[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"detail-sidebar-cat-0-en-105":3,"doc-seo-427002-105":59,"doc-detail-427002-en":130},{"code":4,"msg":5,"data":6},0,"success",[7,13,18,23,28,33,38,43,48,51,55],{"id":8,"doc_module":4,"doc_module_name":9,"category_name":10,"show_sort_weight":11,"slug":12},1,"Document","Story & Novel",90,"story-novel",{"id":14,"doc_module":4,"doc_module_name":9,"category_name":15,"show_sort_weight":16,"slug":17},2,"Literature",80,"literature",{"id":19,"doc_module":4,"doc_module_name":9,"category_name":20,"show_sort_weight":21,"slug":22},4,"Exam",70,"exam",{"id":24,"doc_module":4,"doc_module_name":9,"category_name":25,"show_sort_weight":26,"slug":27},5,"Comic",60,"comic",{"id":29,"doc_module":4,"doc_module_name":9,"category_name":30,"show_sort_weight":31,"slug":32},6,"Technology",50,"technology",{"id":34,"doc_module":4,"doc_module_name":9,"category_name":35,"show_sort_weight":36,"slug":37},7,"Healthcare",40,"healthcare",{"id":39,"doc_module":4,"doc_module_name":9,"category_name":40,"show_sort_weight":41,"slug":42},8,"Research & Report",30,"research-report",{"id":44,"doc_module":4,"doc_module_name":9,"category_name":45,"show_sort_weight":46,"slug":47},9,"Religion & Spirituality",20,"religion-spirituality",{"id":46,"doc_module":4,"doc_module_name":9,"category_name":49,"show_sort_weight":46,"slug":50},"World Cup","world-cup",{"id":52,"doc_module":4,"doc_module_name":9,"category_name":53,"show_sort_weight":52,"slug":54},10,"Lifestyle","lifestyle",{"id":56,"doc_module":4,"doc_module_name":9,"category_name":57,"show_sort_weight":24,"slug":58},19,"General","general",{"code":4,"msg":60,"data":61},"ok",{"site_id":62,"language":63,"slug":64,"title":65,"keywords":66,"description":67,"schema_data":68,"social_meta":123,"head_meta":125,"extra_data":127,"updated_unix":129},105,"en","molecule-generation-and-optimization-for-efficient-fragrance-creation-read-online-free","Molecule Generation and Optimization for Efficient - Fragrance Creation - read online free","","Machine learning enables an approach to replicate olfactory experiences and to measure perfume perception experimentally. The work presents a hybrid framework linking perfume molecular structure to human olfactory response, including an AI molecule generator using graph and generative neural networks. It quantifies and predicts odor intensity, optimizes solvent and molecule combinations, and relates perception to liquid-phase concentrations through thermodynamic modeling, using transfer learning and selection by vapor pressure and fragrance notes. A nonlinear optimization minimizes differences between generated and target experiences, validated by reproducing two distinct olfactory datasets.",{"@graph":69,"@context":122},[70,84,105],{"@type":71,"itemListElement":72},"BreadcrumbList",[73,77,79,82],{"item":74,"name":75,"@type":76,"position":8},"https://docshare.wps.com","Home","ListItem",{"item":78,"name":9,"@type":76,"position":14},"https://docshare.wps.com/document/",{"item":80,"name":40,"@type":76,"position":81},"https://docshare.wps.com/document/research-report/",3,{"item":83,"name":65,"@type":76,"position":19},"https://docshare.wps.com/document/molecule-generation-and-optimization-for-efficient-fragrance-creation-read-online-free/427002/",{"url":83,"name":65,"@type":85,"image":86,"author":91,"headline":65,"publisher":94,"fileFormat":97,"inLanguage":63,"description":67,"dateModified":98,"datePublished":99,"encodingFormat":97,"isAccessibleForFree":100,"interactionStatistic":101},"DigitalDocument",{"url":87,"@type":88,"width":89,"height":90},"https://docshare.wps.com/thumbnails/molecule-generation-and-optimization-for-efficient-fragrance-creation-read-online-free/427002.png","ImageObject",300,407,{"name":92,"@type":93},"Aditya","Person",{"url":74,"name":95,"@type":96},"DocShare","Organization","application/pdf","2026-10-06","2026-09-29",true,{"@type":102,"interactionType":103,"userInteractionCount":19},"InteractionCounter",{"@type":104},"ViewAction",{"@type":106,"mainEntity":107},"FAQPage",[108,114,118],{"name":109,"@type":110,"acceptedAnswer":111},"What is the main goal of the research on perfume creation?","Question",{"text":112,"@type":113},"To replicate olfactory experiences efficiently using machine learning and to validate results through experimental quantification of perfume perception.","Answer",{"name":115,"@type":110,"acceptedAnswer":116},"How does the proposed hybrid model connect molecules to human smell perception?",{"text":117,"@type":113},"It links perfume molecular structure to olfactory response, combining an AI-driven molecule generator with odor intensity prediction and a thermodynamic-based relation to liquid-phase concentrations.",{"name":119,"@type":110,"acceptedAnswer":120},"How are the generated molecules and solvent combinations optimized?",{"text":121,"@type":113},"Transfer learning selects suitable molecules based on vapor pressure and fragrance notes, and a mathematical optimization minimizes discrepancies between new and target olfactory experiences.","https://schema.org",{"og:url":83,"og:type":124,"og:title":65,"og:site_name":95,"og:description":67},"article",{"robots":126,"canonical":83},"index,follow",{"doc_id":128,"site_id":62},427002,1790717117,{"code":4,"msg":5,"data":131},{"doc_id":128,"user_id":132,"nickname":92,"user_avatar":133,"doc_module":4,"category_id":39,"category_name":40,"doc_title":65,"doc_description":67,"doc_content":134,"file_id":135,"file_url":136,"file_type":137,"file_size":138,"view_count":19,"is_deleted":4,"is_public":8,"is_downloadable":8,"audit_status":8,"page_count":139,"language":140,"language_code":63,"site_id":62,"html_lang":63,"table_of_contents":141,"faqs":142,"seo_title":143,"seo_description":67,"update_tm":144,"read_time":145},962085564549,"https://ap-avatar.wpscdn.com/davatar_085a072bc5b1113ac321206ff7593b45","Molecule Generation and Optimization for Efficient  \nFragrance Creation  \nBruno C. L. Rodriguesa, b,c, Vinicius V. Santanaa, Sandris Murinsd, Idelfonso B. R.  \nNogueiraa,*  \naChemical Engineering Department of the Norwegian University of Science and Technology, Gløshaugen, Trondheim, 7034, Norway  \nbLSRE-LCM─Laboratory of Separation and Reaction Engineering─Laboratory of Catalysis and Materials, Faculty of Engineering, University of Porto, Rua Dr. Roberto Frias, 4200- 465 Porto, Portugal  \ncALiCE─Associate Laboratory in Chemical Engineering, Faculty of Engineering, University of Porto, Rua Dr. Roberto Frias, 4200-465 Porto, Portugal  \nbSIA Murins Startups, Ausekļa iela 3-119, Riga, LV-1010, Latvia  \nAbstract  \nThis research introduces a Machine Learning-centric approach to replicate olfactory experiences, validated through experimental quantification of perfume perception. Key contributions encompass a hybrid model connecting perfume molecular structure to human olfactory perception. This model includes an AI-driven molecule generator (utilizing Graph and Generative Neural Networks), quantification and prediction of odor intensity, and refinery of optimal solvent and molecule combinations for desired fragrances. Additionally, a thermodynamic-based model establishes a link between olfactory perception and liquid-phase concentrations. The methodology employs Transfer Learning and selects the most suitable molecules based on vapor pressure and fragrance notes. Ultimately, a mathematical optimization problem is formulated to minimize discrepancies between new and target olfactory experiences. The methodology is validated by reproducing two distinct olfactory experiences using available experimental data.  \nKeywords: Scientific Machine Learning, Perfume Engineering, Graph Neural Networks, Fragrances, Nonlinear optimization.  \n1. Introduction  \nThe human sense of smell, often overshadowed by its more celebrated counterparts like sight and hearing, is a quietly powerful faculty that profoundly shapes our lives. Beyond its role as a sensory pleasure, the olfactory sense is a sentinel of survival, a guardian against perils hidden in the air. It has guided us through the ages, allowing us to discern the delicious from the dangerous, the fragrant from the foul (Synnott, 1991) .  \nThis extraordinary sense has linked us to our ancient ancestors, whispering warnings of spoiled sustenance and signaling the presence of threats concealed in nature's bouquet. Specially after COVID-19, where many people lost their sense of smell and taste temporarily, and in some cases permanently (Mullol et al., 2020), it is evident how crucial this sense is, even if we may take it for granted.  \nRecent findings indicate that humans can distinguish more than a trillion unique scents (Bushdid et al., 2014) . The intricacies of how we recognize and interpret these chemical compounds still hold some mystery. Nevertheless, our fascination with fragrances has given rise to a thriving industry over the centuries (Leffingwell & Associates, 2018) . In 2017, the Flavors and Fragrances (F&F) industry was valued at over 26 billion US dollars, and despite an 8.4% market dip in 2020 due to the COVID-19 pandemic, projections estimate its worth to exceed 36 billion US dollars by 2029 (Fortune Business Insight, 2022) . In 2023, the fragrance market shows no sign of slowing down, as most groups report double-digit growth and a significant rise in demand (Ludmir, 2023) . This industry encompasses various products, ranging from everyday bar soaps to highend perfumes, the latter being more exposed to consumer scrutiny, and being distinguished by higher value, and a sophisticated development process.  \nOn the other hand, fragrances carry another important aspect for human society, it's heritage through time. Rituals, places, flowers, ecosystems are characterized by their specific fragrances, and their olfactory landscape composes an important element for cultural identity of a soci","cbCaidQWK5j7P1HD","https://ap.wps.com/l/cbCaidQWK5j7P1HD","pdf",637717,28,"English","# Introduction\n## Olfactory sense and relevance\n## Perfume industry and market context\n## Olfactory heritage and cultural documentation\n## Fragrance composition and note theory\n## Psychophysical models and Perfume Engineering","[{\"question\":\"What is the main goal of the research on perfume creation?\",\"answer\":\"To replicate olfactory experiences efficiently using machine learning and to validate results through experimental quantification of perfume perception.\"},{\"question\":\"How does the proposed hybrid model connect molecules to human smell perception?\",\"answer\":\"It links perfume molecular structure to olfactory response, combining an AI-driven molecule generator with odor intensity prediction and a thermodynamic-based relation to liquid-phase concentrations.\"},{\"question\":\"How are the generated molecules and solvent combinations optimized?\",\"answer\":\"Transfer learning selects suitable molecules based on vapor pressure and fragrance notes, and a mathematical optimization minimizes discrepancies between new and target olfactory experiences.\"}]","Molecule Generation and Optimization for Efficient - Fragrance Creation - read online free | PDF",1790642456,71]