{"id":132104,"date":"2021-12-10T09:23:45","date_gmt":"2021-12-10T17:23:45","guid":{"rendered":"https:\/\/lifeboat.com\/blog\/2021\/12\/simulating-matter-on-the-quantum-scale-with-ai"},"modified":"2021-12-10T09:23:45","modified_gmt":"2021-12-10T17:23:45","slug":"simulating-matter-on-the-quantum-scale-with-ai","status":"publish","type":"post","link":"https:\/\/lifeboat.com\/blog\/2021\/12\/simulating-matter-on-the-quantum-scale-with-ai","title":{"rendered":"Simulating matter on the quantum scale with AI"},"content":{"rendered":"<p style=\"padding-right: 20px\"><a class=\"aligncenter blog-photo\" href=\"https:\/\/lifeboat.com\/blog.images\/simulating-matter-on-the-quantum-scale-with-ai.jpg\"><\/a><\/p>\n<p>These longstanding challenges are both related to how functionals behave when presented with a system that exhibits \u201cfractional electron character.\u201d By using a neural network to represent the functional and tailoring our training dataset to capture the fractional electron behaviour expected for the exact functional, we found that we could solve the problems of delocalization and spin symmetry-breaking. Our functional also showed itself to be highly accurate on broad, large-scale benchmarks, suggesting that this data-driven approach can capture aspects of the exact functional that have thus far been elusive.<\/p>\n<p>For years, computer simulations have played a central role in modern engineering, making it possible to provide reliable answers to questions like \u201cwill this bridge stay up?\u201d to \u201cwill this rocket make it into space?\u201d As technology increasingly turns to the quantum scale to explore questions about materials, medicines, and catalysts, including those we\u2019ve never seen or even imagined, deep learning shows promise to accurately simulate matter at this quantum mechanical level.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>These longstanding challenges are both related to how functionals behave when presented with a system that exhibits \u201cfractional electron character.\u201d By using a neural network to represent the functional and tailoring our training dataset to capture the fractional electron behaviour expected for the exact functional, we found that we could solve the problems of delocalization [\u2026]<\/p>\n","protected":false},"author":396,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[11,1617,6],"tags":[],"class_list":["post-132104","post","type-post","status-publish","format-standard","hentry","category-biotech-medical","category-quantum-physics","category-robotics-ai"],"_links":{"self":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/posts\/132104","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\/396"}],"replies":[{"embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/comments?post=132104"}],"version-history":[{"count":0,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/posts\/132104\/revisions"}],"wp:attachment":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/media?parent=132104"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/categories?post=132104"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/tags?post=132104"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}