{"id":1384,"date":"2024-07-31T12:20:37","date_gmt":"2024-07-31T12:20:37","guid":{"rendered":"https:\/\/www.peter-zaspel.de\/?p=1384"},"modified":"2025-04-12T12:28:08","modified_gmt":"2025-04-12T12:28:08","slug":"new-development-in-multi-fidelity-machine-learning-methods-opens-up-possibilities-for-the-use-of-heterogeneous-data-for-the-prediction-of-quantum-chemical-properties","status":"publish","type":"post","link":"https:\/\/www.peter-zaspel.de\/?p=1384","title":{"rendered":"New development in multi-fidelity machine learning methods opens up possibilities for the use of heterogeneous data for the prediction of quantum chemical properties"},"content":{"rendered":"\n<p>V. Vinod and P. Zaspel.\u00a0<a href=\"http:\/\/10.0.4.64\/2632-2153\/ad7f25\">Assessing non-nested configurations of multifidelity machine learning for quantum-chemical properties<\/a>. Machine Learning: Science and Technology, 5, 045005, 2024. DOI:\u00a0<a href=\"http:\/\/doi.org\/10.1088\/2632-2153\/ad7f25\">10.1088\/2632-2153\/ad7f25<\/a>; also available as\u00a0<em>arXiv:<\/em>2407.17087.<\/p>\n\n\n\n<p>Multi-fidelity methods in machine learning (ML) of quantum chemistry (QC) properties have made high accuracy low cost models more accessible to the community. These have been used in application for a range of properties including excitation energies. Most multi-fidelity methods usually require a nested configuration of the training data, that is, calculations for a geometry are to be made at the lower fidelities as well as the higher fidelities.&nbsp;<br>In a recent work, available as a preprint the authors, Vivin Vinod and Peter Zaspel assess a non-nested configuration of multi-fidelity machine learning (MFML) and optimized MFML (o-MFML) methods. Preliminary results suggest that while MFML would still require a nested data structure, o-MFML can generalize reasonably well over a non-nested training data structure. That is, o-MFML opens up avenues for the use of heterogeneous datasets reducing the requirement to make costly calculations for high-fidelity data.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>V. Vinod and P. Zaspel.\u00a0Assessing non-nested configurations of multifidelity machine learning for quantum-chemical properties. Machine Learning: Science and Technology, 5, 045005, 2024. DOI:\u00a010.1088\/2632-2153\/ad7f25; also available as\u00a0arXiv:2407.17087. Multi-fidelity methods in machine learning (ML) of quantum chemistry (QC) properties have made high<\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_import_markdown_pro_load_document_selector":0,"_import_markdown_pro_submit_text_textarea":"","footnotes":""},"categories":[6,1],"tags":[22,27,16,20,30,29],"class_list":["post-1384","post","type-post","status-publish","format-standard","hentry","category-news","category-uncategorized","tag-excitation-energies","tag-heterogeneous-data","tag-machine-learning","tag-multi-fidelity","tag-qemfi","tag-quantum-chemistry"],"_links":{"self":[{"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=\/wp\/v2\/posts\/1384","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=1384"}],"version-history":[{"count":4,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=\/wp\/v2\/posts\/1384\/revisions"}],"predecessor-version":[{"id":1497,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=\/wp\/v2\/posts\/1384\/revisions\/1497"}],"wp:attachment":[{"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=1384"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=1384"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=1384"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}