[{"data":1,"prerenderedAt":603},["ShallowReactive",2],{"nova_settings":3,"news-yield-prediction-you-can-actually-read-a-model-that-predicts-the-number-and-points-to-the-chemistry-behind-it":43,"nova_blocks_header":140,"nova_blocks_footer":470,"related-news-yield-prediction-you-can-actually-read-a-model-that-predicts-the-number-and-points-to-the-chemistry-behind-it":509,"i-material-symbols:menu":592,"i-material-symbols:keyboard-arrow-down":597,"i-material-symbols:person":599,"i-material-symbols:search":601},{"id":4,"user_created":5,"date_created":6,"user_updated":7,"date_updated":8,"example_solution_flex_light":9,"example_solution_flex_dark":12,"example_solution_swing_light":15,"example_solution_swing_dark":18,"example_solution_flexshuttle_light":21,"example_solution_flexshuttle_dark":24,"flex_module_light":27,"flex_module_dark":28,"tools_light":29,"tools_dark":32,"news":33,"news_single_page":36,"events":39,"events_single_page":42},1,"d42c9391-fa2d-4f14-ac19-e7b5ab24bd3a","2025-09-18T11:54:04.000Z","fa41fac3-5e7d-4734-9be7-2367112eb875","2025-09-29T07:46:28.000Z",{"id":10,"title":11},"a37fca0f-19b9-4548-b1ed-be66eaa7ff31","Chemspeed Example Solutions – Automation in Action",{"id":13,"title":14},"67c85d9d-0c1e-4912-a8e0-cf2b05ec431a","Example Solutions Overview - Chemspeed Laboratory Automation Applications and Configurations",{"id":16,"title":17},"542f7e9e-4a3f-40ed-9c30-91bcb5ad6db8","SWING Platform based Scalable Lab Automation Solutions",{"id":19,"title":20},"c8d0175f-695a-4aa1-8d5e-277c53aa0778","SWING Example Solution Dark Configuration - Advanced Automated Synthesis Platform Setup",{"id":22,"title":23},"26fb7e48-4eb1-4e62-b3cd-088386845a96","Scalable Connected Lab Automation Example (FLEXSHUTTLE)",{"id":25,"title":26},"65202007-6f2b-434b-b293-de99f70c7816","FLEXSHUTTLE Example Solution Dark Configuration - Automated Sample Transport Platform",{"id":10,"title":11},{"id":13,"title":14},{"id":30,"title":31},"5ffdb292-ec47-4774-a413-76cb06835b34","Chemspeed Default Logo Blue Bg",{"id":30,"title":31},{"id":34,"title":35},"696fd543-bfdb-45e2-bcdd-8f3a47caf257","News Picture 1 1 V2",{"id":37,"title":38},"22d85ab9-6f8d-4238-adc6-acaf96c60e93","News Picture Generic",{"id":40,"title":41},"f27df6d7-2773-4f78-861c-317c4ecd3bac","Chemspeed Event's",{"id":40,"title":41},{"id":44,"featured_news":45,"news_type":46,"title":47,"url":48,"content":49,"content_editor":50,"target_date":107,"seo":108,"picture":49,"industry":112,"workflow":127},14037,true,"customer_news","Machine learning can guess how well a reaction will perform, but it rarely explains why.","yield-prediction-you-can-actually-read-a-model-that-predicts-the-number-and-points-to-the-chemistry-behind-it",null,{"time":51,"blocks":52,"version":106},1786426444057,[53,61,82,88,94,100],{"id":54,"type":55,"data":56,"tunes":58},"B0UgQppPCV","paragraph",{"text":57},"Machine learning can guess how well a reaction will perform, but it rarely explains why. Most models lean on descriptors that are hand-picked and hard to trace back to what the molecules are actually doing, so chemists get a yield figure and no mechanism to act on. A team at Hokkaido University's ICReDD (Institute for Chemical Reaction Design and Discovery) wanted both at once: a reliable yield prediction and a readable picture of the chemistry driving it. ICReDD runs its automated synthesis on a Chemspeed platform, which put reproducible experimental data at the center of the work.",{"alignment":59},{"alignment":60},"left",{"id":62,"type":63,"data":64},"5wIrn6GfIF","nestedlist",{"style":65,"items":66},"unordered",[67,70,73,76,79],{"content":68,"items":69},"Instead of arbitrary descriptors, the team built an energy descriptor from the calculated energies of the reaction's possible intermediates, a feature grounded in real chemistry rather than convenience.",[],{"content":71,"items":72},"Those intermediates were mapped through automated reaction path exploration (SC-AFIR), so the search ran comprehensively instead of resting on chemist intuition.",[],{"content":74,"items":75},"The output is a simple, interpretable regression model that predicts yield and flags the intermediates responsible, delivering mechanistic insight alongside the number.",[],{"content":77,"items":78},"Automated experimentation on the Chemspeed system generated the yield data behind the model, keeping measurements consistent and reproducible enough to trust what was built on top.",[],{"content":80,"items":81},"Computation and physical experiment ran as one connected loop rather than three disconnected steps: predict, test, explain.",[],{"id":83,"type":55,"data":84,"tunes":86},"i9GAfOWqAJ",{"text":85},"A yield number tells you what happened. Pair Chemspeed automation with reaction path exploration, and the model also tells you which intermediate to thank.",{"alignment":87},{"alignment":60},{"id":89,"type":55,"data":90,"tunes":92},"McMVY82_lR",{"text":91},"Authors and institutions involved: Takahiro Doba, Yu Harabuchi, Yuuya Nagata, Satoshi Maeda.\nInstitute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University; ERATO Maeda Artificial Intelligence for Chemical Reaction Design and Discovery Project, Hokkaido University; Department of Chemistry, Faculty of Science, Hokkaido University; Institute for Chemical Research, Kyoto University.",{"alignment":93},{"alignment":60},{"id":95,"type":55,"data":96,"tunes":98},"V6IJBN7gCh",{"text":97},"Published in\nJournal of the American Chemical Society (JACS), 2026, 148 (25), 26150-26160.\n\u003Ca href=\"https://doi.org/10.1021/jacs.6c05203\">https://doi.org/10.1021/jacs.6c05203\u003C/a>",{"alignment":99},{"alignment":60},{"id":101,"type":55,"data":102,"tunes":104},"PBPyS8Ttw_",{"text":103},"This text is an original summary prepared by Chemspeed for editorial purposes. All rights to the original publication remain with its authors and the publisher. No figures, tables, or passages from the original article are reproduced here. For full details, please consult the original publication via the link above. All trademarks and product names are the property of their respective owners.",{"alignment":105},{"alignment":60},"2.31.2","2026-09-29",{"title":109,"meta_description":110,"focus_keyphrase":111},"Interpretable Yield Prediction With Chemspeed Automation","ICReDD paired Chemspeed automation with reaction path exploration to build an interpretable yield prediction model that explains why.","interpretable yield prediction",[113,115,118,121,124],{"id":114,"news_id":44,"industry_id":4},1333,{"id":116,"news_id":44,"industry_id":117},1334,2,{"id":119,"news_id":44,"industry_id":120},1335,3,{"id":122,"news_id":44,"industry_id":123},1336,4,{"id":125,"news_id":44,"industry_id":126},1337,9,[128,131,133,135,138],{"id":129,"news_id":44,"workflow_id":130},1297,8,{"id":132,"news_id":44,"workflow_id":4},1298,{"id":134,"news_id":44,"workflow_id":117},1299,{"id":136,"news_id":44,"workflow_id":137},1300,7,{"id":139,"news_id":44,"workflow_id":120},1301,{"id":4,"sort":49,"user_created":5,"date_created":141,"user_updated":142,"date_updated":143,"internal_name":144,"header_presentation":49,"cta_text":49,"cta_link":49,"preview":145,"items":146},"2025-07-03T09:39:06.000Z","8d672dd2-d868-4f56-92fe-c0df550fab0a","2026-09-09T06:01:48.000Z","Default Header","42627e3f-7447-4f40-8aa6-1aedfb54c7f6",[147,228,341,385,422,466],{"item":148},{"title":149,"style":150,"items":151},"Portfolio","double",[152,206],{"nova_blocks_header_submenu_items_id":153},{"title":154,"items":155},"Scalable Automation",[156,162,168,174,181,188,194,200],{"sort":4,"item":157},{"page_title":158,"slug":159,"menu_description":160,"menu_icon":161},"Benchtop Solid Dispensing","crystal-powderdose","CRYSTAL POWDERDOSE","scale",{"sort":120,"item":163},{"page_title":164,"slug":165,"menu_description":166,"menu_icon":167},"Configurable Solutions","configurable-solutions","Tailored for Your Workflow","edit_square",{"sort":123,"item":169},{"page_title":170,"slug":171,"menu_description":172,"menu_icon":173},"Agentic Workflows","agentic-workflows","No more gaps between experiments","flowsheet",{"sort":175,"item":176},5,{"page_title":177,"slug":178,"menu_description":179,"menu_icon":180},"NMR Automation Portfolio","bruker-nmr-automation","E2E automated NMR workflows","location_automation",{"sort":182,"item":183},6,{"page_title":184,"slug":185,"menu_description":186,"menu_icon":187},"XRD Automation Portfolio","bruker-xrd-automation","E2E automated XRD Workflows","api",{"sort":137,"item":189},{"page_title":190,"slug":191,"menu_description":192,"menu_icon":193},"Automated \"Make\" and IR & Raman Workflows (Optics)","automated-ir-and-raman-workflows","Spectroscopy Automation","escalator",{"sort":130,"item":195},{"page_title":196,"slug":197,"menu_description":198,"menu_icon":199},"QC Packages","qc-packages","Quality Control Solutions","verified_user",{"sort":126,"item":201},{"page_title":202,"slug":203,"menu_description":204,"menu_icon":205},"Software","software-and-digitalization","Connect. Control. Analyze","memory",{"nova_blocks_header_submenu_items_id":207},{"title":208,"items":209},"Repository",[210,216,222],{"sort":4,"item":211},{"page_title":212,"slug":213,"menu_description":214,"menu_icon":215},"Example Solutions","example-solutions","See How It Works for Specific Workflows","menu_book",{"sort":123,"item":217},{"page_title":218,"slug":219,"menu_description":220,"menu_icon":221},"Tools","robotic-tools","Tools for Every Task","tools_power_drill",{"sort":175,"item":223},{"page_title":224,"slug":225,"menu_description":226,"menu_icon":227},"Modules","modules","Scalable Smart Modules","view_module",{"item":229},{"title":230,"style":231,"items":232},"Industries","triple",[233,273,307],{"nova_blocks_header_submenu_items_id":234},{"title":235,"items":236},"Life Science",[237,243,249,255,261,267],{"sort":4,"item":238},{"page_title":239,"slug":240,"menu_description":241,"menu_icon":242},"Pharma","pharma","Drug Discovery & Development","medication",{"sort":117,"item":244},{"page_title":245,"slug":246,"menu_description":247,"menu_icon":248},"Agro","agro","Crop Protection Development","agriculture",{"sort":120,"item":250},{"page_title":251,"slug":252,"menu_description":253,"menu_icon":254},"Fine & Speciality Chemicals","fine-and-speciality-chemicals","CRO / CDMO, Specialty Chemicals Development","science",{"sort":123,"item":256},{"page_title":257,"slug":258,"menu_description":259,"menu_icon":260},"Biomaterials","biomaterials","Biomolecules, Biopolymers Development","biotech",{"sort":175,"item":262},{"page_title":263,"slug":264,"menu_description":265,"menu_icon":266},"Renewables & Energy","renewables-and-energy","Chemistry and Energy Transformation","energy_savings_leaf",{"sort":182,"item":268},{"page_title":269,"slug":270,"menu_description":271,"menu_icon":272},"Forensics","forensics","Forensic Science Applications","gavel",{"nova_blocks_header_submenu_items_id":274},{"title":275,"items":276},"Materials Science",[277,283,289,295,301],{"sort":120,"item":278},{"page_title":279,"slug":280,"menu_description":281,"menu_icon":282},"Catalysts","catalysts","Catalyst Development","speed",{"sort":123,"item":284},{"page_title":285,"slug":286,"menu_description":287,"menu_icon":288},"Polymers","polymers","Polymer Development","polymer",{"sort":175,"item":290},{"page_title":291,"slug":292,"menu_description":293,"menu_icon":294},"Ceramics & Abrasives","ceramics-and-abrasives","High Performance Ceramics Development","construction",{"sort":182,"item":296},{"page_title":297,"slug":298,"menu_description":299,"menu_icon":300},"Porous Materials","porous-materials","MOF, COF, Zeolite Development","filter_alt",{"sort":137,"item":302},{"page_title":303,"slug":304,"menu_description":305,"menu_icon":306},"Nanomaterials","nanomaterials","Nanotech Materials Development","blur_on",{"nova_blocks_header_submenu_items_id":308},{"title":309,"items":310},"Consumer Goods & Performance Materials",[311,317,323,329,335],{"sort":4,"item":312},{"page_title":313,"slug":314,"menu_description":315,"menu_icon":316},"Lubricants","lubricants","Engine Oil and Grease Development","engineering",{"sort":117,"item":318},{"page_title":319,"slug":320,"menu_description":321,"menu_icon":322},"Paints, Coatings & Adhesives","paints-coatings-and-adhesives","Surface Coatings Development","format_paint",{"sort":120,"item":324},{"page_title":325,"slug":326,"menu_description":327,"menu_icon":328},"Personal Care","personal-care","Cosmetics / Beauty Care Development","face",{"sort":123,"item":330},{"page_title":331,"slug":332,"menu_description":333,"menu_icon":334},"Home Care","home-care","Household Products Development","cleaning_services",{"sort":175,"item":336},{"page_title":337,"slug":338,"menu_description":339,"menu_icon":340},"Nutrition","nutrition","Food Products Development","restaurant",{"item":342},{"title":343,"style":344,"items":345},"Workflows","single",[346],{"nova_blocks_header_submenu_items_id":347},{"title":348,"items":349},"By Workflow",[350,355,360,365,371,377,383],{"sort":4,"item":351},{"page_title":352,"slug":353,"menu_description":354,"menu_icon":254},"Sample Preparation","sample-preparation","Automated Sample Prep",{"sort":117,"item":356},{"page_title":357,"slug":358,"menu_description":359,"menu_icon":260},"Synthesis","synthesis","Chemical Synthesis",{"sort":120,"item":361},{"page_title":362,"slug":363,"menu_description":364,"menu_icon":254},"Process research","process-research","Process Optimization",{"sort":123,"item":366},{"page_title":367,"slug":368,"menu_description":369,"menu_icon":370},"Formulation","formulation","Product Formulation","blender",{"sort":175,"item":372},{"page_title":373,"slug":374,"menu_description":375,"menu_icon":376},"Application","application","Method Development","apps",{"sort":182,"item":378},{"page_title":379,"slug":380,"menu_description":381,"menu_icon":382},"Testing","testing","Analytical Testing","verified",{"sort":137,"item":384},{"page_title":196,"slug":197,"menu_description":198,"menu_icon":199},{"item":386},{"title":387,"style":344,"items":388},"Company",[389],{"nova_blocks_header_submenu_items_id":390},{"title":387,"items":391},[392,398,404,410,416],{"sort":4,"item":393},{"page_title":394,"slug":395,"menu_description":396,"menu_icon":397},"About Chemspeed","about","Who We Are","settings_accessibility",{"sort":117,"item":399},{"page_title":400,"slug":401,"menu_description":402,"menu_icon":403},"Contact Chemspeed","contact","Get in Touch","phone_enabled",{"sort":120,"item":405},{"page_title":406,"slug":407,"menu_description":408,"menu_icon":409},"Careers","careers","Join Our Team","child_care",{"sort":123,"item":411},{"page_title":412,"slug":413,"menu_description":414,"menu_icon":415},"Distributors & Offices","distributors","Partners Worldwide","alternate_email",{"sort":175,"item":417},{"page_title":418,"slug":419,"menu_description":420,"menu_icon":421},"Quality","quality","Our Commitment to Quality","equalizer",{"item":423},{"title":424,"style":344,"items":425},"Media",[426],{"nova_blocks_header_submenu_items_id":427},{"title":428,"items":429},"All Our Media in One Place",[430,436,442,448,454,460],{"sort":4,"item":431},{"title":432,"slug":433,"menu_description":434,"menu_icon":435},"Webinars","webinar","Join Live or On-Demand","event_repeat",{"sort":117,"item":437},{"page_title":438,"slug":439,"menu_description":440,"menu_icon":441},"Events","events","Where to Meet Us","supervisor_account",{"sort":120,"item":443},{"page_title":444,"slug":445,"menu_description":446,"menu_icon":447},"Videos / Images","media","Chemspeed in Motion","video_library",{"sort":123,"item":449},{"page_title":450,"slug":451,"menu_description":452,"menu_icon":453},"Application Notes","application-notes","Workflows & Best Practices","speaker_notes",{"sort":175,"item":455},{"page_title":456,"slug":457,"menu_description":458,"menu_icon":459},"Customer Achievements","customer-achievements","Customer Research Highlights","brightness_empty",{"sort":182,"item":461},{"page_title":462,"slug":463,"menu_description":464,"menu_icon":465},"Corporate News","corporate-news","Latest Updates","newspaper",{"item":467},{"page_title":468,"slug":469},"Service","service-and-support",{"id":4,"sort":49,"user_created":5,"date_created":471,"user_updated":472,"date_updated":473,"slogan":474,"internal_name":49,"menu":475},"2025-08-04T09:42:18.000Z","396bdb39-b8ef-4bbd-ad5d-54f68f2da054","2025-10-08T11:44:36.000Z","Chemspeed is a global team committed to enable automated and digitalized workflows for scientists in R&D and QC.\n",[476,485],{"nova_blocks_footer_submenu_id":477},{"title":387,"items":478},[479,481,483],{"item":480},{"page_title":394,"slug":395},{"item":482},{"page_title":400,"slug":401},{"item":484},{"page_title":406,"slug":407},{"nova_blocks_footer_submenu_id":486},{"title":487,"items":488},"Legal",[489,493,497,501,505],{"item":490},{"page_title":491,"slug":492},"Privacy Policy","privacy-policy",{"item":494},{"page_title":495,"slug":496},"Terms & Conditions of Sales","terms-and-conditions",{"item":498},{"page_title":499,"slug":500},"Terms & Conditions of Purchasing","terms-and-conditions-purchasing",{"item":502},{"page_title":503,"slug":504},"Terms & Conditions of Service","terms-and-conditions-service",{"item":506},{"page_title":507,"slug":508},"Social Responsibility Report","social-responsibility",[510,541,568],{"id":511,"featured_news":45,"news_type":46,"title":512,"url":513,"preview":514,"target_date":515,"picture":49,"industry":516,"workflow":530},14036,"Catalysts on a dimmer switch. A self-driving lab finds them on its own.","catalysts-on-a-dimmer-switch-a-self-driving-lab-finds-them-on-its-own","\u003Cp>Finding the right homogeneous catalyst is one of the slowest jobs in chemistry.\u003C/p>","2026-09-15",[517,519,521,523,525,527],{"id":518,"news_id":511,"industry_id":4},1338,{"id":520,"news_id":511,"industry_id":117},1339,{"id":522,"news_id":511,"industry_id":120},1340,{"id":524,"news_id":511,"industry_id":123},1341,{"id":526,"news_id":511,"industry_id":126},1342,{"id":528,"news_id":511,"industry_id":529},1343,10,[531,533,535,537,539],{"id":532,"news_id":511,"workflow_id":130},1302,{"id":534,"news_id":511,"workflow_id":4},1303,{"id":536,"news_id":511,"workflow_id":117},1304,{"id":538,"news_id":511,"workflow_id":137},1305,{"id":540,"news_id":511,"workflow_id":120},1312,{"id":542,"featured_news":45,"news_type":46,"title":543,"url":544,"preview":545,"target_date":546,"picture":49,"industry":547,"workflow":557},14035,"Mapping the crystallization landscape of rare earth MOFs. How automation turned trial-and-error into a map.","mapping-the-crystallization-landscape-of-rare-earth-mofs-how-automation-turned-trial-and-error-into-a-map","\u003Cp>The problem / story MOF discovery has long run on manual synthesis and educated guessing.&nbsp;\u003C/p>","2026-09-01",[548,551,553,555],{"id":549,"news_id":542,"industry_id":550},1344,16,{"id":552,"news_id":542,"industry_id":123},1345,{"id":554,"news_id":542,"industry_id":126},1346,{"id":556,"news_id":542,"industry_id":120},1347,[558,560,562,564,566],{"id":559,"news_id":542,"workflow_id":130},1306,{"id":561,"news_id":542,"workflow_id":4},1307,{"id":563,"news_id":542,"workflow_id":117},1308,{"id":565,"news_id":542,"workflow_id":120},1309,{"id":567,"news_id":542,"workflow_id":137},1310,{"id":569,"featured_news":45,"news_type":46,"title":570,"url":571,"preview":572,"target_date":573,"picture":49,"industry":574,"workflow":583},14040,"AI designs it. Robots build It. Humans decide. Inside Astellas' human-in-the-loop drug discovery.","ai-designs-it-robots-build-it-humans-decide-inside-astellas-human-in-the-loop-drug-discovery","\u003Cp>Drug discovery has always been a numbers game with brutal odds.\u003C/p>","2026-08-18",[575,577,579,581],{"id":576,"news_id":569,"industry_id":4},1323,{"id":578,"news_id":569,"industry_id":117},1324,{"id":580,"news_id":569,"industry_id":120},1325,{"id":582,"news_id":569,"industry_id":126},1326,[584,586,588,590],{"id":585,"news_id":569,"workflow_id":130},1289,{"id":587,"news_id":569,"workflow_id":4},1290,{"id":589,"news_id":569,"workflow_id":117},1291,{"id":591,"news_id":569,"workflow_id":137},1292,{"left":593,"top":593,"width":594,"height":594,"rotate":593,"vFlip":595,"hFlip":595,"body":596},0,24,false,"\u003Cpath fill=\"currentColor\" d=\"M3 18v-2h18v2zm0-5v-2h18v2zm0-5V6h18v2z\"/>",{"left":593,"top":593,"width":594,"height":594,"rotate":593,"vFlip":595,"hFlip":595,"body":598},"\u003Cpath fill=\"currentColor\" d=\"m12 15.4l-6-6L7.4 8l4.6 4.6L16.6 8L18 9.4z\"/>",{"left":593,"top":593,"width":594,"height":594,"rotate":593,"vFlip":595,"hFlip":595,"body":600},"\u003Cpath fill=\"currentColor\" d=\"M12 12q-1.65 0-2.825-1.175T8 8t1.175-2.825T12 4t2.825 1.175T16 8t-1.175 2.825T12 12m-8 8v-2.8q0-.85.438-1.562T5.6 14.55q1.55-.775 3.15-1.162T12 13t3.25.388t3.15 1.162q.725.375 1.163 1.088T20 17.2V20z\"/>",{"left":593,"top":593,"width":594,"height":594,"rotate":593,"vFlip":595,"hFlip":595,"body":602},"\u003Cpath fill=\"currentColor\" d=\"m19.6 21l-6.3-6.3q-.75.6-1.725.95T9.5 16q-2.725 0-4.612-1.888T3 9.5t1.888-4.612T9.5 3t4.613 1.888T16 9.5q0 1.1-.35 2.075T14.7 13.3l6.3 6.3zM9.5 14q1.875 0 3.188-1.312T14 9.5t-1.312-3.187T9.5 5T6.313 6.313T5 9.5t1.313 3.188T9.5 14\"/>",1790691107305]