(opens in new tab)<\/span><\/a>. The initial molecule has a QED of 0.4, and the final molecule has a QED of 0.9<\/p><\/div>\nFor the second challenge, we used an architecture known as a variational autoencoder to discover a space of meaningful specification vectors. In this architecture, a discriminative GGNN is used to predict some property Y of a molecule X, and the internal vector representations in this discriminative GGNN are used as the specification vector for a generative GGNN. Since these internal representations contain information about both the structure of molecule X and the property Y, continuous optimization methods can be used to find the representation that optimizes property Y; the representation is then decoded to find useful molecules. Example molecules generated by the new system are shown in Figures 2 and 3.<\/p>\n
Collaborating with experts<\/h3>\n
The results in the paper are very promising on simple molecule design tasks. However, deep learning methods for molecule generation are still in their infancy, and real-world molecule design is a very complicated process with many different objectives to consider, such as molecule efficacy, specificity, side effects, and production costs. To make significant further progress will require collaboration of machine learning experts and expert chemists. One of the main aims of this paper is to showcase the basic capabilities of deep learning in this space and thereby act as a starting point for dialogue with chemistry experts to see how these methods could enhance their productivity and have the most impact.<\/p>\n","protected":false},"excerpt":{"rendered":"
In 1928, Alexander Fleming accidentally let his petri dishes go moldy, a mistake that would lead to the breakthrough discovery of penicillin and save the lives of countless people. From these haphazard beginnings, the pharmaceutical industry has grown into one of the most technically advanced and valuable sectors, driven by incredible progress in chemistry and […]<\/p>\n","protected":false},"author":37074,"featured_media":551418,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"msr-url-field":"","msr-podcast-episode":"","msrModifiedDate":"","msrModifiedDateEnabled":false,"ep_exclude_from_search":false,"footnotes":""},"categories":[241770],"tags":[],"research-area":[13556],"msr-region":[],"msr-event-type":[],"msr-locale":[268875],"msr-post-option":[],"msr-impact-theme":[],"msr-promo-type":[],"msr-podcast-series":[],"class_list":["post-551157","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-artificial-intelligence","msr-research-area-artificial-intelligence","msr-locale-en_us"],"msr_event_details":{"start":"","end":"","location":""},"podcast_url":"","podcast_episode":"","msr_research_lab":[],"msr_impact_theme":[],"related-publications":[],"related-downloads":[],"related-videos":[],"related-academic-programs":[],"related-groups":[694878],"related-projects":[689607,323543],"related-events":[508112],"related-researchers":[{"type":"guest","value":"alex-gaunt","user_id":"582994","display_name":"Alex Gaunt","author_link":"Alex Gaunt","is_active":true,"last_first":"Gaunt, Alex ","people_section":0,"alias":"alex-gaunt"}],"msr_type":"Post","featured_image_thumbnail":"","byline":"Alex Gaunt, Marc Brockschmidt, and Miltos Allamanis","formattedDate":"November 29, 2018","formattedExcerpt":"In 1928, Alexander Fleming accidentally let his petri dishes go moldy, a mistake that would lead to the breakthrough discovery of penicillin and save the lives of countless people. From these haphazard beginnings, the pharmaceutical industry has grown into one of the most technically advanced…","locale":{"slug":"en_us","name":"English","native":"","english":"English"},"_links":{"self":[{"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/posts\/551157"}],"collection":[{"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/users\/37074"}],"replies":[{"embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/comments?post=551157"}],"version-history":[{"count":9,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/posts\/551157\/revisions"}],"predecessor-version":[{"id":840919,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/posts\/551157\/revisions\/840919"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/media\/551418"}],"wp:attachment":[{"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/media?parent=551157"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/categories?post=551157"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/tags?post=551157"},{"taxonomy":"msr-research-area","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/research-area?post=551157"},{"taxonomy":"msr-region","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-region?post=551157"},{"taxonomy":"msr-event-type","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-event-type?post=551157"},{"taxonomy":"msr-locale","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-locale?post=551157"},{"taxonomy":"msr-post-option","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-post-option?post=551157"},{"taxonomy":"msr-impact-theme","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-impact-theme?post=551157"},{"taxonomy":"msr-promo-type","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-promo-type?post=551157"},{"taxonomy":"msr-podcast-series","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-podcast-series?post=551157"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}