{"id":1142484,"date":"2025-06-18T08:47:09","date_gmt":"2025-06-18T15:47:09","guid":{"rendered":"https:\/\/www.microsoft.com\/en-us\/research\/?post_type=msr-video&#038;p=1142484"},"modified":"2025-06-18T08:47:10","modified_gmt":"2025-06-18T15:47:10","slug":"dft-for-drug-and-material-discovery","status":"publish","type":"msr-video","link":"https:\/\/www.microsoft.com\/en-us\/research\/video\/dft-for-drug-and-material-discovery\/","title":{"rendered":"DFT for drug and material discovery"},"content":{"rendered":"\n<p>Density Functional Theory (DFT) is the workhorse method in chemistry and physics for predicting the formation and properties of molecules and materials. Among many other applications, it plays a crucial role in screening pipelines for drug and material discovery, where candidate molecules or materials are proposed, verified through simulators like DFT, and then sent to the lab for validation.<\/p>\n\n\n\n<p>Current DFT methods, however, have limited resolution, leading to many candidates being sent to the lab, with a large fraction failing experimental verification. Additionally, promising candidates may be incorrectly screened out before they reach the lab.<\/p>\n\n\n\n<p>With our new deep-learning powered DFT model, we aim to bring the accuracy of DFT to the level of experimental measurements resulting in a more targeted set of candidates with a higher experimental success rate, greatly accelerating scientific discovery.<\/p>\n\n\n\n<p>Read more about DFT: <a href=\"https:\/\/www.microsoft.com\/en-us\/research\/blog\/breaking-bonds-breaking-ground-advancing-the-accuracy-of-computational-chemistry-with-deep-learning\/\">https:\/\/www.microsoft.com\/en-us\/research\/blog\/breaking-bonds-breaking-ground-advancing-the-accuracy-of-computational-chemistry-with-deep-learning\/<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Density Functional Theory (DFT) is the workhorse method in chemistry and physics for predicting the formation and properties of molecules and materials. Among many other applications, it plays a crucial role in screening pipelines for drug and material discovery, where candidate molecules or materials are proposed, verified through simulators like DFT, and then sent to [&hellip;]<\/p>\n","protected":false},"featured_media":1142485,"template":"","meta":{"msr-url-field":"","msr-podcast-episode":"","msrModifiedDate":"","msrModifiedDateEnabled":false,"ep_exclude_from_search":false,"_classifai_error":"","msr_hide_image_in_river":null,"footnotes":""},"research-area":[13556],"msr-video-type":[],"msr-locale":[268875],"msr-post-option":[269148,269142],"msr-session-type":[260230],"msr-impact-theme":[],"msr-pillar":[],"msr-episode":[],"msr-research-theme":[],"class_list":["post-1142484","msr-video","type-msr-video","status-publish","has-post-thumbnail","hentry","msr-research-area-artificial-intelligence","msr-locale-en_us","msr-post-option-approved-for-river","msr-post-option-include-in-river"],"msr_download_urls":"","msr_external_url":"https:\/\/youtu.be\/ckXVse-XZMQ","msr_secondary_video_url":"","msr_video_file":"http:\/\/0","_links":{"self":[{"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-video\/1142484","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-video"}],"about":[{"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/types\/msr-video"}],"version-history":[{"count":1,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-video\/1142484\/revisions"}],"predecessor-version":[{"id":1142489,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-video\/1142484\/revisions\/1142489"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/media\/1142485"}],"wp:attachment":[{"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/media?parent=1142484"}],"wp:term":[{"taxonomy":"msr-research-area","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/research-area?post=1142484"},{"taxonomy":"msr-video-type","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-video-type?post=1142484"},{"taxonomy":"msr-locale","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-locale?post=1142484"},{"taxonomy":"msr-post-option","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-post-option?post=1142484"},{"taxonomy":"msr-session-type","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-session-type?post=1142484"},{"taxonomy":"msr-impact-theme","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-impact-theme?post=1142484"},{"taxonomy":"msr-pillar","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-pillar?post=1142484"},{"taxonomy":"msr-episode","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-episode?post=1142484"},{"taxonomy":"msr-research-theme","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-research-theme?post=1142484"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}