{"id":"https://openalex.org/W4410116129","doi":"https://doi.org/10.1021/acs.jcim.5c00209","title":"Navigating the Fragrance Space Using Graph Generative Models and Predicting Odors","display_name":"Navigating the Fragrance Space Using Graph Generative Models and Predicting Odors","publication_year":2025,"publication_date":"2025-05-06","ids":{"openalex":"https://openalex.org/W4410116129","doi":"https://doi.org/10.1021/acs.jcim.5c00209","pmid":"https://pubmed.ncbi.nlm.nih.gov/40327553"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c00209","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00209","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5016315680","display_name":"Mrityunjay Sharma","orcid":"https://orcid.org/0000-0002-6539-2610"},"institutions":[{"id":"https://openalex.org/I42095658","display_name":"Central Scientific Instruments Organisation","ror":"https://ror.org/04bfs6764","country_code":"IN","type":"facility","lineage":["https://openalex.org/I2799351866","https://openalex.org/I42095658","https://openalex.org/I4210134808","https://openalex.org/I66760702"]},{"id":"https://openalex.org/I99364266","display_name":"Academy of Scientific and Innovative Research","ror":"https://ror.org/053rcsq61","country_code":"IN","type":"education","lineage":["https://openalex.org/I99364266"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Mrityunjay Sharma","raw_affiliation_strings":["Academy of Scientific and Innovative Research (AcSIR)","CSIR \u2013 Central Scientific Instruments Organisation, Sector 30-C, Chandigarh 160030, India","Department of Higher Education"],"affiliations":[{"raw_affiliation_string":"Academy of Scientific and Innovative Research (AcSIR)","institution_ids":["https://openalex.org/I99364266"]},{"raw_affiliation_string":"CSIR \u2013 Central Scientific Instruments Organisation, Sector 30-C, Chandigarh 160030, India","institution_ids":["https://openalex.org/I42095658"]},{"raw_affiliation_string":"Department of Higher Education","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101670881","display_name":"S. Balaji","orcid":null},"institutions":[{"id":"https://openalex.org/I288749910","display_name":"Indian Institute of Science Education and Research, Bhopal","ror":"https://ror.org/02rb21j89","country_code":"IN","type":"education","lineage":["https://openalex.org/I288749910"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Sarabeshwar Balaji","raw_affiliation_strings":["Indian Institute of Science Education and Research Bhopal (IISERB)"],"affiliations":[{"raw_affiliation_string":"Indian Institute of Science Education and Research Bhopal (IISERB)","institution_ids":["https://openalex.org/I288749910"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101626772","display_name":"Pinaki Saha","orcid":"https://orcid.org/0000-0001-5691-6024"},"institutions":[{"id":"https://openalex.org/I4210151352","display_name":"Biocom","ror":"https://ror.org/03ymdxs56","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210151352"]},{"id":"https://openalex.org/I141584323","display_name":"University of Hertfordshire","ror":"https://ror.org/0267vjk41","country_code":"GB","type":"education","lineage":["https://openalex.org/I141584323"]}],"countries":["GB","US"],"is_corresponding":false,"raw_author_name":"Pinaki Saha","raw_affiliation_strings":["UH Biocomputation Group","University of Hertfordshire"],"affiliations":[{"raw_affiliation_string":"UH Biocomputation Group","institution_ids":["https://openalex.org/I4210151352"]},{"raw_affiliation_string":"University of Hertfordshire","institution_ids":["https://openalex.org/I141584323"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5033892214","display_name":"Ritesh Kumar","orcid":"https://orcid.org/0000-0003-4284-5311"},"institutions":[{"id":"https://openalex.org/I99364266","display_name":"Academy of Scientific and Innovative Research","ror":"https://ror.org/053rcsq61","country_code":"IN","type":"education","lineage":["https://openalex.org/I99364266"]},{"id":"https://openalex.org/I42095658","display_name":"Central Scientific Instruments Organisation","ror":"https://ror.org/04bfs6764","country_code":"IN","type":"facility","lineage":["https://openalex.org/I2799351866","https://openalex.org/I42095658","https://openalex.org/I4210134808","https://openalex.org/I66760702"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Ritesh Kumar","raw_affiliation_strings":["Academy of Scientific and Innovative Research (AcSIR)","CSIR \u2013 Central Scientific Instruments Organisation, Sector 30-C, Chandigarh 160030, India"],"affiliations":[{"raw_affiliation_string":"Academy of Scientific and Innovative Research (AcSIR)","institution_ids":["https://openalex.org/I99364266"]},{"raw_affiliation_string":"CSIR \u2013 Central Scientific Instruments Organisation, Sector 30-C, Chandigarh 160030, India","institution_ids":["https://openalex.org/I42095658"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5033892214"],"corresponding_institution_ids":["https://openalex.org/I42095658","https://openalex.org/I99364266"],"apc_list":null,"apc_paid":null,"fwci":0.6954,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.68565303,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":95},"biblio":{"volume":"65","issue":"10","first_page":"4818","last_page":"4832"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11667","display_name":"Advanced Chemical Sensor Technologies","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11667","display_name":"Advanced Chemical Sensor Technologies","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10971","display_name":"Olfactory and Sensory Function Studies","score":0.9968000054359436,"subfield":{"id":"https://openalex.org/subfields/2809","display_name":"Sensory Systems"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11584","display_name":"Biochemical Analysis and Sensing Techniques","score":0.9580000042915344,"subfield":{"id":"https://openalex.org/subfields/2916","display_name":"Nutrition and Dietetics"},"field":{"id":"https://openalex.org/fields/29","display_name":"Nursing"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.6344057321548462},{"id":"https://openalex.org/keywords/generative-model","display_name":"Generative model","score":0.5701971650123596},{"id":"https://openalex.org/keywords/space","display_name":"Space (punctuation)","score":0.5156549215316772},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5139986872673035},{"id":"https://openalex.org/keywords/odor","display_name":"Odor","score":0.48374485969543457},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.47995880246162415},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.449053555727005},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.43845972418785095},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.24005362391471863},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.2347891926765442},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.16057968139648438},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.0659605860710144}],"concepts":[{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.6344057321548462},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.5701971650123596},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.5156549215316772},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5139986872673035},{"id":"https://openalex.org/C2778916471","wikidata":"https://www.wikidata.org/wiki/Q485537","display_name":"Odor","level":2,"score":0.48374485969543457},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.47995880246162415},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.449053555727005},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.43845972418785095},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.24005362391471863},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.2347891926765442},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.16057968139648438},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.0659605860710144},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009812","descriptor_name":"Odorants","qualifier_ui":"Q000032","qualifier_name":"analysis","is_major_topic":true},{"descriptor_ui":"D009812","descriptor_name":"Odorants","qualifier_ui":"Q000032","qualifier_name":"analysis","is_major_topic":true},{"descriptor_ui":"D010476","descriptor_name":"Perfume","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D010476","descriptor_name":"Perfume","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c00209","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00209","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:40327553","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40327553","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.4300000071525574,"id":"https://metadata.un.org/sdg/2","display_name":"Zero hunger"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":61,"referenced_works":["https://openalex.org/W560298900","https://openalex.org/W1029473758","https://openalex.org/W1935434993","https://openalex.org/W1988037271","https://openalex.org/W2012056998","https://openalex.org/W2034549041","https://openalex.org/W2060531713","https://openalex.org/W2114704115","https://openalex.org/W2116341502","https://openalex.org/W2118660857","https://openalex.org/W2124046204","https://openalex.org/W2144349353","https://openalex.org/W2151697120","https://openalex.org/W2152575748","https://openalex.org/W2156079849","https://openalex.org/W2174250366","https://openalex.org/W2241133251","https://openalex.org/W2487770199","https://openalex.org/W2594633041","https://openalex.org/W2766570588","https://openalex.org/W2808409763","https://openalex.org/W2817616004","https://openalex.org/W2892741787","https://openalex.org/W2896457183","https://openalex.org/W2949676527","https://openalex.org/W2980728825","https://openalex.org/W3036167779","https://openalex.org/W3047570261","https://openalex.org/W3087318293","https://openalex.org/W3116865743","https://openalex.org/W3119618211","https://openalex.org/W3125255639","https://openalex.org/W3173107846","https://openalex.org/W3179535929","https://openalex.org/W3187966659","https://openalex.org/W3197584953","https://openalex.org/W4206201713","https://openalex.org/W4220751823","https://openalex.org/W4223552619","https://openalex.org/W4224024786","https://openalex.org/W4292179381","https://openalex.org/W4293089508","https://openalex.org/W4298289240","https://openalex.org/W4307468223","https://openalex.org/W4307973061","https://openalex.org/W4310014465","https://openalex.org/W4310273071","https://openalex.org/W4311415873","https://openalex.org/W4319602679","https://openalex.org/W4322614756","https://openalex.org/W4323036107","https://openalex.org/W4324344258","https://openalex.org/W4383998216","https://openalex.org/W4386347768","https://openalex.org/W4390035122","https://openalex.org/W4393075075","https://openalex.org/W4394572337","https://openalex.org/W4394829631","https://openalex.org/W4397006555","https://openalex.org/W4401358553","https://openalex.org/W4404276600"],"related_works":["https://openalex.org/W4365211920","https://openalex.org/W3014948380","https://openalex.org/W4391584540","https://openalex.org/W4380551139","https://openalex.org/W4317695495","https://openalex.org/W4395044357","https://openalex.org/W4287117424","https://openalex.org/W4387506531","https://openalex.org/W2087346071","https://openalex.org/W2967848559"],"abstract_inverted_index":{"We":[0,49],"explore":[1,12],"a":[2,38],"suite":[3],"of":[4,16,42,56,72,96,116],"generative":[5],"modeling":[6],"techniques":[7,61],"to":[8,68,111],"efficiently":[9],"navigate":[10],"and":[11,18,44,62,93,104,124],"the":[13,19,34,70,73,97,113],"complex":[14],"landscapes":[15],"odor":[17,35,47,51,94],"broader":[20,114],"chemical":[21],"space.":[22],"Unlike":[23],"traditional":[24],"approaches,":[25],"we":[26,109],"not":[27],"only":[28],"generate":[29],"molecules":[30,57],"but":[31],"also":[32],"predict":[33],"likeliness":[36,52,91],"with":[37,53],"ROC":[39],"AUC":[40],"score":[41],"0.97":[43],"assign":[45],"probable":[46],"labels.":[48],"correlate":[50],"physicochemical":[54],"features":[55],"using":[58],"machine":[59],"learning":[60],"leverage":[63],"SHAP":[64],"(SHapley":[65],"Additive":[66],"exPlanations)":[67],"demonstrate":[69],"interpretability":[71],"function.":[74],"The":[75],"whole":[76],"process":[77],"involves":[78],"four":[79],"key":[80],"stages:":[81],"molecule":[82],"generation,":[83],"stringent":[84],"sanitization":[85],"checks":[86],"for":[87],"molecular":[88],"validity,":[89],"fragrance":[90,122],"screening,":[92],"prediction":[95],"generated":[98],"molecules.":[99],"By":[100],"making":[101],"our":[102,117],"code":[103],"trained":[105],"models":[106],"publicly":[107],"accessible,":[108],"aim":[110],"facilitate":[112],"adoption":[115],"research":[118],"across":[119],"applications":[120],"in":[121],"discovery":[123],"olfactory":[125],"research.":[126]},"counts_by_year":[{"year":2025,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
