{"id":19772,"date":"2024-08-27T12:54:30","date_gmt":"2024-08-27T16:54:30","guid":{"rendered":"https:\/\/carla2024.org\/?post_type=speaker&#038;p=19772"},"modified":"2024-08-29T18:09:28","modified_gmt":"2024-08-29T22:09:28","slug":"alvaro-vazquez-mayagoitia","status":"publish","type":"speaker","link":"https:\/\/carla2024.org\/speaker\/alvaro-vazquez-mayagoitia\/","title":{"rendered":"Alvaro Vazquez-Mayagoitia"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-post\" data-elementor-id=\"19772\" class=\"elementor elementor-19772\" data-elementor-post-type=\"speaker\">\n\t\t\t\t<div class=\"elementor-element elementor-element-424339d e-flex e-con-boxed e-con e-parent\" data-id=\"424339d\" data-element_type=\"container\">\n\t\t\t\t\t<div class=\"e-con-inner\">\n\t\t\t\t<div class=\"elementor-element elementor-element-7a6814f hidden-aine-title-yes hidden-aine-title-single-yes elementor-widget elementor-widget-aine-breadcrumb\" data-id=\"7a6814f\" data-element_type=\"widget\" data-widget_type=\"aine-breadcrumb.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t        <div class=\"breadcrumb\" typeof=\"BreadcrumbList\" vocab=\"https:\/\/schema.org\/\">\n            <div class=\"breadcrumb-listItem\"><!-- Breadcrumb NavXT 7.3.0 -->\n<span property=\"itemListElement\" typeof=\"ListItem\"><a property=\"item\" typeof=\"WebPage\" title=\"Go to Home.\" href=\"https:\/\/carla2024.org\" class=\"home\" aria-current=\"page\"><span property=\"name\">Home<\/span><\/a><meta property=\"position\" content=\"1\"><\/span><\/div>        <\/div>\n        \t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-4aa313e e-flex e-con-boxed e-con e-parent\" data-id=\"4aa313e\" data-element_type=\"container\">\n\t\t\t\t\t<div class=\"e-con-inner\">\n\t\t<div class=\"elementor-element elementor-element-765a5d6 e-con-full e-flex e-con e-child\" data-id=\"765a5d6\" data-element_type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-f9dc86c elementor-widget elementor-widget-image\" data-id=\"f9dc86c\" data-element_type=\"widget\" data-widget_type=\"image.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t<style>\/*! elementor - v3.21.0 - 26-05-2024 *\/\n.elementor-widget-image{text-align:center}.elementor-widget-image a{display:inline-block}.elementor-widget-image a img[src$=\".svg\"]{width:48px}.elementor-widget-image img{vertical-align:middle;display:inline-block}<\/style>\t\t\t\t\t\t\t<figure class=\"wp-caption\">\n\t\t\t\t\t\t\t\t\t\t<img fetchpriority=\"high\" decoding=\"async\" width=\"294\" height=\"300\" src=\"https:\/\/carla2024.org\/wp-content\/uploads\/2024\/08\/AlvaroVazquez-Mayagoitia-294x300.png\" class=\"attachment-medium size-medium wp-image-20047\" alt=\"\" srcset=\"https:\/\/carla2024.org\/wp-content\/uploads\/2024\/08\/AlvaroVazquez-Mayagoitia-294x300.png 294w, https:\/\/carla2024.org\/wp-content\/uploads\/2024\/08\/AlvaroVazquez-Mayagoitia-768x784.png 768w, https:\/\/carla2024.org\/wp-content\/uploads\/2024\/08\/AlvaroVazquez-Mayagoitia-600x613.png 600w, https:\/\/carla2024.org\/wp-content\/uploads\/2024\/08\/AlvaroVazquez-Mayagoitia.png 800w\" sizes=\"(max-width: 294px) 100vw, 294px\" \/>\t\t\t\t\t\t\t\t\t\t\t<figcaption class=\"widget-image-caption wp-caption-text\"><\/figcaption>\n\t\t\t\t\t\t\t\t\t\t<\/figure>\n\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-95c4295 e-con-full e-flex e-con e-child\" data-id=\"95c4295\" data-element_type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-6dbf216 effect-gradient-yes elementor-widget elementor-widget-aine_animated-headline\" data-id=\"6dbf216\" data-element_type=\"widget\" speaker=\"\" data-widget_type=\"aine_animated-headline.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t        <h1  class=\"elementor-headline\">\n                <span class=\"elementor-headline-dynamic-wrapper elementor-headline-text-wrapper\">\n                    <span class=\"elementor-headline-dynamic-text elementor-headline-text-active\">Alvaro Vazquez-Mayagoitia<\/span>\n        \t\t<\/span>\n                <\/h1>\n        \t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-e086121 elementor-widget elementor-widget-text-editor\" data-id=\"e086121\" data-element_type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t<style>\/*! elementor - v3.21.0 - 26-05-2024 *\/\n.elementor-widget-text-editor.elementor-drop-cap-view-stacked .elementor-drop-cap{background-color:#69727d;color:#fff}.elementor-widget-text-editor.elementor-drop-cap-view-framed .elementor-drop-cap{color:#69727d;border:3px solid;background-color:transparent}.elementor-widget-text-editor:not(.elementor-drop-cap-view-default) .elementor-drop-cap{margin-top:8px}.elementor-widget-text-editor:not(.elementor-drop-cap-view-default) .elementor-drop-cap-letter{width:1em;height:1em}.elementor-widget-text-editor .elementor-drop-cap{float:left;text-align:center;line-height:1;font-size:50px}.elementor-widget-text-editor .elementor-drop-cap-letter{display:inline-block}<\/style>\t\t\t\t<p><strong>Affiliation: <\/strong>Argonne National Laboratory<\/p>\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-87c4963 elementor-widget elementor-widget-text-editor\" data-id=\"87c4963\" data-element_type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<p><strong>Country: <\/strong>IL, USA<\/p>\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-a03e32d elementor-widget elementor-widget-text-editor\" data-id=\"a03e32d\" data-element_type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<p><strong>Workshop:<\/strong><a href=\"https:\/\/carla2024.org\/portfolios\/current-applications-of-computational-chemistry\/\"><strong> Current Applications of Computational Chemistry<\/strong><\/a><\/p>\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-1ae3f81 elementor-widget elementor-widget-text-editor\" data-id=\"1ae3f81\" data-element_type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<p><strong>Tutorial:<\/strong><strong>\u00a0<a href=\"https:\/\/carla2024.org\/portfolios\/accelerating-computing-using-sycl-programming-for-gpus\/\">Accelerating Computing Using SYCL Programming for GPUs<\/a><\/strong><\/p>\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-f468f24 elementor-widget elementor-widget-text-editor\" data-id=\"f468f24\" data-element_type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<p><strong>Title: Machine learning potentials with ab initio accuracy in extreme scale environments<\/strong><\/p>\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-a554df8 elementor-widget elementor-widget-text-editor\" data-id=\"a554df8\" data-element_type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<p><strong>Abstract<\/strong><br \/><br \/>With the availability of large amounts of computing power provided by distributed memory computers, hardware accelerators, and large datasets of quantum chemistry data, it has become possible to deploy accurate machine learning models that accelerate chemical discovery. These models achieve ab initio accuracy in a fraction of the computational cost. In this talk, I will discuss experiences using machine learning potentials (MLPs) as surrogate models to accelerate molecular dynamics simulations that study the thermodynamic properties of materials, specifically molten salts and 2D materials. I will cover the process of generating accurate data, distilling, training MLPs, and performing molecular dynamics at scale.<\/p>\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-ffbb4a6 elementor-widget elementor-widget-text-editor\" data-id=\"ffbb4a6\" data-element_type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<p><strong>Bio<\/strong><br \/><br \/>\u00c1lvaro Vazquez-Mayagoitia is a staff researcher in the Computational Science Division atArgonne National Laboratory and has worked on numerous projects to bring software and new algorithms to exascale computing at Argonne Leadership Computing Facility. Mayagoitia has successfully developed machine learning models to predict material properties.<\/p>\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t","protected":false},"excerpt":{"rendered":"<p>Argonne National Laboratory, IL, USA<\/p>\n","protected":false},"featured_media":20047,"parent":0,"template":"elementor_header_footer","meta":{"_acf_changed":false,"_eb_attr":""},"categories":[140],"acf":[],"_links":{"self":[{"href":"https:\/\/carla2024.org\/wp-json\/wp\/v2\/speaker\/19772"}],"collection":[{"href":"https:\/\/carla2024.org\/wp-json\/wp\/v2\/speaker"}],"about":[{"href":"https:\/\/carla2024.org\/wp-json\/wp\/v2\/types\/speaker"}],"version-history":[{"count":43,"href":"https:\/\/carla2024.org\/wp-json\/wp\/v2\/speaker\/19772\/revisions"}],"predecessor-version":[{"id":21206,"href":"https:\/\/carla2024.org\/wp-json\/wp\/v2\/speaker\/19772\/revisions\/21206"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/carla2024.org\/wp-json\/wp\/v2\/media\/20047"}],"wp:attachment":[{"href":"https:\/\/carla2024.org\/wp-json\/wp\/v2\/media?parent=19772"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/carla2024.org\/wp-json\/wp\/v2\/categories?post=19772"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}