{"id":132082,"date":"2021-12-09T21:24:35","date_gmt":"2021-12-10T05:24:35","guid":{"rendered":"https:\/\/lifeboat.com\/blog\/2021\/12\/simulating-matter-on-the-nanoscale-with-ai"},"modified":"2021-12-09T21:24:35","modified_gmt":"2021-12-10T05:24:35","slug":"simulating-matter-on-the-nanoscale-with-ai","status":"publish","type":"post","link":"https:\/\/lifeboat.com\/blog\/2021\/12\/simulating-matter-on-the-nanoscale-with-ai","title":{"rendered":"Simulating matter on the nanoscale with AI"},"content":{"rendered":"<p><a class=\"aligncenter blog-photo\" href=\"https:\/\/lifeboat.com\/blog.images\/simulating-matter-on-the-nanoscale-with-ai2.jpg\"><\/a><\/p>\n<p>\ud83d\ude03<\/p>\n<hr>\n<p>In a paper published today in the scientific journal <i><i>Science<\/i>,<\/i> DeepMind demonstrates how neural networks can be used to describe electron interactions in chemical systems more accurately than existing methods.<\/p>\n<p>Density Functional Theory, established in the 1960s, describes the mapping between electron density and interaction energy. For more than 50 years, the exact nature of mapping between <a href=\"https:\/\/phys.org\/tags\/electron+density\/\" rel=\"tag\" class=\"\">electron density<\/a> and interaction energy\u2014the so-called density functional\u2014has remained unknown. In a significant advancement for the field, DeepMind has shown that <a href=\"https:\/\/phys.org\/tags\/neural+networks\/\" rel=\"tag\" class=\"\">neural networks<\/a> can be used to build a more accurate map of the <a href=\"https:\/\/phys.org\/tags\/density\/\" rel=\"tag\" class=\"\">density<\/a> and interaction between electrons than was previously attainable.<\/p>\n<p>By expressing the functional as a neural network and incorporating exact properties into the <a href=\"https:\/\/phys.org\/tags\/training+data\/\" rel=\"tag\" class=\"\">training data<\/a>, DeepMind was able to train the model to learn functionals free from two important systematic errors\u2014the delocalisation error and spin symmetry breaking\u2014resulting in a better description of a broad class of chemical reactions.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\ud83d\ude03 In a paper published today in the scientific journal Science, DeepMind demonstrates how neural networks can be used to describe electron interactions in chemical systems more accurately than existing methods. Density Functional Theory, established in the 1960s, describes the mapping between electron density and interaction energy. For more than 50 years, the exact nature [\u2026]<\/p>\n","protected":false},"author":513,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[19,1965,4,6],"tags":[],"class_list":["post-132082","post","type-post","status-publish","format-standard","hentry","category-chemistry","category-mapping","category-nanotechnology","category-robotics-ai"],"_links":{"self":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/posts\/132082","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/users\/513"}],"replies":[{"embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/comments?post=132082"}],"version-history":[{"count":0,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/posts\/132082\/revisions"}],"wp:attachment":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/media?parent=132082"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/categories?post=132082"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/tags?post=132082"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}