{"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\/nl\/2024\/01\/researchers-aim-to-determine-how-black-box-drug-discovery-models-work\/","title":{"rendered":"Onderzoekers willen bepalen hoe 'black box' modellen voor het ontdekken van medicijnen werken"},"content":{"rendered":"<p><b>Wetenschappers van de Universiteit van Bonn, onder leiding van professor Dr. J\u00fcrgen Bajorath, hebben de innerlijke werking blootgelegd van 'black box' AI's die betrokken zijn bij farmaceutisch onderzoek.\u00a0<\/b><\/p>\n<p><span style=\"font-weight: 400;\">Hun <\/span><a href=\"https:\/\/www.nature.com\/articles\/s42256-023-00756-9\" target=\"_blank\" rel=\"noopener\"><span style=\"font-weight: 400;\">onderzoek<\/span><\/a><span style=\"font-weight: 400;\">dat onlangs is gepubliceerd in Nature Machine Intelligence, onthult dat AI-modellen bij het ontdekken van medicijnen voornamelijk afhankelijk zijn van het ophalen van bestaande gegevens in plaats van het leren van nieuwe chemische interacties.\u00a0<\/span><span style=\"font-weight: 400;\">Dit stelt eerdere aannames over hoe AI voorspellingen doet op dit gebied op de proef.<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Onderzoekers gebruiken machine learning om moleculen te vinden die een effectieve interactie aangaan met doeleiwitten, waarbij vaak wordt voorspeld welke moleculen sterk zullen binden aan doeleiwitten, gevolgd door experimentele validatie van deze voorspellingen.<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Deze vorm van AI-ondersteunde ontdekking van geneesmiddelen kende belangrijke doorbraken in 2023, waaronder een <\/span><a href=\"https:\/\/dailyai.com\/nl\/2023\/06\/researchers-build-breakthrough-ai-model-for-drug-discovery\/\"><span style=\"font-weight: 400;\">Door MIT ontwikkeld model<\/span><\/a><span style=\"font-weight: 400;\"> dat miljoenen verbindingen analyseerde op potenti\u00eble therapeutische effecten, ontdekte AI geneesmiddelen met <\/span><a href=\"https:\/\/dailyai.com\/nl\/2023\/07\/ai-accelerates-discovery-of-anti-aging-drugs-in-new-study\/\"><span style=\"font-weight: 400;\">veelbelovend in het vertragen van veroudering<\/span><\/a><span style=\"font-weight: 400;\">en AI-gegenereerde eiwitten met <\/span><a href=\"https:\/\/dailyai.com\/nl\/2023\/12\/ai-designed-proteins-display-exceptional-binding-strengths\/\"><span style=\"font-weight: 400;\">uitstekende bindkracht<\/span><\/a><span style=\"font-weight: 400;\">.<\/span><\/p>\n<p><span style=\"font-weight: 400;\">De vraag die Bajorath en het team probeerden te beantwoorden is: hoe bereiken sommige van deze modellen hun resultaten?<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Het onderzoeksteam richtte zich op Graph Neural Networks (GNN's), een type toepassing voor machinaal leren die veel wordt gebruikt bij het ontdekken van geneesmiddelen. GNN's worden getraind met behulp van grafieken die potenti\u00eble interacties tussen geneesmiddelen weergeven.\u00a0<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Maar, zoals Prof. Bajorath opmerkt: \"Hoe GNN's tot hun voorspellingen komen is als een zwarte doos waar we geen blik in kunnen werpen.\"<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Om dit proces volledig te ontrafelen, analyseerde het team zes verschillende GNN-architecturen. Andrea Mastropietro, auteur van het onderzoek en promovendus aan de Sapienza Universiteit in Rome, stelt: \"De GNN's zijn erg afhankelijk van de data waarmee ze getraind zijn.\"<\/span><\/p>\n<p><span style=\"font-weight: 400;\">De onderzoekers ontdekten dat de GNN's voornamelijk vertrouwen op chemische overeenkomsten uit hun trainingsgegevens om voorspellingen te doen in plaats van specifieke interacties te leren tussen verbindingen en eiwitten. <\/span><\/p>\n<p><span style=\"font-weight: 400;\">Dit betekent in wezen dat de AI-modellen vaak nieuwe interacties \"onthouden\" in plaats van \"leren\".<\/span><\/p>\n<h2><span style=\"font-weight: 400;\">Het \"slimme Hans-effect\" in AI<\/span><\/h2>\n<p><span style=\"font-weight: 400;\">Onderzoekers vergelijken dit fenomeen met het \"slimme Hans-effect\", waarbij een paard lijkt te rekenen door subtiele aanwijzingen van zijn begeleider te interpreteren in plaats van wiskunde te begrijpen.\u00a0<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Op dezelfde manier hebben de voorspellingen van de AI meer te maken met het oproepen van bekende gegevens dan met het begrijpen van complexe chemische interacties.<\/span><\/p>\n<p><span style=\"font-weight: 400;\">De bevindingen suggereren dat het vermogen van GNNs om chemische interacties te leren overschat wordt, en dat eenvoudigere methoden even effectief zouden kunnen zijn.\u00a0<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Sommige GNN's toonden echter potentieel in het leren van meer interacties, wat aangeeft dat verbeterde trainingstechnieken hun prestaties zouden kunnen verbeteren.<\/span><\/p>\n<p><span style=\"font-weight: 400;\">Prof. Bajorath's <\/span><span style=\"font-weight: 400;\">Het team ontwikkelt ook methoden om de functionaliteit van AI-modellen te verduidelijken in het streven naar \"verklaarbare AI\", een opkomend gebied om de besluitvormingsprocessen van AI transparant en begrijpelijk te maken.<\/span><\/p>","protected":false},"excerpt":{"rendered":"<p>Wetenschappers van de Universiteit van Bonn, onder leiding van professor Dr. J\u00fcrgen Bajorath, hebben de innerlijke werking blootgelegd van 'black box' AI's die betrokken zijn bij farmaceutisch onderzoek.  Hun studie, die onlangs is gepubliceerd in Nature Machine Intelligence, onthult dat AI-modellen bij het ontdekken van medicijnen voornamelijk afhankelijk zijn van het ophalen van bestaande gegevens in plaats van het leren van nieuwe chemische interacties. Dit is een uitdaging voor eerdere aannames over hoe AI voorspellingen doet op dit gebied. Onderzoekers gebruiken machine learning om moleculen te vinden die effectief interacteren met doeleiwitten, waarbij vaak wordt voorspeld welke moleculen sterk zullen binden aan doeleiwitten, gevolgd door experimentele validatie van deze voorspellingen. Deze vorm van AI-assisted drug<\/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\/nl\/2024\/01\/researchers-aim-to-determine-how-black-box-drug-discovery-models-work\/\" \/>\n<meta property=\"og:locale\" content=\"nl_NL\" \/>\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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