{"id":21805,"date":"2020-11-03T14:40:11","date_gmt":"2020-11-03T19:40:11","guid":{"rendered":"https:\/\/www.bu.edu\/hic\/?page_id=21805"},"modified":"2025-03-20T14:59:08","modified_gmt":"2025-03-20T18:59:08","slug":"machine-learning-for-chemistry-material-science-focused-research-programs","status":"publish","type":"page","link":"https:\/\/www.bu.edu\/hic\/research\/research-and-app-areas-folder-to-organize-the-back-end\/focused-research-programs\/machine-learning-for-chemistry-material-science-focused-research-programs\/","title":{"rendered":"Machine Learning for Chemistry &#038; Materials Science"},"content":{"rendered":"<h3>Focused Research Program<\/h3>\n<p><b>Our Focus<\/b><\/p>\n<p><span style=\"font-weight: 400;\">The Machine Learning for Chemistry &amp; Materials Science FRP seeks to advance the design and synthesis of small molecules and materials through machine learning. Faculty from Mathematics and Statistics, Engineering, and Chemistry will use machine learning to improve models of atomic-level interactions in biological, pharmaceutical and energy materials. This includes figuring out how to add <em>ab initio<\/em> level details in larger scale models of the interfacial region. In addition, the FRP will examine how machine learning can be used to enhance our understanding of chemical reactions and provide information that could help scientists predict the outcome of reactions.\u00a0<\/span><img loading=\"lazy\" src=\"\/hic\/files\/2020\/12\/ML-FRP-636x358.png\" alt=\"\" width=\"636\" height=\"358\" class=\"alignnone size-medium wp-image-22134\" srcset=\"https:\/\/www.bu.edu\/hic\/files\/2020\/12\/ML-FRP-636x358.png 636w, https:\/\/www.bu.edu\/hic\/files\/2020\/12\/ML-FRP.png 750w\" sizes=\"(max-width: 636px) 100vw, 636px\" \/><\/p>\n<p><img loading=\"lazy\" src=\"https:\/\/www.bu.edu\/hic\/files\/2025\/03\/youtube-1.png\" alt=\"\" width=\"56\" height=\"39\" class=\"wp-image-36128 alignleft\" \/><span>Click\u00a0<\/span><a href=\"https:\/\/www.youtube.com\/watch?v=1J5bxQASid8&amp;list=PLpu5IQOO4EDNjKoW_6LoSjIxCHj03Lyzj&amp;index=3\" target=\"_blank\" rel=\"noopener noreferrer\">here<\/a><span> to view the recording of this FRP\u2019s research symposium titled \u201cAdvancing Chemical and Materials Science through Machine Learning\u201d held on June 14, 2021.<\/span><\/p>\n<p>&nbsp;<\/p>\n<p><b>Focused Research Programs led by<\/b><\/p>\n<ul>\n<li style=\"font-weight: 400;\"><span style=\"font-weight: 400;\">Emily Ryan, Associate Professor, Mechanical Engineering<\/span><\/li>\n<li style=\"font-weight: 400;\"><span style=\"font-weight: 400;\">Aaron Beeler, Associate Professor, Chemistry<\/span><\/li>\n<\/ul>\n<p><b>Research Thrusts<\/b><\/p>\n<ol>\n<li style=\"list-style-type: none;\">\n<ol><\/ol>\n<\/li>\n<\/ol>\n<ol>\n<li><b> Machine Learning Model Hamiltonians for Molecular Simulation of Materials<\/b><span style=\"font-weight: 400;\"><\/span><\/li>\n<\/ol>\n<div class=\"bu_collapsible_container \" aria-live=\"polite\" data-customize-animation=\"false\"><h5 class=\"bu_collapsible\" aria-expanded=\"false\"tabindex=\"0\" role=\"button\">Group Leaders<\/h5><div class=\"bu_collapsible_section\" style=\"display: none;\"><\/p>\n<p>\n\t<ul class=\"profile-listing profile-format-advanced\">\n\t\t\t\t\t\n<li class=\"profile-item profile-item-advanced has-title post-22780 profile type-profile status-publish hentry people-faculty-affiliate\">\n\t<a href=\"https:\/\/www.bu.edu\/hic\/profile\/yves-atchade\/\" class=\"profile-link profile-link-advanced\">\n\t\t\t\t\t<figure class=\"profile-photo profile-photo-advanced\"><img width=\"150\" height=\"150\" src=\"\/hic\/files\/2021\/03\/yves.jpg\" alt=\"\" \/><\/figure>\t\t\t\t<h6 class=\"profile-name profile-name-advanced\">Yves Atchad\u00e9, PhD<\/h6>\n\t\t<p class=\"profile-title profile-title-advanced\">Professor of Mathematics &#038; Statistics, CAS<br \/>\r\nFounding member, Faculty of Computing &#038; Data Sciences<\/p>\t<\/a>\n\n\t\n<\/li>\n\t\t\t\t\t\n<li class=\"profile-item profile-item-advanced has-title post-7506 profile type-profile status-publish hentry centers-initiatives-ccs people-directors people-core-faculty people-faculty-affiliate people-steering-committee\">\n\t<a href=\"https:\/\/www.bu.edu\/hic\/profile\/david-coker-2\/\" class=\"profile-link profile-link-advanced\">\n\t\t\t\t\t<figure class=\"profile-photo profile-photo-advanced\"><img width=\"144\" height=\"150\" src=\"\/hic\/files\/2015\/08\/admin-ajax.php-14.jpeg\" alt=\"\" \/><\/figure>\t\t\t\t<h6 class=\"profile-name profile-name-advanced\">David Coker, PhD<\/h6>\n\t\t<p class=\"profile-title profile-title-advanced\">Director, Center for Computational Science (CCS)<br \/>\r\nProfessor, Chemistry, CAS<\/p>\t<\/a>\n\n\t\n<\/li>\n\t\t\t<\/ul>\n\t<\/p>\n<p><\/div>\n<\/div>\n\n<div class=\"bu_collapsible_container \" aria-live=\"polite\" data-customize-animation=\"false\"><h5 class=\"bu_collapsible\" aria-expanded=\"false\"tabindex=\"0\" role=\"button\">Core Participants<\/h5><div class=\"bu_collapsible_section\" style=\"display: none;\"><\/p>\n<p>\n\t<ul class=\"profile-listing profile-format-advanced\">\n\t\t\t\t\t\n<li class=\"profile-item profile-item-advanced has-title post-22787 profile type-profile status-publish hentry people-faculty-affiliate\">\n\t<a href=\"https:\/\/www.bu.edu\/hic\/profile\/qiang-cui\/\" class=\"profile-link profile-link-advanced\">\n\t\t\t\t\t<figure class=\"profile-photo profile-photo-advanced\"><img width=\"150\" height=\"150\" src=\"\/hic\/files\/2021\/03\/qiang.jpg\" alt=\"\" \/><\/figure>\t\t\t\t<h6 class=\"profile-name profile-name-advanced\">Qiang Cui<\/h6>\n\t\t<p class=\"profile-title profile-title-advanced\">Professor, Department of Chemistry, College of Arts &#038; Sciences<\/p>\t<\/a>\n\n\t\n<\/li>\n\t\t\t\t\t\n<li class=\"profile-item profile-item-advanced has-title post-7074 profile type-profile status-publish hentry people-faculty-affiliate\">\n\t<a href=\"https:\/\/www.bu.edu\/hic\/profile\/konstantinos-spiliopoulos\/\" class=\"profile-link profile-link-advanced\">\n\t\t\t\t\t<figure class=\"profile-photo profile-photo-advanced\"><img width=\"141\" height=\"150\" src=\"\/hic\/files\/2015\/08\/12-5872-MATHSTATS-041-199x300-2.jpg\" alt=\"\" \/><\/figure>\t\t\t\t<h6 class=\"profile-name profile-name-advanced\">Konstantinos Spiliopoulos<\/h6>\n\t\t<p class=\"profile-title profile-title-advanced\">Professor and<br \/>\r\nDirector of Statistics Program,<br \/>\r\nDepartment of Mathematics &#038; Statistics, CAS<\/p>\t<\/a>\n\n\t\n<\/li>\n\t\t\t\t\t\n<li class=\"profile-item profile-item-advanced has-title post-7543 profile type-profile status-publish hentry people-faculty-affiliate\">\n\t<a href=\"https:\/\/www.bu.edu\/hic\/profile\/john-straub\/\" class=\"profile-link profile-link-advanced\">\n\t\t\t\t\t<figure class=\"profile-photo profile-photo-advanced\"><img width=\"150\" height=\"150\" src=\"\/hic\/files\/2015\/08\/Straub_forweb_1-e1759841894518-300x300.jpg\" alt=\"\" \/><\/figure>\t\t\t\t<h6 class=\"profile-name profile-name-advanced\">John Straub<\/h6>\n\t\t<p class=\"profile-title profile-title-advanced\">Professor, Chemistry, College of Arts &#038; Sciences<\/p>\t<\/a>\n\n\t\n<\/li>\n\t\t\t<\/ul>\n\t<\/p>\n<p><\/div>\n<\/div>\n\n<ol start=\"2\">\n<li style=\"text-align: left;\"><b> Modeling of Complex Interfaces Aided by Machine Learning<br \/>\n<\/b><span style=\"font-weight: 400;\"><\/span><\/li>\n<\/ol>\n<div class=\"bu_collapsible_container \" aria-live=\"polite\" data-customize-animation=\"false\"><h5 class=\"bu_collapsible\" aria-expanded=\"false\"tabindex=\"0\" role=\"button\">Group Leaders<\/h5><div class=\"bu_collapsible_section\" style=\"display: none;\"><\/p>\n<p>\n\t<ul class=\"profile-listing profile-format-advanced\">\n\t\t\t\t\t\n<li class=\"profile-item profile-item-advanced has-title post-12736 profile type-profile status-publish hentry centers-initiatives-air-initative people-core-faculty people-faculty-affiliate people-frp-leaders-fy25 people-steering-committee\">\n\t<a href=\"https:\/\/www.bu.edu\/hic\/profile\/brian-kulis\/\" class=\"profile-link profile-link-advanced\">\n\t\t\t\t\t<figure class=\"profile-photo profile-photo-advanced\"><img width=\"150\" height=\"150\" src=\"\/hic\/files\/2017\/09\/kulis.jpg\" alt=\"\" \/><\/figure>\t\t\t\t<h6 class=\"profile-name profile-name-advanced\">Brian Kulis, PhD<\/h6>\n\t\t<p class=\"profile-title profile-title-advanced\">Professor of Engineering (ECE, SE), Computer Science and Computing &#038; Data Sciences<\/p>\t<\/a>\n\n\t\n<\/li>\n\t\t\t\t\t\n<li class=\"profile-item profile-item-advanced has-title post-7089 profile type-profile status-publish hentry people-faculty-affiliate\">\n\t<a href=\"https:\/\/www.bu.edu\/hic\/profile\/emily-ryan\/\" class=\"profile-link profile-link-advanced\">\n\t\t\t\t\t<figure class=\"profile-photo profile-photo-advanced\"><img width=\"150\" height=\"150\" src=\"\/hic\/files\/2015\/07\/Ryan_sqr.jpeg\" alt=\"\" \/><\/figure>\t\t\t\t<h6 class=\"profile-name profile-name-advanced\">Emily Ryan<\/h6>\n\t\t<p class=\"profile-title profile-title-advanced\">Associate Professor, ME, MSE (Engineering)<br \/>\r\nAssociate Director, Institute for Global Sustainability<\/p>\t<\/a>\n\n\t\n<\/li>\n\t\t\t\t\t\n<li class=\"profile-item profile-item-advanced has-title post-10584 profile type-profile status-publish hentry people-faculty-affiliate\">\n\t<a href=\"https:\/\/www.bu.edu\/hic\/profile\/sahar-sharifzadeh\/\" class=\"profile-link profile-link-advanced\">\n\t\t\t\t\t<figure class=\"profile-photo profile-photo-advanced\"><img width=\"150\" height=\"150\" src=\"\/hic\/files\/2016\/12\/Sahar2-e1759369934494-300x300.jpg\" alt=\"\" \/><\/figure>\t\t\t\t<h6 class=\"profile-name profile-name-advanced\">Sahar Sharifzadeh<\/h6>\n\t\t<p class=\"profile-title profile-title-advanced\">Associate Professor, Electrical &#038; Computer Engineering, Materials Science &#038; Engineering, Chemistry<\/p>\t<\/a>\n\n\t\n<\/li>\n\t\t\t<\/ul>\n\t<\/p>\n<p><\/div>\n<\/div>\n\n<ol start=\"3\">\n<li><b> High-throughput Reaction Chemistry<\/b><span style=\"font-weight: 400;\"><\/span><\/li>\n<\/ol>\n<div class=\"bu_collapsible_container \" aria-live=\"polite\" data-customize-animation=\"false\"><h5 class=\"bu_collapsible\" aria-expanded=\"false\"tabindex=\"0\" role=\"button\">Group Leaders<\/h5><div class=\"bu_collapsible_section\" style=\"display: none;\"><\/p>\n<p>\n\t<ul class=\"profile-listing profile-format-advanced\">\n\t\t\t\t\t\n<li class=\"profile-item profile-item-advanced has-title post-22784 profile type-profile status-publish hentry people-faculty-affiliate\">\n\t<a href=\"https:\/\/www.bu.edu\/hic\/profile\/aaron-beeler\/\" class=\"profile-link profile-link-advanced\">\n\t\t\t\t\t<figure class=\"profile-photo profile-photo-advanced\"><img width=\"150\" height=\"150\" src=\"\/hic\/files\/2021\/03\/aaron-e1758644806332-300x300.jpg\" alt=\"\" \/><\/figure>\t\t\t\t<h6 class=\"profile-name profile-name-advanced\">Aaron Beeler<\/h6>\n\t\t<p class=\"profile-title profile-title-advanced\">CMD Co-PI; Associate Professor of Medicinal Chemistry<\/p>\t<\/a>\n\n\t\n<\/li>\n\t\t\t<\/ul>\n\t<\/p>\n<p><\/div>\n<\/div>\n\n<p><span style=\"font-weight: 400;\"><strong>Community<\/strong>:<\/span><span style=\"font-weight: 400;\"> Faculty and students are encouraged to get involved by attending events or reaching out to group leaders on the FRP about possible collaborations and expansions of the research thrusts.\u00a0 We invite the broader research community at BU to attend FRP open events, conferences, reading groups and other activities.\u00a0<\/span><\/p>\n<hr \/>\n<p><b>Ongoing Events:<\/b><\/p>\n<p><strong>Graduate Student Reading Group<br \/>\n<\/strong><span style=\"font-weight: 400;\">The reading group is open to graduate students, postdocs, or undergraduates who are members of the FRP community. Students interested in participating can contact Doug Fraser (<span><a href=\"mailto:dgfraser@bu.edu\" target=\"_blank\" rel=\"noopener noreferrer\">dgfraser@bu.edu<\/a>)<\/span>, Nate Josephs (<span><a href=\"mailto:njosephs@bu.edu\" target=\"_blank\" rel=\"noopener noreferrer\">njosephs@bu.edu<\/a>)<\/span>, or Allan Huang (<span><a href=\"mailto:tlhuang@bu.edu\" target=\"_blank\" rel=\"noopener noreferrer\">tlhuang@bu.edu<\/a>)<\/span>.<br \/>\n<\/span><span style=\"font-weight: 400;\">Meets biweekly on Wednesdays from 2:00pm-3:00pm<\/span><\/p>\n<p><b>Past Events:<\/b><\/p>\n<p>Advancing Chemical and Materials Science through Machine Learning Symposium<br \/>\nDate: Monday, June 14th, 2021 10:30AM \u2013 5:00PM<br \/>\nLocation: Zoom. To learn more about this workshop visit\u00a0<a href=\"https:\/\/www.eventbrite.com\/e\/advancing-chemical-and-materials-science-through-machine-learning-tickets-152559436381\">here<\/a>.<\/p>\n<p><img loading=\"lazy\" src=\"https:\/\/www.bu.edu\/hic\/files\/2025\/03\/youtube-1.png\" alt=\"\" width=\"32\" height=\"22\" class=\"wp-image-36128 alignleft\" \/>View recording of the Symposium <a href=\"https:\/\/www.youtube.com\/watch?v=1J5bxQASid8&amp;list=PLpu5IQOO4EDNjKoW_6LoSjIxCHj03Lyzj&amp;index=3\" target=\"_blank\" rel=\"noopener noreferrer\">here<\/a>.<span><\/span><\/p>\n<p>Winter Workshop: Sparse data &amp; small datasets in machine learning<br \/>\nDate: Friday, February 5, 2021, 11:30AM-2:30PM<br \/>\nLocation: Zoom. To learn more about this workshop visit\u00a0<a href=\"https:\/\/www.bu.edu\/hic\/research\/focused-research-programs\/machine-learning-for-chemistry-material-science-focused-research-programs\/sparse-data-small-datasets-in-machine-learning\/\">here<\/a>.<\/p>\n<p><span>Fall Focused Research Programs Workshop: Representing molecules and reactions in machine learning<\/span><br \/>\n<span>Date: Friday, December 4, 2020, 11:30AM-2:30PM<\/span><br \/>\n<span>Location: Zoom. <\/span><span>To learn more about this workshop visit <a href=\"https:\/\/www.bu.edu\/hic\/research\/focused-research-programs\/machine-learning-for-chemistry-material-science-focused-research-programs\/representing-molecules-and-reactions-in-machine-learning\/\">here<\/a>.<\/span><\/p>\n<hr \/>\n<p><b>How to get involved?<\/b><\/p>\n<p><span style=\"font-weight: 400;\">For program specific inquiries and questions, please contact Aaron Beeler (<\/span><a href=\"mailto:beelera@bu.edu\"><span style=\"font-weight: 400;\">beelera@bu.edu<\/span><\/a><span style=\"font-weight: 400;\">) <\/span><span style=\"font-weight: 400;\">and\/or Emily Ryan (<\/span><a href=\"mailto:ryanem@bu.edu\"><span style=\"font-weight: 400;\">ryanem@bu.edu<\/span><\/a><span style=\"font-weight: 400;\">.)<\/span><\/p>\n<p><span>Faculty interested in submitting a Focused Research Programs proposal are strongly encouraged to discuss their ideas with <\/span><a href=\"mailto:yannisp@bu.edu\" target=\"_blank\" rel=\"noopener noreferrer\">Yannis Paschalidis<\/a><span>, director of\u00a0the Hariri Institute for Computing.<\/span><\/p>\n<p>To learn more details about the Hariri Institute&#8217;s Focused Research Programs, <a href=\"https:\/\/www.bu.edu\/hic\/how-to-get-involved\/for-faculty\/focused-research-programs\/\">visit here<\/a>.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Focused Research Program Our Focus The Machine Learning for Chemistry &amp; Materials Science FRP seeks to advance the design and synthesis of small molecules and materials through machine learning. Faculty from Mathematics and Statistics, Engineering, and Chemistry will use machine learning to improve models of atomic-level interactions in biological, pharmaceutical and energy materials. This includes [&hellip;]<\/p>\n","protected":false},"author":8550,"featured_media":22134,"parent":22425,"menu_order":6,"comment_status":"closed","ping_status":"closed","template":"","meta":[],"_links":{"self":[{"href":"https:\/\/www.bu.edu\/hic\/wp-json\/wp\/v2\/pages\/21805"}],"collection":[{"href":"https:\/\/www.bu.edu\/hic\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.bu.edu\/hic\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.bu.edu\/hic\/wp-json\/wp\/v2\/users\/8550"}],"replies":[{"embeddable":true,"href":"https:\/\/www.bu.edu\/hic\/wp-json\/wp\/v2\/comments?post=21805"}],"version-history":[{"count":50,"href":"https:\/\/www.bu.edu\/hic\/wp-json\/wp\/v2\/pages\/21805\/revisions"}],"predecessor-version":[{"id":36159,"href":"https:\/\/www.bu.edu\/hic\/wp-json\/wp\/v2\/pages\/21805\/revisions\/36159"}],"up":[{"embeddable":true,"href":"https:\/\/www.bu.edu\/hic\/wp-json\/wp\/v2\/pages\/22425"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.bu.edu\/hic\/wp-json\/wp\/v2\/media\/22134"}],"wp:attachment":[{"href":"https:\/\/www.bu.edu\/hic\/wp-json\/wp\/v2\/media?parent=21805"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}