="elpub" pub-id-type="custom">mrisel-32</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="ru"><subject>Статьи</subject></subj-group></article-categories><title-group><article-title>Calibrating optical spectra using machine learning algorithms</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>Shakirov</surname><given-names>M. A.</given-names></name></name-alternatives><bio xml:lang="en"><p>Кремлевская, 18, 420008 Казань</p></bio><email xlink:type="simple">mars.shakirov@gmail.com</email><xref ref-type="aff" rid="aff-1"/></contrib></contrib-group><aff xml:lang="en" id="aff-1"><institution>Kazan Federal University</institution><country>Russian Federation</country></aff><pub-date pub-type="collection"><year>2020</year></pub-date><pub-date pub-type="epub"><day>25</day><month>01</month><year>2020</year></pub-date><volume>22</volume><issue>1</issue><elocation-id>20102 (11 pp.)</elocation-id><permissions><copyright-statement>Copyright &amp;#x00A9; Shakirov M.A., 2024</copyright-statement><copyright-year>2024</copyright-year><copyright-holder xml:lang="ru">Shakirov M.A.</copyright-holder><copyright-holder xml:lang="en">Shakirov M.A.</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://www.mrsej.ru/jour/article/view/32">https://www.mrsej.ru/jour/article/view/32</self-uri><abstract><p>We suggest an approach using machine learning random forest algorithms to comparing and calibrating the results of calculations of transition energies in organic molecules by ZINDO/S (Zerner's intermediate neglect of differential overlap) and TDDFT (time-dependent density-functional theory) methods. We show how our machine learning model, trained on a relatively small data set can improve the results of semi-empirical methods and obtain absorption spectra comparable to TDDFT calculations.</p></abstract><kwd-group xml:lang="en"><kwd>machine learning</kwd><kwd>random forest</kwd><kwd>TDDFT</kwd><kwd>semi-empirical calculations</kwd><kwd>spectroscopy</kwd></kwd-group><funding-group><funding-statement xml:lang="en">This work was supported by the subsidy of the Ministry of Science and Higher Education of the Russian Federation (3.2166.2017) allocated to Kazan Federal University for performing the project part of the state assignment in the area of scientific activities.</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">Cramer C. J. 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