{"id":105878,"date":"2020-04-22T14:45:06","date_gmt":"2020-04-22T21:45:06","guid":{"rendered":"https:\/\/lifeboat.com\/blog\/2020\/04\/quantum-chemistry-simulations-offers-beguiling-possibility-of-solving-chemistry"},"modified":"2020-04-22T14:45:06","modified_gmt":"2020-04-22T21:45:06","slug":"quantum-chemistry-simulations-offers-beguiling-possibility-of-solving-chemistry","status":"publish","type":"post","link":"https:\/\/lifeboat.com\/blog\/2020\/04\/quantum-chemistry-simulations-offers-beguiling-possibility-of-solving-chemistry","title":{"rendered":"Quantum chemistry simulations offers beguiling possibility of \u2018solving chemistry\u2019"},"content":{"rendered":"

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Using machine learning three groups, including researchers at IBM and DeepMind, have simulated atoms and small molecules more accurately than existing quantum chemistry methods. In separate papers on the arXiv <\/em>preprint server the teams each use neural networks to represent wave functions of electrons that surround the molecules\u2019 atoms. This wave function is the mathematical solution of the Schr\u00f6dinger equation, which describes the probabilities of where electrons can be found around molecules. It offers the tantalising hope of \u2018solving chemistry\u2019 altogether, simulating reactions with complete accuracy. Normally that goal would require impractically large amounts of computing power. The new studies now offer a compromise of relatively high accuracy at a reasonable amount of processing power.<\/p>\n

Each group only simulates simple systems, with ethene among the most complex, and they all emphasise that the approaches are at their very earliest stages. \u2018If we\u2019re able to understand how materials work at the most fundamental, atomic level, we could better design everything from photovoltaics to drug molecules,\u2019 says James Spencer<\/a> from DeepMind in London, UK. \u2018While this work doesn\u2019t achieve that quite yet, we think it\u2019s a step in that direction.\u2019<\/p>\n

Two approaches appeared on arXiv<\/em> just a few days apart in September 2019, both combining deep machine learning and Quantum Monte Carlo (QMC) methods. Researchers at DeepMind, part of the Alphabet group of companies that owns Google, and Imperial College London call theirs Fermi Net. They posted an updated preprint paper describing it in early March 2020<\/a>.1<\/sup> Frank No\u00e9<\/a>\u2019s team at the Free University of Berlin, Germany, calls its approach, which directly incorporates physical knowledge about wave functions, PauliNet<\/a>.2<\/sup><\/p>\n","protected":false},"excerpt":{"rendered":"

Using machine learning three groups, including researchers at IBM and DeepMind, have simulated atoms and small molecules more accurately than existing quantum chemistry methods. In separate papers on the arXiv preprint server the teams each use neural networks to represent wave functions of electrons that surround the molecules\u2019 atoms. This wave function is the mathematical [\u2026]<\/p>\n","protected":false},"author":513,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[19,41,2229,1617,6],"tags":[],"class_list":["post-105878","post","type-post","status-publish","format-standard","hentry","category-chemistry","category-information-science","category-mathematics","category-quantum-physics","category-robotics-ai"],"_links":{"self":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/posts\/105878","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=105878"}],"version-history":[{"count":0,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/posts\/105878\/revisions"}],"wp:attachment":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/media?parent=105878"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/categories?post=105878"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/tags?post=105878"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}