{"id":1718,"date":"2026-06-08T13:20:01","date_gmt":"2026-06-08T13:20:01","guid":{"rendered":"https:\/\/www.peter-zaspel.de\/?p=1718"},"modified":"2026-06-08T13:20:02","modified_gmt":"2026-06-08T13:20:02","slug":"chemical-space-sampling-with-novel-active-learning-cuts-training-data-cost-by-an-order-of-magnitude","status":"publish","type":"post","link":"https:\/\/www.peter-zaspel.de\/?p=1718","title":{"rendered":"Chemical space sampling with novel active learning cuts training data cost by an order of magnitude"},"content":{"rendered":"\n<p>Vivin Vinod and Peter Zaspel have developed a faster, more efficient way to train machine learning models on complex chemical data. Detailed in their new paper, &#8220;LFaB: Low Fidelity as Bias for Active Learning in the Chemical Configuration Space&#8221; in the <em>Journal of Chemical Theory and Computation<\/em>, they introduced a novel bias-based active learning strategy. By using a lower-fidelity output as a proxy for model bias, their method dramatically outperforms both traditional variance-based active learning and standard random sampling. The LFaB method is highly adaptable, proving its effectiveness across a wide range of chemical properties including excitation energies.<\/p>\n\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Vivin Vinod and Peter Zaspel have developed a faster, more efficient way to train machine learning models on complex chemical data. Detailed in their new paper, &#8220;LFaB: Low Fidelity as Bias for Active Learning in the Chemical Configuration Space&#8221; in<\/p>\n","protected":false},"author":3,"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":[1,6],"tags":[22,20],"class_list":["post-1718","post","type-post","status-publish","format-standard","hentry","category-uncategorized","category-news","tag-excitation-energies","tag-multi-fidelity"],"_links":{"self":[{"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=\/wp\/v2\/posts\/1718","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\/3"}],"replies":[{"embeddable":true,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=1718"}],"version-history":[{"count":2,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=\/wp\/v2\/posts\/1718\/revisions"}],"predecessor-version":[{"id":1720,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=\/wp\/v2\/posts\/1718\/revisions\/1720"}],"wp:attachment":[{"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=1718"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=1718"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=1718"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}