{"id":10068,"date":"2023-07-31T16:16:47","date_gmt":"2023-07-31T14:16:47","guid":{"rendered":"https:\/\/www.qsarlab.com\/?page_id=10068"},"modified":"2026-02-06T13:41:37","modified_gmt":"2026-02-06T12:41:37","slug":"chemical-data-analysis-in-python","status":"publish","type":"page","link":"https:\/\/www.qsarlab.com\/en\/chemical-data-analysis-in-python\/","title":{"rendered":"Chemical Data Analysis in Python"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-page\" data-elementor-id=\"10068\" class=\"elementor elementor-10068\">\n\t\t\t\t\r\n        <section class=\"elementor-section elementor-top-section elementor-element elementor-element-a311e85 elementor-section-boxed elementor-section-height-default elementor-section-height-default ct-header-fixed-none ct-row-max-none\" data-id=\"a311e85\" data-element_type=\"section\">\n            \n                        <div class=\"elementor-container elementor-column-gap-default \">\n                    <div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-48da10d\" data-id=\"48da10d\" data-element_type=\"column\">\n        <div class=\"elementor-widget-wrap elementor-element-populated\">\n                    \n        \t\t<div class=\"elementor-element elementor-element-721b8d3 elementor-invisible elementor-widget elementor-widget-heading\" data-id=\"721b8d3\" data-element_type=\"widget\" data-settings=\"{&quot;_animation&quot;:&quot;fadeInUp&quot;}\" data-widget_type=\"heading.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<h2 class=\"elementor-heading-title elementor-size-default\">Chemical Data Analysis in Python \u2013 supervised and unsupervised methods in computational chemistry <\/h2>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-07a4d05 elementor-widget elementor-widget-spacer\" data-id=\"07a4d05\" data-element_type=\"widget\" data-widget_type=\"spacer.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<div class=\"elementor-spacer\">\n\t\t\t<div class=\"elementor-spacer-inner\"><\/div>\n\t\t<\/div>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t            <\/div>\n        <\/div>\n                    <\/div>\n        <\/section>\n                <section class=\"elementor-section elementor-top-section elementor-element elementor-element-3278ed6 elementor-section-boxed elementor-section-height-default elementor-section-height-default ct-header-fixed-none ct-row-max-none\" data-id=\"3278ed6\" data-element_type=\"section\">\n            \n                        <div class=\"elementor-container elementor-column-gap-default \">\n                    <div class=\"elementor-column elementor-col-50 elementor-top-column elementor-element elementor-element-7c832a6\" data-id=\"7c832a6\" data-element_type=\"column\">\n        <div class=\"elementor-widget-wrap elementor-element-populated\">\n                    \n        \t\t<div class=\"elementor-element elementor-element-8addc3c elementor-widget elementor-widget-image\" data-id=\"8addc3c\" data-element_type=\"widget\" data-widget_type=\"image.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<img fetchpriority=\"high\" decoding=\"async\" width=\"1536\" height=\"1062\" src=\"https:\/\/www.qsarlab.com\/wp-content\/uploads\/2025\/05\/2-1536x1062.jpg\" class=\"attachment-1536x1536 size-1536x1536 wp-image-13267\" alt=\"\" srcset=\"https:\/\/www.qsarlab.com\/wp-content\/uploads\/2025\/05\/2-1536x1062.jpg 1536w, https:\/\/www.qsarlab.com\/wp-content\/uploads\/2025\/05\/2-300x207.jpg 300w, https:\/\/www.qsarlab.com\/wp-content\/uploads\/2025\/05\/2-1024x708.jpg 1024w, https:\/\/www.qsarlab.com\/wp-content\/uploads\/2025\/05\/2-768x531.jpg 768w, https:\/\/www.qsarlab.com\/wp-content\/uploads\/2025\/05\/2.jpg 1556w\" sizes=\"(max-width: 1536px) 100vw, 1536px\" \/>\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t            <\/div>\n        <\/div>\n                <div class=\"elementor-column elementor-col-50 elementor-top-column elementor-element elementor-element-22717a4\" data-id=\"22717a4\" data-element_type=\"column\">\n        <div class=\"elementor-widget-wrap elementor-element-populated\">\n                    \n        \r\n\t\t<div class=\"elementor-element elementor-element-d2ba9c9 elementor-widget elementor-widget-text-editor\" data-id=\"d2ba9c9\" 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\t\t<p>The 2-day &#8220;Chemistry Data Analysis in Python&#8221; course is aimed at participants who want to gain practical skills in using Python for chemical data analysis, unsupervised and supervised learning methods, and molecular modeling tasks.<\/p><p>Upon completion of this course, participants will be equipped with the skills to effectively analyze chemical data, create machine learning models, and be familiar with the basics of using programming tools to work on computational chemistry tasks.<\/p><p>The course is in <b>English<\/b> (or Polish &#8211; if the entire group of participants is Polish).<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t            <\/div>\n        <\/div>\n                    <\/div>\n        <\/section>\n                <section class=\"elementor-section elementor-top-section elementor-element elementor-element-339fc41 elementor-section-boxed elementor-section-height-default elementor-section-height-default ct-header-fixed-none ct-row-max-none\" data-id=\"339fc41\" data-element_type=\"section\">\n            \n                        <div class=\"elementor-container elementor-column-gap-default \">\n                    <div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-82eac17\" data-id=\"82eac17\" data-element_type=\"column\">\n        <div class=\"elementor-widget-wrap elementor-element-populated\">\n                    \n        \t\t<div class=\"elementor-element elementor-element-1075fff elementor-widget elementor-widget-spacer\" data-id=\"1075fff\" data-element_type=\"widget\" data-widget_type=\"spacer.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<div class=\"elementor-spacer\">\n\t\t\t<div class=\"elementor-spacer-inner\"><\/div>\n\t\t<\/div>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-aac9a0f elementor-invisible elementor-widget elementor-widget-ct_fancy_box_carousel\" data-id=\"aac9a0f\" data-element_type=\"widget\" data-settings=\"{&quot;_animation&quot;:&quot;fadeIn&quot;}\" data-widget_type=\"ct_fancy_box_carousel.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t    <div class=\"ct-fancy-box-carousel1 ct-slick-slider\">\r\n        <div class=\"ct-carousel-inner\">\r\n            <div class=\"ct-slick-carousel slick-arrow-style2 nav-middle1\" data-arrows=\"\" data-dots=\"\" data-pauseOnHover=\"\" data-autoplay=\"\" data-autoplaySpeed=\"5000\" data-infinite=\"\" data-speed=\"500\" data-colxs=\"1\" data-colsm=\"2\" data-colmd=\"3\" data-collg=\"4\" data-colxl=\"4\" data-dir=\"false\" data-slidesToScroll=\"1\">\r\n                                        <div class=\"slick-slide\">\r\n                            <div class=\"item--inner \">\r\n                                                                    <div class=\"item--icon\">\r\n                                        <i aria-hidden=\"true\" class=\"flaticonv2 flaticonv2-earning-money-idea\"><\/i>                                                                            <\/div>\r\n                                                                                                <div class=\"item--holder\">\r\n                                    <h3 class=\"item--title\">    \r\n                                        Price                                    <\/h3>\r\n                                    <div class=\"item--description\">495 \u20ac net\/person<\/div>\r\n                                <\/div>\r\n                                                           <\/div>\r\n                        <\/div>\r\n                                        <div class=\"slick-slide\">\r\n                            <div class=\"item--inner \">\r\n                                                                    <div class=\"item--icon\">\r\n                                        <i aria-hidden=\"true\" class=\"material zmdi zmdi-calendar-check\"><\/i>                                                                            <\/div>\r\n                                                                                                <div class=\"item--holder\">\r\n                                    <h3 class=\"item--title\">    \r\n                                        Date and place                                    <\/h3>\r\n                                    <div class=\"item--description\">2026, Online<\/div>\r\n                                <\/div>\r\n                                                           <\/div>\r\n                        <\/div>\r\n                                        <div class=\"slick-slide\">\r\n                            <div class=\"item--inner \">\r\n                                                                    <div class=\"item--icon\">\r\n                                        <i aria-hidden=\"true\" class=\"material zmdi zmdi-settings\"><\/i>                                                                            <\/div>\r\n                                                                                                <div class=\"item--holder\">\r\n                                    <h3 class=\"item--title\">    \r\n                                        Form                                    <\/h3>\r\n                                    <div class=\"item--description\">On-line,\nLectures + training<\/div>\r\n                                <\/div>\r\n                                                           <\/div>\r\n                        <\/div>\r\n                                        <div class=\"slick-slide\">\r\n                            <div class=\"item--inner \">\r\n                                                                    <div class=\"item--icon\">\r\n                                        <i aria-hidden=\"true\" class=\"material zmdi zmdi-accounts\"><\/i>                                                                            <\/div>\r\n                                                                                                <div class=\"item--holder\">\r\n                                    <h3 class=\"item--title\">    \r\n                                        Participants                                    <\/h3>\r\n                                    <div class=\"item--description\">max: 10<\/div>\r\n                                <\/div>\r\n                                                           <\/div>\r\n                        <\/div>\r\n                            <\/div>\r\n        <\/div>\r\n    <\/div>\r\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-b51ece7 elementor-widget elementor-widget-text-editor\" data-id=\"b51ece7\" 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\t\t<p>*Price includes: participation in classes, training materials, certificate of participation.<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-0651012 elementor-widget elementor-widget-spacer\" data-id=\"0651012\" data-element_type=\"widget\" data-widget_type=\"spacer.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<div class=\"elementor-spacer\">\n\t\t\t<div class=\"elementor-spacer-inner\"><\/div>\n\t\t<\/div>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-9d33b0e elementor-widget elementor-widget-heading\" data-id=\"9d33b0e\" data-element_type=\"widget\" data-widget_type=\"heading.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<h2 class=\"elementor-heading-title elementor-size-default\">Programme<\/h2>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t            <\/div>\n        <\/div>\n                    <\/div>\n        <\/section>\n                <section class=\"elementor-section elementor-top-section elementor-element elementor-element-0ba194c elementor-section-boxed elementor-section-height-default elementor-section-height-default ct-header-fixed-none ct-row-max-none\" data-id=\"0ba194c\" data-element_type=\"section\">\n            \n                        <div class=\"elementor-container elementor-column-gap-wider \">\n                    <div class=\"elementor-column elementor-col-50 elementor-top-column elementor-element elementor-element-32fa45b\" data-id=\"32fa45b\" data-element_type=\"column\" data-settings=\"{&quot;background_background&quot;:&quot;gradient&quot;}\">\n        <div class=\"elementor-widget-wrap elementor-element-populated\">\n                    \n        \t\t<div class=\"elementor-element elementor-element-f7877d0 elementor-widget elementor-widget-ct_text_editor\" data-id=\"f7877d0\" data-element_type=\"widget\" data-widget_type=\"ct_text_editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div id=\"ct_text_editor-f7877d0\" class=\"ct-text-editor \" data-wow-delay=\"ms\">\n\t<div class=\"ct-item--inner\">\n\t\t<div class=\"ct-inline-css\"  data-css=\"\n\t        \t\t\t\">\n\n\t    <\/div>\n\t\t<div class=\"ct-text-editor elementor-clearfix\">\n\t\t\t<p><b><span data-contrast=\"none\">Day 1: Data Processing and Unsupervised Methods<\/span><\/b><span data-ccp-props=\"{&quot;201341983&quot;:0,&quot;335557856&quot;:16777215,&quot;335559739&quot;:225,&quot;335559740&quot;:240}\">\u00a0<\/span><\/p><p><span data-ccp-props=\"{&quot;134233117&quot;:true,&quot;134233118&quot;:true,&quot;201341983&quot;:0,&quot;335557856&quot;:16777215,&quot;335559740&quot;:240}\">\u00a0<\/span><\/p><p><b><span data-contrast=\"none\">Morning Session:<\/span><\/b><span data-ccp-props=\"{&quot;134233117&quot;:true,&quot;134233118&quot;:true,&quot;201341983&quot;:0,&quot;335557856&quot;:16777215,&quot;335559740&quot;:240}\">\u00a0<\/span><\/p><p><span data-contrast=\"none\">Data Processing and Preparation<\/span><span data-ccp-props=\"{&quot;134233117&quot;:true,&quot;134233118&quot;:true,&quot;201341983&quot;:0,&quot;335557856&quot;:16777215,&quot;335559740&quot;:240}\">\u00a0<\/span><\/p><p><span data-contrast=\"none\">1. Course Introduction and Official Commencement<\/span><span data-ccp-props=\"{&quot;134233117&quot;:true,&quot;134233118&quot;:true,&quot;201341983&quot;:0,&quot;335557856&quot;:16777215,&quot;335559740&quot;:240}\">\u00a0<\/span><\/p><p><span data-contrast=\"none\">2. Lecture &#8211; Data Collection and Processing<\/span><span data-ccp-props=\"{&quot;134233117&quot;:true,&quot;134233118&quot;:true,&quot;201341983&quot;:0,&quot;335557856&quot;:16777215,&quot;335559740&quot;:240}\">\u00a0<\/span><\/p><ul><li><span data-contrast=\"none\">The importance of data quality in the analysis of chemical data.<\/span><span data-ccp-props=\"{&quot;134233117&quot;:true,&quot;134233118&quot;:true,&quot;201341983&quot;:0,&quot;335557856&quot;:16777215,&quot;335559740&quot;:240}\">\u00a0<\/span><\/li><li data-leveltext=\"\uf0b7\" data-font=\"Symbol\" data-listid=\"13\" data-list-defn-props=\"{&quot;335552541&quot;:1,&quot;335559684&quot;:-2,&quot;335559685&quot;:1440,&quot;335559991&quot;:360,&quot;469769226&quot;:&quot;Symbol&quot;,&quot;469769242&quot;:[8226],&quot;469777803&quot;:&quot;left&quot;,&quot;469777804&quot;:&quot;\uf0b7&quot;,&quot;469777815&quot;:&quot;multilevel&quot;}\" data-aria-posinset=\"2\" data-aria-level=\"2\"><span data-contrast=\"none\">An overview of data sources and data collection methods.<\/span><span data-ccp-props=\"{&quot;134233117&quot;:true,&quot;134233118&quot;:true,&quot;201341983&quot;:0,&quot;335557856&quot;:16777215,&quot;335559740&quot;:240}\">\u00a0<\/span><\/li><li data-leveltext=\"\uf0b7\" data-font=\"Symbol\" data-listid=\"13\" data-list-defn-props=\"{&quot;335552541&quot;:1,&quot;335559684&quot;:-2,&quot;335559685&quot;:1440,&quot;335559991&quot;:360,&quot;469769226&quot;:&quot;Symbol&quot;,&quot;469769242&quot;:[8226],&quot;469777803&quot;:&quot;left&quot;,&quot;469777804&quot;:&quot;\uf0b7&quot;,&quot;469777815&quot;:&quot;multilevel&quot;}\" data-aria-posinset=\"3\" data-aria-level=\"2\"><span data-contrast=\"none\">Data processing techniques for handling missing values, duplicates, and outliers.<\/span><span data-ccp-props=\"{&quot;134233117&quot;:true,&quot;134233118&quot;:true,&quot;201341983&quot;:0,&quot;335557856&quot;:16777215,&quot;335559740&quot;:240}\">\u00a0<br \/><br \/><\/span><span data-contrast=\"none\">3. Code-Along Session with the Instructor (Python)<\/span><span data-ccp-props=\"{&quot;134233117&quot;:true,&quot;134233118&quot;:true,&quot;201341983&quot;:0,&quot;335557856&quot;:16777215,&quot;335559740&quot;:240}\">\u00a0<\/span><\/li><li data-leveltext=\"\uf0b7\" data-font=\"Symbol\" data-listid=\"13\" data-list-defn-props=\"{&quot;335552541&quot;:1,&quot;335559684&quot;:-2,&quot;335559685&quot;:1440,&quot;335559991&quot;:360,&quot;469769226&quot;:&quot;Symbol&quot;,&quot;469769242&quot;:[8226],&quot;469777803&quot;:&quot;left&quot;,&quot;469777804&quot;:&quot;\uf0b7&quot;,&quot;469777815&quot;:&quot;multilevel&quot;}\" data-aria-posinset=\"4\" data-aria-level=\"2\"><span data-contrast=\"none\">Techniques for data processing and preparation in Python.<\/span><span data-ccp-props=\"{&quot;134233117&quot;:true,&quot;134233118&quot;:true,&quot;201341983&quot;:0,&quot;335557856&quot;:16777215,&quot;335559740&quot;:240}\">\u00a0<\/span><\/li><li data-leveltext=\"\uf0b7\" data-font=\"Symbol\" data-listid=\"13\" data-list-defn-props=\"{&quot;335552541&quot;:1,&quot;335559684&quot;:-2,&quot;335559685&quot;:1440,&quot;335559991&quot;:360,&quot;469769226&quot;:&quot;Symbol&quot;,&quot;469769242&quot;:[8226],&quot;469777803&quot;:&quot;left&quot;,&quot;469777804&quot;:&quot;\uf0b7&quot;,&quot;469777815&quot;:&quot;multilevel&quot;}\" data-aria-posinset=\"5\" data-aria-level=\"2\"><span data-contrast=\"none\">Utilizing specialized libraries for data science.<\/span><span data-ccp-props=\"{&quot;134233117&quot;:true,&quot;134233118&quot;:true,&quot;201341983&quot;:0,&quot;335557856&quot;:16777215,&quot;335559740&quot;:240}\">\u00a0<\/span><\/li><\/ul><p><span data-ccp-props=\"{&quot;134233117&quot;:true,&quot;134233118&quot;:true,&quot;201341983&quot;:0,&quot;335557856&quot;:16777215,&quot;335559740&quot;:240}\">\u00a0<\/span><\/p><p><b><span data-contrast=\"none\">Afternoon Session:<\/span><\/b><span data-ccp-props=\"{}\">\u00a0<\/span><\/p><p><span data-contrast=\"none\">Introduction to Chemical Data Analysis and Unsupervised Machine Learning<\/span><span data-ccp-props=\"{}\">\u00a0<\/span><\/p><p><span data-contrast=\"none\">1. Lecture \u2013 Introduction to Chemical Data Analysis<\/span><span data-ccp-props=\"{}\">\u00a0<\/span><\/p><ul><li data-leveltext=\"\uf0b7\" data-font=\"Symbol\" data-listid=\"17\" data-list-defn-props=\"{&quot;335552541&quot;:1,&quot;335559684&quot;:-2,&quot;335559685&quot;:1440,&quot;335559991&quot;:360,&quot;469769226&quot;:&quot;Symbol&quot;,&quot;469769242&quot;:[8226],&quot;469777803&quot;:&quot;left&quot;,&quot;469777804&quot;:&quot;\uf0b7&quot;,&quot;469777815&quot;:&quot;hybridMultilevel&quot;}\" data-aria-posinset=\"6\" data-aria-level=\"2\"><span data-contrast=\"none\">The specifics of chemical data analysis and its types <br \/>\u00a0 \u00a0 \u00a0 (chemical structure descriptors, properties).<\/span><span data-ccp-props=\"{}\">\u00a0<\/span><\/li><li data-leveltext=\"\uf0b7\" data-font=\"Symbol\" data-listid=\"17\" data-list-defn-props=\"{&quot;335552541&quot;:1,&quot;335559684&quot;:-2,&quot;335559685&quot;:1440,&quot;335559991&quot;:360,&quot;469769226&quot;:&quot;Symbol&quot;,&quot;469769242&quot;:[8226],&quot;469777803&quot;:&quot;left&quot;,&quot;469777804&quot;:&quot;\uf0b7&quot;,&quot;469777815&quot;:&quot;hybridMultilevel&quot;}\" data-aria-posinset=\"7\" data-aria-level=\"2\"><span data-contrast=\"none\">Popular chemical databases.<\/span><span data-ccp-props=\"{}\">\u00a0<\/span><\/li><li data-leveltext=\"\uf0b7\" data-font=\"Symbol\" data-listid=\"17\" data-list-defn-props=\"{&quot;335552541&quot;:1,&quot;335559684&quot;:-2,&quot;335559685&quot;:1440,&quot;335559991&quot;:360,&quot;469769226&quot;:&quot;Symbol&quot;,&quot;469769242&quot;:[8226],&quot;469777803&quot;:&quot;left&quot;,&quot;469777804&quot;:&quot;\uf0b7&quot;,&quot;469777815&quot;:&quot;hybridMultilevel&quot;}\" data-aria-posinset=\"8\" data-aria-level=\"2\"><span data-contrast=\"none\">Unsupervised machine learning methods in chemistry with examples.<\/span><span data-ccp-props=\"{}\">\u00a0<br \/><\/span><\/li><\/ul><p><span data-contrast=\"none\">2. Code-Along Session with the Instructor (Python)<\/span><span data-ccp-props=\"{}\">\u00a0<\/span><\/p><ul><li data-leveltext=\"\uf0b7\" data-font=\"Symbol\" data-listid=\"18\" data-list-defn-props=\"{&quot;335552541&quot;:1,&quot;335559684&quot;:-2,&quot;335559685&quot;:1440,&quot;335559991&quot;:360,&quot;469769226&quot;:&quot;Symbol&quot;,&quot;469769242&quot;:[8226],&quot;469777803&quot;:&quot;left&quot;,&quot;469777804&quot;:&quot;\uf0b7&quot;,&quot;469777815&quot;:&quot;hybridMultilevel&quot;}\" data-aria-posinset=\"9\" data-aria-level=\"1\"><span data-contrast=\"none\">Using Python and public database APIs to automate the generation of chemical datasets.<\/span><span data-ccp-props=\"{}\">\u00a0<\/span><\/li><li data-leveltext=\"\uf0b7\" data-font=\"Symbol\" data-listid=\"18\" data-list-defn-props=\"{&quot;335552541&quot;:1,&quot;335559684&quot;:-2,&quot;335559685&quot;:1440,&quot;335559991&quot;:360,&quot;469769226&quot;:&quot;Symbol&quot;,&quot;469769242&quot;:[8226],&quot;469777803&quot;:&quot;left&quot;,&quot;469777804&quot;:&quot;\uf0b7&quot;,&quot;469777815&quot;:&quot;hybridMultilevel&quot;}\" data-aria-posinset=\"10\" data-aria-level=\"1\"><span data-contrast=\"none\">Utilizing the generated datasets in multidimensional data analysis, examples of various unsupervised machine learning algorithms (clustering, principal component analysis, clustering).<\/span><span data-ccp-props=\"{}\">\u00a0<\/span><\/li><\/ul>\t\t\n\t\t<\/div>\n\t<\/div>\n<\/div>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t            <\/div>\n        <\/div>\n                <div class=\"elementor-column elementor-col-50 elementor-top-column elementor-element elementor-element-05ee067\" data-id=\"05ee067\" data-element_type=\"column\">\n        <div class=\"elementor-widget-wrap elementor-element-populated\">\n                    \n        \t\t<div class=\"elementor-element elementor-element-e090742 elementor-widget elementor-widget-ct_text_editor\" data-id=\"e090742\" data-element_type=\"widget\" data-widget_type=\"ct_text_editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div id=\"ct_text_editor-e090742\" class=\"ct-text-editor \" data-wow-delay=\"ms\">\n\t<div class=\"ct-item--inner\">\n\t\t<div class=\"ct-inline-css\"  data-css=\"\n\t        \t\t\t\">\n\n\t    <\/div>\n\t\t<div class=\"ct-text-editor elementor-clearfix\">\n\t\t\t<p><strong>Day 2: Supervised Methods and QSAR\/QSPR Methodology<\/strong><\/p><p><strong>\u00a0<\/strong><\/p><p><strong>Morning Session:<\/strong><\/p><p>Introduction to Supervised Machine Learning and QSAR\/QSPR Methodology<\/p><ol><li>Lecture \u2013 Supervised Machine Learning &#8211; Regression<ul><li>What is supervised learning?<\/li><li>How to validate predictive regression models? The concept of overfitting and methods to minimize it.<\/li><li>Feature selection in machine learning.<\/li><li>Fundamentals of QSAR and QSPR.<\/li><li>Regression methods.<br \/><br \/><\/li><\/ul><\/li><li>Code-Along Session with the Instructor (Python + Scikit-learn)<ul><li>Generating data (molecular structure descriptors) using Python.<\/li><li>Feature selection methods.<\/li><li>Creating a QSAR\/QSPR model (regression).<\/li><li>Model interpretation.<\/li><\/ul><\/li><\/ol><p><strong>Afternoon Session:<\/strong><\/p><p>Classification Methods<\/p><ol><li>Lecture \u2013 Supervised Machine Learning &#8211; Classifiers<\/li><\/ol><ul><li>Introduction to classification methods.<\/li><li>Classification algorithms (decision trees, random forests, SVM).<\/li><li>How to validate predictive classification models?<br \/><br \/><\/li><\/ul><ol start=\"2\"><li>Code-Along Session with the Instructor (Python + Scikit-learn)<ul><li>Preparing data for classifier training.<\/li><li>Hyperparameter optimization.<\/li><li>Creating a QSAR\/QSPR model (classification).<\/li><li>Evaluation of classifier metrics.<\/li><li>Visualization and interpretation of the model.<\/li><\/ul><\/li><\/ol>\t\t\n\t\t<\/div>\n\t<\/div>\n<\/div>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t            <\/div>\n        <\/div>\n                    <\/div>\n        <\/section>\n                <section class=\"elementor-section elementor-top-section elementor-element elementor-element-3912efc elementor-section-boxed elementor-section-height-default elementor-section-height-default ct-header-fixed-none ct-row-max-none\" data-id=\"3912efc\" data-element_type=\"section\">\n            \n                        <div class=\"elementor-container elementor-column-gap-default \">\n                    <div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-f9bb6fe\" data-id=\"f9bb6fe\" data-element_type=\"column\">\n        <div class=\"elementor-widget-wrap elementor-element-populated\">\n                    \n        \t\t<div class=\"elementor-element elementor-element-5317b97 elementor-widget elementor-widget-spacer\" data-id=\"5317b97\" data-element_type=\"widget\" data-widget_type=\"spacer.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<div class=\"elementor-spacer\">\n\t\t\t<div class=\"elementor-spacer-inner\"><\/div>\n\t\t<\/div>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-2d569e3 elementor-icon-list--layout-traditional elementor-list-item-link-full_width elementor-widget elementor-widget-icon-list\" data-id=\"2d569e3\" data-element_type=\"widget\" data-widget_type=\"icon-list.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<ul class=\"elementor-icon-list-items\">\n\t\t\t\t\t\t\t<li class=\"elementor-icon-list-item\">\n\t\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-icon\">\n\t\t\t\t\t\t\t<i aria-hidden=\"true\" class=\"fas fa-file-medical-alt\"><\/i>\t\t\t\t\t\t<\/span>\n\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-text\"><b> All attendees will receive a course completion certificate.<\/b><\/span>\n\t\t\t\t\t\t\t\t\t<\/li>\n\t\t\t\t\t\t\t\t<li class=\"elementor-icon-list-item\">\n\t\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-icon\">\n\t\t\t\t\t\t\t<i aria-hidden=\"true\" class=\"material zmdi zmdi-accounts-add\"><\/i>\t\t\t\t\t\t<\/span>\n\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-text\"><b>Better together - get a 10% discount on the open course for each additional employee from your company.<\/b><\/span>\n\t\t\t\t\t\t\t\t\t<\/li>\n\t\t\t\t\t\t<\/ul>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-731b295 elementor-widget elementor-widget-spacer\" data-id=\"731b295\" data-element_type=\"widget\" data-widget_type=\"spacer.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<div class=\"elementor-spacer\">\n\t\t\t<div class=\"elementor-spacer-inner\"><\/div>\n\t\t<\/div>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-f34a406 elementor-widget elementor-widget-ct_cta\" data-id=\"f34a406\" data-element_type=\"widget\" data-widget_type=\"ct_cta.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div class=\"ct-cta1 wow bounce\">\r\n            <div class=\"item--holder\">\r\n            <span class=\"item--title\">Interested? Register now!<\/span>\r\n            <span class=\"item--desc\">Fill out the register form.<\/span>\r\n        <\/div>\r\n                <div class=\"item--button\">\r\n            <a class=\"btn btn-default\" href=\"https:\/\/forms.office.com\/e\/H90K5Ch7e6\">\r\n                                    <i aria-hidden=\"true\" class=\"material zmdi zmdi-border-color\"><\/i>                                REGISTER FORM            <\/a>\r\n        <\/div>\r\n    <\/div>\r\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t            <\/div>\n        <\/div>\n                    <\/div>\n        <\/section>\n        \t\t<\/div>\n\t\t","protected":false},"excerpt":{"rendered":"<p>Chemical Data Analysis in Python \u2013 supervised and unsupervised methods in computational chemistry The 2-day &#8220;Chemistry Data Analysis in Python&#8221; course is aimed at participants who want to gain practical skills in using Python for chemical data analysis, unsupervised and supervised learning methods, and molecular modeling tasks. Upon completion of this course, participants will be [&hellip;]<\/p>\n","protected":false},"author":2,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"om_disable_all_campaigns":false,"_monsterinsights_skip_tracking":false,"_monsterinsights_sitenote_active":false,"_monsterinsights_sitenote_note":"","_monsterinsights_sitenote_category":0,"footnotes":""},"class_list":["post-10068","page","type-page","status-publish","hentry"],"aioseo_notices":[],"_links":{"self":[{"href":"https:\/\/www.qsarlab.com\/en\/wp-json\/wp\/v2\/pages\/10068","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.qsarlab.com\/en\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.qsarlab.com\/en\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.qsarlab.com\/en\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/www.qsarlab.com\/en\/wp-json\/wp\/v2\/comments?post=10068"}],"version-history":[{"count":104,"href":"https:\/\/www.qsarlab.com\/en\/wp-json\/wp\/v2\/pages\/10068\/revisions"}],"predecessor-version":[{"id":14527,"href":"https:\/\/www.qsarlab.com\/en\/wp-json\/wp\/v2\/pages\/10068\/revisions\/14527"}],"wp:attachment":[{"href":"https:\/\/www.qsarlab.com\/en\/wp-json\/wp\/v2\/media?parent=10068"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}