{"id":7320,"date":"2021-05-30T01:02:22","date_gmt":"2021-05-29T23:02:22","guid":{"rendered":"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/"},"modified":"2021-05-30T01:02:22","modified_gmt":"2021-05-29T23:02:22","slug":"physics-colloquium-integrating-electronic-structure-theory-and-machine-learning","status":"publish","type":"events","link":"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/","title":{"rendered":"Physics Colloquium: Integrating Electronic Structure Theory and Machine Learning"},"content":{"rendered":"<section class=\"wp-block-unilux-blocks-free-section section\"><div class=\"container xl:max-w-screen-xl\"><p><strong>Integrating Electronic Structure Theory and Machine Learning<\/strong><\/p><p>Our recent work focuses on using machine learning (ML) to understand chemical phenomena (such as the nature of complex reaction networks)[1] and predict the properties of new molecules and materials[2]. A major driver of this is the desire to build accurate, data-efficient models, which do not require enormous reference datasets for training, as we want to be able to apply these methods to any problem of chemical interest, not just to those for which &#8220;big data&#8221; happens to be available. This is achieved by using strong physical priors, e.g. in the form of baseline models or by tightly integrating ML and electronic structure theory[3]. In addition to being data-efficient, the latter approach also expands the applicability of ML in chemistry, by providing access to electronic properties and energies on an equal footing.<\/p><p><strong>Bio:<\/strong> Johannes Margraf is a group leader at the Fritz Haber Institute in Berlin working on chemical machine learning and electronic structure theory. Before this he was a PostDoc at TU Munich and the University of Florida.<\/p><p>[1] Stocker, S.; Cs\u00e1nyi, G.; Reuter, K.; Margraf, J. T.\u00a0 Nat. Commun. 2020, 11, 5505.<\/p><p>[2] Wengert, S.; Cs\u00e1nyi, G.; Reuter, K.; Margraf, J. T. Chem. Sci. 2021, 12, 4536.<\/p><p>[3] Margraf, J. T.; Reuter, K. Nat. Commun. 2021, 12, 344.<\/p><\/div><\/section>","protected":false},"excerpt":{"rendered":"<p>Integrating Electronic Structure Theory and Machine Learning<\/p>\n","protected":false},"author":0,"featured_media":7321,"parent":0,"menu_order":0,"comment_status":"open","ping_status":"closed","template":"","format":"standard","meta":{"featured_image_focal_point":[],"show_featured_caption":false,"ulux_newsletter_groups":"","uluxPostTitle":"","uluxPrePostTitle":"","_trash_the_other_posts":false,"_price":"","_stock":"","_tribe_ticket_header":"","_tribe_default_ticket_provider":"","_tribe_ticket_capacity":"0","_ticket_start_date":"","_ticket_end_date":"","_tribe_ticket_show_description":"","_tribe_ticket_show_not_going":false,"_tribe_ticket_use_global_stock":"","_tribe_ticket_global_stock_level":"","_global_stock_mode":"","_global_stock_cap":"","_tribe_rsvp_for_event":"","_tribe_ticket_going_count":"","_tribe_ticket_not_going_count":"","_tribe_tickets_list":"[]","_tribe_ticket_has_attendee_info_fields":false,"event_start_date":"2021-07-29 16:00:00","event_end_date":"2021-07-29 17:00:00","event_speaker_name":"Dr. Johannes Margraf, invited by Prof. Dr. Alexandre Tkatchenko","event_speaker_link":"","event_is_online":false,"event_location":"Campus Limpertsberg, B\u00e2timent des Sciences, BS 0.03","event_street":"","event_location_link":"","event_zip_code":"","event_city":"","event_country":"LU"},"events-topic":[315],"events-type":[],"organisation":[80],"authorship":[],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO Premium plugin v22.3 (Yoast SEO v22.3) - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>Physics Colloquium: Integrating Electronic Structure Theory and Machine Learning - FSTM events I Uni.lu<\/title>\n<meta name=\"description\" content=\"Integrating Electronic Structure Theory and Machine Learning\" \/>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/\" \/>\n<meta property=\"og:locale\" content=\"en_GB\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Physics Colloquium: Integrating Electronic Structure Theory and Machine Learning\" \/>\n<meta property=\"og:description\" content=\"Integrating Electronic Structure Theory and Machine Learning\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/\" \/>\n<meta property=\"og:site_name\" content=\"FSTM EN\" \/>\n<meta property=\"article:publisher\" content=\"https:\/\/www.facebook.com\/fstm.uni.lu\/\" \/>\n<meta property=\"og:image\" content=\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2026\/03\/03111650\/FSTM_SM-Profile_1600x1600px-scaled.jpg\" \/>\n\t<meta property=\"og:image:width\" content=\"2560\" \/>\n\t<meta property=\"og:image:height\" content=\"2560\" \/>\n\t<meta property=\"og:image:type\" content=\"image\/jpeg\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"Estimated reading time\" \/>\n\t<meta name=\"twitter:data1\" content=\"1 minute\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"WebPage\",\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/\",\"url\":\"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/\",\"name\":\"Physics Colloquium: Integrating Electronic Structure Theory and Machine Learning - FSTM events I Uni.lu\",\"isPartOf\":{\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/#website\"},\"primaryImageOfPage\":{\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/#primaryimage\"},\"image\":{\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/#primaryimage\"},\"thumbnailUrl\":\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2021\/05\/physics_colloquium_integrating_electronic_structure_theory_and_machine_learning.jpg\",\"datePublished\":\"2021-05-29T23:02:22+00:00\",\"dateModified\":\"2021-05-29T23:02:22+00:00\",\"description\":\"Integrating Electronic Structure Theory and Machine Learning\",\"breadcrumb\":{\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/#breadcrumb\"},\"inLanguage\":\"en-GB\",\"potentialAction\":[{\"@type\":\"ReadAction\",\"target\":[\"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/\"]}]},{\"@type\":\"ImageObject\",\"inLanguage\":\"en-GB\",\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/#primaryimage\",\"url\":\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2021\/05\/physics_colloquium_integrating_electronic_structure_theory_and_machine_learning.jpg\",\"contentUrl\":\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2021\/05\/physics_colloquium_integrating_electronic_structure_theory_and_machine_learning.jpg\",\"width\":800,\"height\":600},{\"@type\":\"BreadcrumbList\",\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/#breadcrumb\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"Home\",\"item\":\"https:\/\/www.uni.lu\/en\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"Faculty of Science, Technology and Medicine\",\"item\":\"https:\/\/www.uni.lu\/fstm-en\/\"},{\"@type\":\"ListItem\",\"position\":3,\"name\":\"Events\",\"item\":\"https:\/\/www.uni.lu\/fstm-en\/events\/\"},{\"@type\":\"ListItem\",\"position\":4,\"name\":\"Physics Colloquium: Integrating Electronic Structure Theory and Machine Learning\"}]},{\"@type\":\"WebSite\",\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/#website\",\"url\":\"https:\/\/www.uni.lu\/fstm-en\/\",\"name\":\"FSTM\",\"description\":\"Faculty of Science, Technology and Medicine I Uni.lu\",\"publisher\":{\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/#organization\"},\"alternateName\":\"Faculty of Science, Technology and Medicine I University of Luxembourg\",\"potentialAction\":[{\"@type\":\"SearchAction\",\"target\":{\"@type\":\"EntryPoint\",\"urlTemplate\":\"https:\/\/www.uni.lu\/fstm-en\/?s={search_term_string}\"},\"query-input\":\"required name=search_term_string\"}],\"inLanguage\":\"en-GB\"},{\"@type\":\"Organization\",\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/#organization\",\"name\":\"FSTM - University of Luxembourg I Uni.lu\",\"alternateName\":\"Faculty of Science, Technology and Medicine\",\"url\":\"https:\/\/www.uni.lu\/fstm-en\/\",\"logo\":{\"@type\":\"ImageObject\",\"inLanguage\":\"en-GB\",\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/#\/schema\/logo\/image\/\",\"url\":\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2026\/03\/03111650\/FSTM_SM-Profile_1600x1600px-scaled.jpg\",\"contentUrl\":\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2026\/03\/03111650\/FSTM_SM-Profile_1600x1600px-scaled.jpg\",\"width\":2560,\"height\":2560,\"caption\":\"FSTM - University of Luxembourg I Uni.lu\"},\"image\":{\"@id\":\"https:\/\/www.uni.lu\/fstm-en\/#\/schema\/logo\/image\/\"},\"sameAs\":[\"https:\/\/www.facebook.com\/fstm.uni.lu\/\",\"https:\/\/www.linkedin.com\/showcase\/fstm-uni-lu\"]}]}<\/script>\n<!-- \/ Yoast SEO Premium plugin. -->","yoast_head_json":{"title":"Physics Colloquium: Integrating Electronic Structure Theory and Machine Learning - FSTM events I Uni.lu","description":"Integrating Electronic Structure Theory and Machine Learning","robots":{"index":"index","follow":"follow","max-snippet":"max-snippet:-1","max-image-preview":"max-image-preview:large","max-video-preview":"max-video-preview:-1"},"canonical":"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/","og_locale":"en_GB","og_type":"article","og_title":"Physics Colloquium: Integrating Electronic Structure Theory and Machine Learning","og_description":"Integrating Electronic Structure Theory and Machine Learning","og_url":"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/","og_site_name":"FSTM EN","article_publisher":"https:\/\/www.facebook.com\/fstm.uni.lu\/","og_image":[{"width":2560,"height":2560,"url":"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2026\/03\/03111650\/FSTM_SM-Profile_1600x1600px-scaled.jpg","type":"image\/jpeg"}],"twitter_card":"summary_large_image","twitter_misc":{"Estimated reading time":"1 minute"},"schema":{"@context":"https:\/\/schema.org","@graph":[{"@type":"WebPage","@id":"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/","url":"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/","name":"Physics Colloquium: Integrating Electronic Structure Theory and Machine Learning - FSTM events I Uni.lu","isPartOf":{"@id":"https:\/\/www.uni.lu\/fstm-en\/#website"},"primaryImageOfPage":{"@id":"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/#primaryimage"},"image":{"@id":"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/#primaryimage"},"thumbnailUrl":"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2021\/05\/physics_colloquium_integrating_electronic_structure_theory_and_machine_learning.jpg","datePublished":"2021-05-29T23:02:22+00:00","dateModified":"2021-05-29T23:02:22+00:00","description":"Integrating Electronic Structure Theory and Machine Learning","breadcrumb":{"@id":"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/#breadcrumb"},"inLanguage":"en-GB","potentialAction":[{"@type":"ReadAction","target":["https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/"]}]},{"@type":"ImageObject","inLanguage":"en-GB","@id":"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/#primaryimage","url":"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2021\/05\/physics_colloquium_integrating_electronic_structure_theory_and_machine_learning.jpg","contentUrl":"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2021\/05\/physics_colloquium_integrating_electronic_structure_theory_and_machine_learning.jpg","width":800,"height":600},{"@type":"BreadcrumbList","@id":"https:\/\/www.uni.lu\/fstm-en\/events\/physics-colloquium-integrating-electronic-structure-theory-and-machine-learning\/#breadcrumb","itemListElement":[{"@type":"ListItem","position":1,"name":"Home","item":"https:\/\/www.uni.lu\/en"},{"@type":"ListItem","position":2,"name":"Faculty of Science, Technology and Medicine","item":"https:\/\/www.uni.lu\/fstm-en\/"},{"@type":"ListItem","position":3,"name":"Events","item":"https:\/\/www.uni.lu\/fstm-en\/events\/"},{"@type":"ListItem","position":4,"name":"Physics Colloquium: Integrating Electronic Structure Theory and Machine Learning"}]},{"@type":"WebSite","@id":"https:\/\/www.uni.lu\/fstm-en\/#website","url":"https:\/\/www.uni.lu\/fstm-en\/","name":"FSTM","description":"Faculty of Science, Technology and Medicine I Uni.lu","publisher":{"@id":"https:\/\/www.uni.lu\/fstm-en\/#organization"},"alternateName":"Faculty of Science, Technology and Medicine I University of Luxembourg","potentialAction":[{"@type":"SearchAction","target":{"@type":"EntryPoint","urlTemplate":"https:\/\/www.uni.lu\/fstm-en\/?s={search_term_string}"},"query-input":"required name=search_term_string"}],"inLanguage":"en-GB"},{"@type":"Organization","@id":"https:\/\/www.uni.lu\/fstm-en\/#organization","name":"FSTM - University of Luxembourg I Uni.lu","alternateName":"Faculty of Science, Technology and Medicine","url":"https:\/\/www.uni.lu\/fstm-en\/","logo":{"@type":"ImageObject","inLanguage":"en-GB","@id":"https:\/\/www.uni.lu\/fstm-en\/#\/schema\/logo\/image\/","url":"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2026\/03\/03111650\/FSTM_SM-Profile_1600x1600px-scaled.jpg","contentUrl":"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2026\/03\/03111650\/FSTM_SM-Profile_1600x1600px-scaled.jpg","width":2560,"height":2560,"caption":"FSTM - University of Luxembourg I Uni.lu"},"image":{"@id":"https:\/\/www.uni.lu\/fstm-en\/#\/schema\/logo\/image\/"},"sameAs":["https:\/\/www.facebook.com\/fstm.uni.lu\/","https:\/\/www.linkedin.com\/showcase\/fstm-uni-lu"]}]}},"_links":{"self":[{"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/events\/7320"}],"collection":[{"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/events"}],"about":[{"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/types\/events"}],"replies":[{"embeddable":true,"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/comments?post=7320"}],"version-history":[{"count":0,"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/events\/7320\/revisions"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/media\/7321"}],"wp:attachment":[{"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/media?parent=7320"}],"wp:term":[{"taxonomy":"events-topic","embeddable":true,"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/events-topic?post=7320"},{"taxonomy":"events-type","embeddable":true,"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/events-type?post=7320"},{"taxonomy":"organisation","embeddable":true,"href":"https:\/\/www.uni.lu\/fstm-en\/wp-json\/wp\/v2\/organisation?post=7320"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}