{"id":222,"date":"2026-02-10T18:31:30","date_gmt":"2026-02-10T17:31:30","guid":{"rendered":"https:\/\/people.unipi.it\/lorenzo_cupellini\/?p=222"},"modified":"2026-02-10T18:33:15","modified_gmt":"2026-02-10T17:33:15","slug":"excitation-energies-in-a-polarizable-qm-mm-machine-learning-framework","status":"publish","type":"post","link":"https:\/\/people.unipi.it\/lorenzo_cupellini\/excitation-energies-in-a-polarizable-qm-mm-machine-learning-framework\/","title":{"rendered":"Excitation energies in a polarizable QM\/MM machine learning framework"},"content":{"rendered":"<div class=\"wp-block-image\">\n<figure class=\"alignleft size-full\"><a href=\"https:\/\/people.unipi.it\/lorenzo_cupellini\/wp-content\/uploads\/sites\/703\/2026\/02\/image-1.png\"><img loading=\"lazy\" decoding=\"async\" width=\"500\" height=\"279\" src=\"https:\/\/people.unipi.it\/lorenzo_cupellini\/wp-content\/uploads\/sites\/703\/2026\/02\/image-1.png\" alt=\"\" class=\"wp-image-223\" srcset=\"https:\/\/people.unipi.it\/lorenzo_cupellini\/wp-content\/uploads\/sites\/703\/2026\/02\/image-1.png 500w, https:\/\/people.unipi.it\/lorenzo_cupellini\/wp-content\/uploads\/sites\/703\/2026\/02\/image-1-300x167.png 300w\" sizes=\"auto, (max-width: 500px) 100vw, 500px\" \/><\/a><\/figure>\n<\/div>\n\n\n<p class=\"wp-block-paragraph\">We developed a machine-learning (ML) framework capable of predicting the different environmental contributions to excitation energies of chromophores in a polarizable embedding. Polarizable embedding is one of the most advanced QM\/MM schemes to describe electronic excitations, but it inherits the computational cost of the QM calculation. While machine learning QM\/MM schemes exist, they are limited to the simpler electrostatic embedding framework. We developed hierarchical models to capture both the effect of ground-state polarization and the response of the polarizable environment to the electronic transition. Our models can be trained on non-polarizable QM\/MM calculations and reproduce the effect of a polarizable environment. We tested our method on chlorophyll and carotenoid molecules present in light-harvesting complexes.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">C. John, E. Cignoni, L. Cupellini, B. Mennucci.<br><strong>Machine-Learning Framework for Excitation Energies of Chromophores in Polarizable Environments<\/strong><br><em>J Chem Inf Model<\/em> (<strong>2026<\/strong>) ASAP; DOI <a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jcim.5c02424\" target=\"_blank\" rel=\"noreferrer noopener\">10.1021\/acs.jcim.5c02424<\/a><\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><\/p>\n","protected":false},"excerpt":{"rendered":"<p>We developed a machine-learning (ML) framework capable of predicting the different environmental contributions to excitation energies of chromophores in a polarizable embedding. &hellip;<\/p>\n<p><a class=\"btn btn-dark btn-sm unipi-read-more-link\" href=\"https:\/\/people.unipi.it\/lorenzo_cupellini\/excitation-energies-in-a-polarizable-qm-mm-machine-learning-framework\/\">Leggi tutto&#8230;<\/a><\/p>\n","protected":false},"author":763,"featured_media":223,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[3],"tags":[],"class_list":["post-222","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-news"],"acf":[],"featured_image_src":"https:\/\/people.unipi.it\/lorenzo_cupellini\/wp-content\/uploads\/sites\/703\/2026\/02\/image-1.png","author_info":{"display_name":"a020024","author_link":"https:\/\/people.unipi.it\/lorenzo_cupellini\/author\/a020024\/"},"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v28.2 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Excitation energies in a polarizable QM\/MM machine learning framework - Lorenzo Cupellini<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/people.unipi.it\/lorenzo_cupellini\/excitation-energies-in-a-polarizable-qm-mm-machine-learning-framework\/\" \/>\n<meta property=\"og:locale\" content=\"it_IT\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Excitation energies in a polarizable QM\/MM machine learning framework - Lorenzo Cupellini\" \/>\n<meta property=\"og:description\" content=\"We developed a machine-learning (ML) framework capable of predicting the different environmental contributions to excitation energies of chromophores in a polarizable embedding. &hellip;Leggi tutto...\" \/>\n<meta property=\"og:url\" content=\"https:\/\/people.unipi.it\/lorenzo_cupellini\/excitation-energies-in-a-polarizable-qm-mm-machine-learning-framework\/\" \/>\n<meta property=\"og:site_name\" content=\"Lorenzo Cupellini\" \/>\n<meta property=\"article:published_time\" content=\"2026-02-10T17:31:30+00:00\" \/>\n<meta property=\"article:modified_time\" content=\"2026-02-10T17:33:15+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/people.unipi.it\/lorenzo_cupellini\/wp-content\/uploads\/sites\/703\/2026\/02\/image-1.png\" \/>\n\t<meta property=\"og:image:width\" content=\"500\" \/>\n\t<meta property=\"og:image:height\" content=\"279\" \/>\n\t<meta property=\"og:image:type\" content=\"image\/png\" \/>\n<meta name=\"author\" content=\"a020024\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"Scritto da\" \/>\n\t<meta name=\"twitter:data1\" content=\"a020024\" \/>\n\t<meta name=\"twitter:label2\" content=\"Tempo di lettura stimato\" \/>\n\t<meta name=\"twitter:data2\" content=\"2 minuti\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\\\/\\\/schema.org\",\"@graph\":[{\"@type\":\"Article\",\"@id\":\"https:\\\/\\\/people.unipi.it\\\/lorenzo_cupellini\\\/excitation-energies-in-a-polarizable-qm-mm-machine-learning-framework\\\/#article\",\"isPartOf\":{\"@id\":\"https:\\\/\\\/people.unipi.it\\\/lorenzo_cupellini\\\/excitation-energies-in-a-polarizable-qm-mm-machine-learning-framework\\\/\"},\"author\":{\"name\":\"a020024\",\"@id\":\"https:\\\/\\\/people.unipi.it\\\/lorenzo_cupellini\\\/#\\\/schema\\\/person\\\/54856d181667a1daa01546e315daa79c\"},\"headline\":\"Excitation energies in a polarizable QM\\\/MM machine learning framework\",\"datePublished\":\"2026-02-10T17:31:30+00:00\",\"dateModified\":\"2026-02-10T17:33:15+00:00\",\"mainEntityOfPage\":{\"@id\":\"https:\\\/\\\/people.unipi.it\\\/lorenzo_cupellini\\\/excitation-energies-in-a-polarizable-qm-mm-machine-learning-framework\\\/\"},\"wordCount\":154,\"image\":{\"@id\":\"https:\\\/\\\/people.unipi.it\\\/lorenzo_cupellini\\\/excitation-energies-in-a-polarizable-qm-mm-machine-learning-framework\\\/#primaryimage\"},\"thumbnailUrl\":\"https:\\\/\\\/people.unipi.it\\\/lorenzo_cupellini\\\/wp-content\\\/uploads\\\/sites\\\/703\\\/2026\\\/02\\\/image-1.png\",\"articleSection\":[\"News\"],\"inLanguage\":\"it-IT\"},{\"@type\":\"WebPage\",\"@id\":\"https:\\\/\\\/people.unipi.it\\\/lorenzo_cupellini\\\/excitation-energies-in-a-polarizable-qm-mm-machine-learning-framework\\\/\",\"url\":\"https:\\\/\\\/people.unipi.it\\\/lorenzo_cupellini\\\/excitation-energies-in-a-polarizable-qm-mm-machine-learning-framework\\\/\",\"name\":\"Excitation energies in a polarizable QM\\\/MM machine learning framework - 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