{"id":1688,"date":"2023-08-07T09:26:18","date_gmt":"2023-08-07T16:26:18","guid":{"rendered":"https:\/\/molecularforecaster.mysites.io\/limportance-des-ensembles-de-donnees-de-reference-dans-lapprentissage-automatique\/"},"modified":"2026-09-18T17:55:08","modified_gmt":"2026-09-19T00:55:08","slug":"limportance-des-ensembles-de-donnees-de-reference-dans-lapprentissage-automatique","status":"publish","type":"post","link":"https:\/\/molecularforecaster.com\/fr\/limportance-des-ensembles-de-donnees-de-reference-dans-lapprentissage-automatique\/","title":{"rendered":"L&rsquo;importance des ensembles de donn\u00e9es de r\u00e9f\u00e9rence dans l&rsquo;apprentissage automatique"},"content":{"rendered":"\n<div class=\"et_pb_section_0 et_pb_section et_section_regular et_block_section\"><div class=\"et_pb_row_0 et_pb_row et_block_row\"><div class=\"et_pb_column_0 et_pb_column et_pb_column_4_4 et-last-child et_block_column et_pb_css_mix_blend_mode_passthrough\"><div class=\"et_pb_text_0 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module\"><div class=\"et_pb_text_inner\"><p>Dans le monde en constante \u00e9volution de l'apprentissage automatique pour la d\u00e9couverte de m\u00e9dicaments, les ensembles de donn\u00e9es de r\u00e9f\u00e9rence jouent un r\u00f4le essentiel pour faire avancer le progr\u00e8s et l'innovation. Ils constituent un outil essentiel pour \u00e9valuer et comparer diff\u00e9rents algorithmes et mod\u00e8les. Cependant, \u00e0 mesure que le domaine progresse, les chercheurs ont reconnu plusieurs d\u00e9fis majeurs associ\u00e9s aux ensembles de donn\u00e9es de r\u00e9f\u00e9rence.  <\/p>\n<p><a href=\"http:\/\/practicalcheminformatics.blogspot.com\/2023\/08\/we-need-better-benchmarks-for-machine.html\">Un article (en anglais)<\/a> de Pat Walters met en lumi\u00e8re un grand nombre de ces d\u00e9fis et souligne la n\u00e9cessit\u00e9 de les relever pour garantir la fiabilit\u00e9 et la g\u00e9n\u00e9ralisation des mod\u00e8les d'apprentissage automatique. Nos observations, d\u00e9taill\u00e9es dans un <a href=\"https:\/\/chemrxiv.org\/engage\/chemrxiv\/article-details\/64833f36e64f843f418d44f7\">manuscrit<\/a> o\u00f9 nous d\u00e9veloppons nos pr\u00e9dictions d'apprentissage automatique en mati\u00e8re d'inhibition des CYP, font \u00e9cho \u00e0 ses r\u00e9flexions sur le sujet :<\/p>\n<\/div><\/div><div class=\"et_pb_image_0 et_pb_image et_pb_module et_block_module\"><span class=\"et_pb_image_wrap\"><img loading=\"lazy\" decoding=\"async\" src=\"https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/CYP_News.png\" title=\"CYP_News\" width=\"2050\" height=\"1878\" srcset=\"https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/CYP_News.png 2050w, https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/CYP_News-1280x1173.png 1280w, https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/CYP_News-980x898.png 980w, https:\/\/molecularforecaster.com\/wp-content\/uploads\/2023\/12\/CYP_News-480x440.png 480w\" sizes=\"(min-width: 0px) and (max-width: 480px) 480px, (min-width: 481px) and (max-width: 980px) 980px, (min-width: 981px) and (max-width: 1280px) 1280px, (min-width: 1281px) 2050px, 100vw\" class=\"wp-image-1623\" \/><\/span><\/div><div class=\"et_pb_text_1 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module\"><div class=\"et_pb_text_inner\"><ol>\n<li>\"<strong>repr\u00e9sentations chimiques coh\u00e9rentes<\/strong>\". Par exemple, nous (et d'autres) avons identifi\u00e9 de nombreux cas dans lesquels les compos\u00e9s ont une protonation incorrecte ou des \u00e9tats tautom\u00e9riques irr\u00e9alistes, qui doivent \u00eatre corrig\u00e9s avant l'apprentissage d'un mod\u00e8le. Sinon, ces mod\u00e8les suivront l'adage informatique bien connu : \"garbage-in, garbage-out\".<\/li>\n<li>les \"<strong>erreurs de conservation des donn\u00e9es<\/strong>\", qui impliquent l'apparition de structures non valides ou en double dans les ensembles de donn\u00e9es de r\u00e9f\u00e9rence. Dans notre travail, l'ensemble de donn\u00e9es disponible, g\u00e9r\u00e9 par plusieurs groupes, contenait encore des incoh\u00e9rences et des structures non valides ou dupliqu\u00e9es. Nous nous sommes donn\u00e9 beaucoup de mal pour analyser ces jeux de donn\u00e9es et supprimer ces structures de notre recherche.  <\/li>\n<li>\"<strong>La st\u00e9r\u00e9ochimie<\/strong>\", que nous consid\u00e9rons comme l'un des probl\u00e8mes les plus difficiles \u00e0 r\u00e9soudre lors de l'\u00e9laboration d'ensembles de r\u00e9f\u00e9rence. Comme l'explique Pat dans son article, les ensembles de donn\u00e9es contiennent souvent des compos\u00e9s dont les centres chiraux ne sont pas d\u00e9finis. Cela peut r\u00e9sulter d'erreurs de curation ou d'une v\u00e9ritable incertitude quant \u00e0 la d\u00e9finition correcte de la st\u00e9r\u00e9ochimie. Bien s\u00fbr, les compos\u00e9s biologiquement actifs ont des centres chiraux tr\u00e8s bien d\u00e9finis (voir par exemple R\/S-warfarin, R\/S-thalidomide, et d'autres), et il est donc important de ne pas attribuer la st\u00e9r\u00e9ochimie au hasard.   <\/li>\n<\/ol>\n<p>Vous pouvez \u00e9galement consulter certains de nos <a href=\"https:\/\/molecularforecaster.com\/fr\/references\/\">autres travaux<\/a> pour lesquels ces questions requi\u00e8rent une attention particuli\u00e8re.<\/p>\n<\/div><\/div><\/div><\/div><\/div>\n","protected":false},"excerpt":{"rendered":"<p>Dans le monde en constante \u00e9volution de l&rsquo;apprentissage automatique pour la d\u00e9couverte de m\u00e9dicaments, les ensembles de donn\u00e9es de r\u00e9f\u00e9rence jouent un r\u00f4le essentiel pour faire avancer le progr\u00e8s et l&rsquo;innovation. Ils constituent un outil essentiel pour \u00e9valuer et comparer&#8230;  <\/p>\n","protected":false},"author":2,"featured_media":1623,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[19],"tags":[],"class_list":["post-1688","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-actualites"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v28.5 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>L&#039;importance des ensembles de donn\u00e9es de r\u00e9f\u00e9rence dans l&#039;apprentissage automatique - Molecular Forecaster<\/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:\/\/molecularforecaster.com\/fr\/limportance-des-ensembles-de-donnees-de-reference-dans-lapprentissage-automatique\/\" \/>\n<meta property=\"og:locale\" content=\"fr_FR\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"L&#039;importance des ensembles de donn\u00e9es de r\u00e9f\u00e9rence dans l&#039;apprentissage automatique - Molecular Forecaster\" \/>\n<meta property=\"og:description\" content=\"Dans le monde en constante \u00e9volution de l&#039;apprentissage automatique pour la d\u00e9couverte de m\u00e9dicaments, les ensembles de donn\u00e9es de r\u00e9f\u00e9rence jouent un r\u00f4le essentiel pour faire avancer le progr\u00e8s et l&#039;innovation. 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