{"id":8773,"date":"2024-01-01T16:25:29","date_gmt":"2024-01-01T16:25:29","guid":{"rendered":"https:\/\/dailyai.com\/?p=8773"},"modified":"2024-01-11T18:39:18","modified_gmt":"2024-01-11T18:39:18","slug":"researchers-aim-to-determine-how-black-box-drug-discovery-models-work","status":"publish","type":"post","link":"https:\/\/dailyai.com\/fr\/2024\/01\/researchers-aim-to-determine-how-black-box-drug-discovery-models-work\/","title":{"rendered":"Des chercheurs tentent de d\u00e9terminer comment fonctionnent les mod\u00e8les de d\u00e9couverte de m\u00e9dicaments de type \"bo\u00eete noire\"."},"content":{"rendered":"<p><b>Des scientifiques de l'universit\u00e9 de Bonn, dirig\u00e9s par le professeur J\u00fcrgen Bajorath, ont d\u00e9couvert le fonctionnement interne des IA \"bo\u00eetes noires\" utilis\u00e9es dans la recherche pharmaceutique.\u00a0<\/b><\/p>\n<p><span style=\"font-weight: 400;\">Leur <\/span><a href=\"https:\/\/www.nature.com\/articles\/s42256-023-00756-9\" target=\"_blank\" rel=\"noopener\"><span style=\"font-weight: 400;\">\u00e9tude<\/span><\/a><span style=\"font-weight: 400;\">r\u00e9cemment publi\u00e9e dans Nature Machine Intelligence, r\u00e9v\u00e8le que les mod\u00e8les d'IA dans la d\u00e9couverte de m\u00e9dicaments d\u00e9pendent principalement du rappel de donn\u00e9es existantes plut\u00f4t que de l'apprentissage de nouvelles interactions chimiques.\u00a0<\/span><span style=\"font-weight: 400;\">Cela remet en question les hypoth\u00e8ses ant\u00e9rieures sur la fa\u00e7on dont l'IA fait des pr\u00e9dictions dans ce domaine.<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Les chercheurs utilisent l'apprentissage automatique pour localiser les mol\u00e9cules qui interagissent efficacement avec les prot\u00e9ines cibles, ce qui implique souvent de pr\u00e9dire quelles mol\u00e9cules se lieront fortement aux prot\u00e9ines cibles, puis de valider exp\u00e9rimentalement ces pr\u00e9dictions.<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Cette forme de d\u00e9couverte de m\u00e9dicaments assist\u00e9e par l'IA a connu des perc\u00e9es majeures en 2023, notamment une <\/span><a href=\"https:\/\/dailyai.com\/fr\/2023\/06\/researchers-build-breakthrough-ai-model-for-drug-discovery\/\"><span style=\"font-weight: 400;\">Mod\u00e8le d\u00e9velopp\u00e9 par le MIT<\/span><\/a><span style=\"font-weight: 400;\"> qui a analys\u00e9 des millions de compos\u00e9s \u00e0 la recherche d'effets th\u00e9rapeutiques potentiels, les m\u00e9dicaments d\u00e9couverts par l'IA ont montr\u00e9 qu'ils \u00e9taient plus efficaces que les m\u00e9dicaments traditionnels. <\/span><a href=\"https:\/\/dailyai.com\/fr\/2023\/07\/ai-accelerates-discovery-of-anti-aging-drugs-in-new-study\/\"><span style=\"font-weight: 400;\">prometteur dans le ralentissement du vieillissement<\/span><\/a><span style=\"font-weight: 400;\">et les prot\u00e9ines g\u00e9n\u00e9r\u00e9es par l'IA montrant <\/span><a href=\"https:\/\/dailyai.com\/fr\/2023\/12\/ai-designed-proteins-display-exceptional-binding-strengths\/\"><span style=\"font-weight: 400;\">excellente force de liaison<\/span><\/a><span style=\"font-weight: 400;\">.<\/span><\/p>\n<p><span style=\"font-weight: 400;\">La question \u00e0 laquelle Bajorath et son \u00e9quipe ont cherch\u00e9 \u00e0 r\u00e9pondre est la suivante : comment certains de ces mod\u00e8les parviennent-ils \u00e0 leurs r\u00e9sultats ?<\/span><\/p>\n<p><span style=\"font-weight: 400;\">L'\u00e9quipe de recherche s'est concentr\u00e9e sur les r\u00e9seaux neuronaux graphiques (GNN), un type d'application d'apprentissage automatique largement utilis\u00e9 dans la d\u00e9couverte de m\u00e9dicaments. Les r\u00e9seaux neuronaux graphiques sont form\u00e9s \u00e0 l'aide de graphes repr\u00e9sentant des interactions m\u00e9dicamenteuses potentielles.\u00a0<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Toutefois, comme le souligne le professeur Bajorath, \"la mani\u00e8re dont les GNN parviennent \u00e0 leurs pr\u00e9dictions est comme une bo\u00eete noire dans laquelle nous ne pouvons pas jeter un coup d'\u0153il\".<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Pour d\u00e9mystifier compl\u00e8tement ce processus, l'\u00e9quipe a analys\u00e9 six architectures GNN diff\u00e9rentes. Andrea Mastropietro, auteur de l'\u00e9tude et candidat au doctorat \u00e0 l'universit\u00e9 Sapienza de Rome, d\u00e9clare : \"Les GNN sont tr\u00e8s d\u00e9pendants des donn\u00e9es avec lesquelles ils sont form\u00e9s.\"<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Les chercheurs ont d\u00e9couvert que les GNN s'appuient principalement sur les similitudes chimiques de leurs donn\u00e9es d'apprentissage pour faire des pr\u00e9dictions plut\u00f4t que d'apprendre des interactions sp\u00e9cifiques entre les compos\u00e9s et les prot\u00e9ines. <\/span><\/p>\n<p><span style=\"font-weight: 400;\">Cela signifie essentiellement que les mod\u00e8les d'IA \"se souviennent\" plut\u00f4t que d'\"apprendre\" de nouvelles interactions.<\/span><\/p>\n<h2><span style=\"font-weight: 400;\">L'effet \"Hans le malin\" dans l'IA<\/span><\/h2>\n<p><span style=\"font-weight: 400;\">Les chercheurs comparent ce ph\u00e9nom\u00e8ne \u00e0 l'effet \"Clever Hans\", selon lequel un cheval semble faire de l'arithm\u00e9tique en interpr\u00e9tant les signaux subtils de son ma\u00eetre plut\u00f4t qu'en comprenant r\u00e9ellement les math\u00e9matiques.\u00a0<\/span><\/p>\n<p><span style=\"font-weight: 400;\">De m\u00eame, les pr\u00e9dictions de l'IA consistent davantage \u00e0 rappeler des donn\u00e9es connues qu'\u00e0 comprendre des interactions chimiques complexes.<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Les r\u00e9sultats sugg\u00e8rent que la capacit\u00e9 des GNN \u00e0 apprendre les interactions chimiques est surestim\u00e9e et que des m\u00e9thodes plus simples pourraient \u00eatre tout aussi efficaces.\u00a0<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Toutefois, certains GNN ont montr\u00e9 un potentiel dans l'apprentissage d'un plus grand nombre d'interactions, ce qui indique que des techniques de formation am\u00e9lior\u00e9es pourraient renforcer leurs performances.<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Bajorath's <\/span><span style=\"font-weight: 400;\">d\u00e9veloppe \u00e9galement des m\u00e9thodes pour clarifier la fonctionnalit\u00e9 des mod\u00e8les d'IA dans le cadre de l'\"IA explicable\", un domaine \u00e9mergent qui vise \u00e0 rendre les processus d\u00e9cisionnels de l'IA transparents et compr\u00e9hensibles.<\/span><\/p>","protected":false},"excerpt":{"rendered":"<p>Des scientifiques de l'universit\u00e9 de Bonn, sous la direction du professeur J\u00fcrgen Bajorath, ont d\u00e9couvert les rouages de la \"bo\u00eete noire\" des IA utilis\u00e9es dans la recherche pharmaceutique.  Leur \u00e9tude, r\u00e9cemment publi\u00e9e dans Nature Machine Intelligence, r\u00e9v\u00e8le que les mod\u00e8les d'IA utilis\u00e9s dans la d\u00e9couverte de m\u00e9dicaments d\u00e9pendent principalement du rappel de donn\u00e9es existantes plut\u00f4t que de l'apprentissage de nouvelles interactions chimiques. Cela remet en question les hypoth\u00e8ses ant\u00e9rieures sur la fa\u00e7on dont l'IA fait des pr\u00e9dictions dans ce domaine. Les chercheurs utilisent l'apprentissage automatique pour localiser les mol\u00e9cules qui interagissent efficacement avec les prot\u00e9ines cibles, ce qui implique souvent de pr\u00e9dire quelles mol\u00e9cules se lieront fortement aux prot\u00e9ines cibles, puis de valider exp\u00e9rimentalement ces pr\u00e9dictions. Cette forme de m\u00e9dicaments assist\u00e9s par l'IA<\/p>","protected":false},"author":2,"featured_media":8774,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[88],"tags":[105,135],"class_list":["post-8773","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-ethics","tag-machine-learning","tag-science"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.4 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Researchers aim to determine how &#039;black box&#039; drug discovery models work | DailyAI<\/title>\n<meta name=\"description\" content=\"Scientists at the University of Bonn, led by Prof. Dr. J\u00fcrgen Bajorath, have uncovered the inner workings of \u2018black box\u2019 AIs involved in pharmaceutical research.\u00a0\" \/>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/dailyai.com\/fr\/2024\/01\/researchers-aim-to-determine-how-black-box-drug-discovery-models-work\/\" \/>\n<meta property=\"og:locale\" content=\"fr_FR\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Researchers aim to determine how &#039;black box&#039; 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