{"id":5585,"date":"2020-03-11T15:43:41","date_gmt":"2020-03-11T15:43:41","guid":{"rendered":"https:\/\/www.blopig.com\/blog\/?p=5585"},"modified":"2020-03-11T15:43:41","modified_gmt":"2020-03-11T15:43:41","slug":"bayesian-optimization-and-correlated-torsion-angles-in-small-molecules","status":"publish","type":"post","link":"https:\/\/www.blopig.com\/blog\/2020\/03\/bayesian-optimization-and-correlated-torsion-angles-in-small-molecules\/","title":{"rendered":"Bayesian Optimization and Correlated Torsion Angles\u2014in Small Molecules"},"content":{"rendered":"\n<p>Our collaborator, <a href=\"https:\/\/www.chem.pitt.edu\/person\/geoffrey-hutchison\">Prof. Geoff Hutchison<\/a> from the University of Pittsburg recently took part in the <a href=\"https:\/\/www.rsc.org\/events\/detail\/43176\/2020-rscposter-twitter-conference\">Royal Society of Chemistry&#8217;s 2020 Twitter Poster Conference<\/a>, to highlight the great work carried out by one of my DPhil students, Lucian Leung Chan, on the application of Bayesian optimization to conformer generation:<\/p>\n\n\n\n<figure class=\"wp-block-embed-twitter wp-block-embed is-type-rich is-provider-twitter\"><div class=\"wp-block-embed__wrapper\">\n<blockquote class=\"twitter-tweet\" data-width=\"550\" data-dnt=\"true\"><p lang=\"en\" dir=\"ltr\">Bayesian Sampling of Molecular Conformers &#8211; with <a href=\"https:\/\/twitter.com\/gmm?ref_src=twsrc%5Etfw\">@gmm<\/a> and <a href=\"https:\/\/twitter.com\/chan_lucian?ref_src=twsrc%5Etfw\">@chan_lucian<\/a> <br><br>aka, how to find low-energy molecular geometries efficiently<a href=\"https:\/\/twitter.com\/hashtag\/RSCPoster?src=hash&amp;ref_src=twsrc%5Etfw\">#RSCPoster<\/a> <a href=\"https:\/\/twitter.com\/hashtag\/RSCPhys?src=hash&amp;ref_src=twsrc%5Etfw\">#RSCPhys<\/a> <a href=\"https:\/\/t.co\/sY8fEG0JoW\">pic.twitter.com\/sY8fEG0JoW<\/a><\/p>&mdash; Geoff Hutchison (@ghutchis@mastodon.social) (@ghutchis) <a href=\"https:\/\/twitter.com\/ghutchis\/status\/1234629812636962816?ref_src=twsrc%5Etfw\">March 3, 2020<\/a><\/blockquote><script async src=\"https:\/\/platform.twitter.com\/widgets.js\" charset=\"utf-8\"><\/script>\n<\/div><\/figure>\n\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Our collaborator, Prof. Geoff Hutchison from the University of Pittsburg recently took part in the Royal Society of Chemistry&#8217;s 2020 Twitter Poster Conference, to highlight the great work carried out by one of my DPhil students, Lucian Leung Chan, on the application of Bayesian optimization to conformer generation:<\/p>\n","protected":false},"author":35,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"nf_dc_page":"","wikipediapreview_detectlinks":true,"_monsterinsights_skip_tracking":false,"_monsterinsights_sitenote_active":false,"_monsterinsights_sitenote_note":"","_monsterinsights_sitenote_category":0,"ngg_post_thumbnail":0,"_jetpack_memberships_contains_paid_content":false,"footnotes":""},"categories":[187,52,258,201],"tags":[259,295,131,294],"ppma_author":[488],"class_list":["post-5585","post","type-post","status-publish","format-standard","hentry","category-cheminformatics","category-conferences","category-optimization","category-small-molecules","tag-bayesian-optimization","tag-collaborations","tag-conformer-generation","tag-rsc"],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"authors":[{"term_id":488,"user_id":35,"is_guest":0,"slug":"garrett","display_name":"Garrett","avatar_url":"https:\/\/secure.gravatar.com\/avatar\/df625261419c37dd5c5937e37f17a732626acd6eea1e6fabd03d935c25b453bf?s=96&d=mm&r=g","0":null,"1":"","2":"","3":"","4":"","5":"","6":"","7":"","8":""}],"_links":{"self":[{"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/posts\/5585","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/users\/35"}],"replies":[{"embeddable":true,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/comments?post=5585"}],"version-history":[{"count":1,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/posts\/5585\/revisions"}],"predecessor-version":[{"id":5587,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/posts\/5585\/revisions\/5587"}],"wp:attachment":[{"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/media?parent=5585"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/categories?post=5585"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/tags?post=5585"},{"taxonomy":"author","embeddable":true,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/ppma_author?post=5585"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}