{"id":109,"date":"2020-06-15T16:42:17","date_gmt":"2020-06-15T16:42:17","guid":{"rendered":"http:\/\/mlhpc2.peter-zaspel.de\/?p=109"},"modified":"2020-06-15T17:30:59","modified_gmt":"2020-06-15T17:30:59","slug":"machine-learning-in-quantum-chemistry","status":"publish","type":"post","link":"https:\/\/www.peter-zaspel.de\/?p=109","title":{"rendered":"Machine Learning in Quantum Chemistry"},"content":{"rendered":"\n<p>In this research project, we are interested in the prediction of properties for molecules. <br><br>The project touches the following fields:<\/p>\n\n\n\n<ul class=\"wp-block-list\"><li>prediction of properties of molecules by quantum chemistry simulation software<\/li><li>optimal feature representation for molecules in machine learning<\/li><li>various types of machine learning techniques<\/li><\/ul>\n\n\n\n<p>This has tremendously important applications in the field of virtual material design, drug discovery, \u2026<\/p>\n\n\n\n<p>The actual work can range from utilizing and comparing existing machine learning methods in that field to developing completely new approaches.<\/p>\n\n\n\n<p>Here some links:<\/p>\n\n\n\n<ul class=\"wp-block-list\"><li><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpclett.9b03664\">https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpclett.9b03664<\/a><\/li><li><a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/abs\/10.1002\/anie.201709686\">https:\/\/onlinelibrary.wiley.com\/doi\/abs\/10.1002\/anie.201709686<\/a><\/li><\/ul>\n","protected":false},"excerpt":{"rendered":"<p>In this research project, we are interested in the prediction of properties for molecules. The project touches the following fields: prediction of properties of molecules by quantum chemistry simulation software optimal feature representation for molecules in machine learning various types<\/p>\n","protected":false},"author":1,"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":[4],"tags":[],"class_list":["post-109","post","type-post","status-publish","format-standard","hentry","category-summer-research-topics"],"_links":{"self":[{"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=\/wp\/v2\/posts\/109","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\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=109"}],"version-history":[{"count":2,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=\/wp\/v2\/posts\/109\/revisions"}],"predecessor-version":[{"id":126,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=\/wp\/v2\/posts\/109\/revisions\/126"}],"wp:attachment":[{"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=109"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=109"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.peter-zaspel.de\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=109"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}