[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"branding":3,"analytics":7,"article-ai-models-still-struggle-to-predict-novel-molecule-properties":10,"sections":34},{"siteName":4,"siteTagline":5,"publisherName":4,"contactEmail":6},"The Revision","Tech news, decoded.","editor@therevision.news",{"gaMeasurementId":8,"adsenseClientId":9},"G-ZW2MV82GYR","ca-pub-8533917693782264",{"article":11},{"id":12,"slug":13,"title":14,"dek":15,"body_md":16,"tags_json":17,"published_at":18,"created_at":19,"updated_at":20,"status":21,"review_note":22,"review_notes":23,"image_url":22,"persona_id":22,"persona_name":22,"section":24,"tags":25,"sources":29,"feedback":33,"feedback_at":22,"cost_usd":33,"total_tokens":33},6684,"ai-models-still-struggle-to-predict-novel-molecule-properties","AI Models Still Struggle to Predict Novel Molecule Properties","A new open-source benchmark called BOOM tested over 150 model-task combinations and found even the best AI model's errors tripled outside its training data.","A new benchmark finds that AI models predicting molecule properties fall apart the moment they leave familiar chemical territory.\n\nResearchers released BOOM, an open-source benchmark for testing how well machine learning models predict properties of molecules that fall outside their training data - the out-of-distribution problem that plagues drug and materials discovery. The team ran more than 150 combinations of models and prediction tasks. No model generalized well across the board: even the best performer saw its error rate triple on unfamiliar molecules compared to familiar ones. Chemical foundation models, the large pretrained systems many labs treat as general-purpose tools, did not extrapolate any better than smaller, more specialized models.\n\nMolecular discovery is supposed to be one of AI's clearer wins - screening drug or material candidates faster than a lab ever could. That promise depends on models being right about molecules nobody has tested yet, not just molecules that resemble the training set. BOOM gives the field a shared yardstick for a weakness that, until now, was mostly anecdotal.\n\nIf a benchmark's headline finding is that nothing works consistently, that is not a knock on any one lab - it is a sign the whole approach needs a rethink before anyone hands these models a real discovery pipeline.","[\"machine-learning\",\"molecular-discovery\",\"benchmarks\"]","2026-09-17T04:00:00.000Z","2026-09-18T06:00:53.595Z","2026-09-18T06:01:05.518Z","published",null,[],"ai",[26,27,28],"machine-learning","molecular-discovery","benchmarks",[30],{"name":31,"url":32},"arXiv cs.AI","https:\u002F\u002Farxiv.org\u002Fabs\u002F2505.01912",0,{"sections":35},[36,40,44,49,54,58,62,67,72,76,81,86,91,96],{"name":37,"slug":24,"count":38,"latest_published_at":39},"AI",3853,"2026-09-17T08:27:09.000Z",{"name":41,"slug":42,"count":43,"latest_published_at":18},"Security","security",648,{"name":45,"slug":46,"count":47,"latest_published_at":48},"Policy","policy",338,"2026-09-11T04:00:00.000Z",{"name":50,"slug":51,"count":52,"latest_published_at":53},"Deals","deals",179,"2026-06-29T20:02:07.000Z",{"name":55,"slug":56,"count":57,"latest_published_at":18},"Hardware","hardware",154,{"name":59,"slug":60,"count":61,"latest_published_at":18},"Science","science",114,{"name":63,"slug":64,"count":65,"latest_published_at":66},"Consumer Tech","consumer-tech",99,"2026-09-09T17:27:33.000Z",{"name":68,"slug":69,"count":70,"latest_published_at":71},"Software","software",75,"2026-09-10T20:41:21.000Z",{"name":73,"slug":74,"count":75,"latest_published_at":18},"Dev Tools","dev-tools",73,{"name":77,"slug":78,"count":79,"latest_published_at":80},"Startups","startups",55,"2026-09-09T23:14:29.000Z",{"name":82,"slug":83,"count":84,"latest_published_at":85},"Gaming","gaming",43,"2026-09-10T12:18:06.000Z",{"name":87,"slug":88,"count":89,"latest_published_at":90},"General","general",41,"2026-09-08T01:57:23.000Z",{"name":92,"slug":93,"count":94,"latest_published_at":95},"Reviews","reviews",20,"2026-06-24T12:00:01.000Z",{"name":97,"slug":98,"count":99,"latest_published_at":100},"How-To","how-to",6,"2026-06-16T09:00:00.000Z"]