{"id":"https://openalex.org/W4410431803","doi":"https://doi.org/10.1021/acs.jcim.5c00676","title":"Property-Oriented Reverse Design of Hydrocarbon Fuels Based on c-infoGAN","display_name":"Property-Oriented Reverse Design of Hydrocarbon Fuels Based on c-infoGAN","publication_year":2025,"publication_date":"2025-05-16","ids":{"openalex":"https://openalex.org/W4410431803","doi":"https://doi.org/10.1021/acs.jcim.5c00676","pmid":"https://pubmed.ncbi.nlm.nih.gov/40377912"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c00676","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00676","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/A5016556182","display_name":"Ruichen Liu","orcid":"https://orcid.org/0000-0002-1631-9652"},"institutions":[{"id":"https://openalex.org/I162868743","display_name":"Tianjin University","ror":"https://ror.org/012tb2g32","country_code":"CN","type":"education","lineage":["https://openalex.org/I162868743"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ruichen Liu","raw_affiliation_strings":["Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology","Tianjin University"],"affiliations":[{"raw_affiliation_string":"Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology","institution_ids":[]},{"raw_affiliation_string":"Tianjin University","institution_ids":["https://openalex.org/I162868743"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100764854","display_name":"Huiying Wang","orcid":"https://orcid.org/0000-0002-9798-4258"},"institutions":[{"id":"https://openalex.org/I162868743","display_name":"Tianjin University","ror":"https://ror.org/012tb2g32","country_code":"CN","type":"education","lineage":["https://openalex.org/I162868743"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Huiying Wang","raw_affiliation_strings":["Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology","Tianjin University"],"affiliations":[{"raw_affiliation_string":"Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology","institution_ids":[]},{"raw_affiliation_string":"Tianjin University","institution_ids":["https://openalex.org/I162868743"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101575551","display_name":"Tianren Zhang","orcid":"https://orcid.org/0009-0001-6721-0171"},"institutions":[{"id":"https://openalex.org/I162868743","display_name":"Tianjin University","ror":"https://ror.org/012tb2g32","country_code":"CN","type":"education","lineage":["https://openalex.org/I162868743"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Tianren Zhang","raw_affiliation_strings":["Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology","Tianjin University"],"affiliations":[{"raw_affiliation_string":"Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology","institution_ids":[]},{"raw_affiliation_string":"Tianjin University","institution_ids":["https://openalex.org/I162868743"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018069202","display_name":"Guozhu Liu","orcid":"https://orcid.org/0000-0003-2193-5289"},"institutions":[{"id":"https://openalex.org/I4210151209","display_name":"Collaborative Innovation Center of Chemical Science and Engineering Tianjin","ror":"https://ror.org/0225a5s12","country_code":"CN","type":"facility","lineage":["https://openalex.org/I162868743","https://openalex.org/I205237279","https://openalex.org/I4210151209"]},{"id":"https://openalex.org/I162868743","display_name":"Tianjin University","ror":"https://ror.org/012tb2g32","country_code":"CN","type":"education","lineage":["https://openalex.org/I162868743"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Guozhu Liu","raw_affiliation_strings":["Collaborative Innovation Center of Chemical Science and Engineering (Tianjin)","Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology","Tianjin University"],"affiliations":[{"raw_affiliation_string":"Collaborative Innovation Center of Chemical Science and Engineering (Tianjin)","institution_ids":["https://openalex.org/I4210151209"]},{"raw_affiliation_string":"Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology","institution_ids":[]},{"raw_affiliation_string":"Tianjin University","institution_ids":["https://openalex.org/I162868743"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100336135","display_name":"Li Wang","orcid":"https://orcid.org/0000-0002-9615-1879"},"institutions":[{"id":"https://openalex.org/I162868743","display_name":"Tianjin University","ror":"https://ror.org/012tb2g32","country_code":"CN","type":"education","lineage":["https://openalex.org/I162868743"]},{"id":"https://openalex.org/I4210151209","display_name":"Collaborative Innovation Center of Chemical Science and Engineering Tianjin","ror":"https://ror.org/0225a5s12","country_code":"CN","type":"facility","lineage":["https://openalex.org/I162868743","https://openalex.org/I205237279","https://openalex.org/I4210151209"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Li Wang","raw_affiliation_strings":["Collaborative Innovation Center of Chemical Science and Engineering (Tianjin)","Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology","Tianjin University"],"affiliations":[{"raw_affiliation_string":"Collaborative Innovation Center of Chemical Science and Engineering (Tianjin)","institution_ids":["https://openalex.org/I4210151209"]},{"raw_affiliation_string":"Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology","institution_ids":[]},{"raw_affiliation_string":"Tianjin University","institution_ids":["https://openalex.org/I162868743"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110991153","display_name":"Zhang Xiangwen","orcid":null},"institutions":[{"id":"https://openalex.org/I4210151209","display_name":"Collaborative Innovation Center of Chemical Science and Engineering Tianjin","ror":"https://ror.org/0225a5s12","country_code":"CN","type":"facility","lineage":["https://openalex.org/I162868743","https://openalex.org/I205237279","https://openalex.org/I4210151209"]},{"id":"https://openalex.org/I162868743","display_name":"Tianjin University","ror":"https://ror.org/012tb2g32","country_code":"CN","type":"education","lineage":["https://openalex.org/I162868743"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiangwen Zhang","raw_affiliation_strings":["Collaborative Innovation Center of Chemical Science and Engineering (Tianjin)","Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology","Tianjin University"],"affiliations":[{"raw_affiliation_string":"Collaborative Innovation Center of Chemical Science and Engineering (Tianjin)","institution_ids":["https://openalex.org/I4210151209"]},{"raw_affiliation_string":"Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology","institution_ids":[]},{"raw_affiliation_string":"Tianjin University","institution_ids":["https://openalex.org/I162868743"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101700777","display_name":"Guozhu Li","orcid":"https://orcid.org/0000-0003-1329-0548"},"institutions":[{"id":"https://openalex.org/I4210151209","display_name":"Collaborative Innovation Center of Chemical Science and Engineering Tianjin","ror":"https://ror.org/0225a5s12","country_code":"CN","type":"facility","lineage":["https://openalex.org/I162868743","https://openalex.org/I205237279","https://openalex.org/I4210151209"]},{"id":"https://openalex.org/I162868743","display_name":"Tianjin University","ror":"https://ror.org/012tb2g32","country_code":"CN","type":"education","lineage":["https://openalex.org/I162868743"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Guozhu Li","raw_affiliation_strings":["Collaborative Innovation Center of Chemical Science and Engineering (Tianjin)","Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology","Tianjin University"],"affiliations":[{"raw_affiliation_string":"Collaborative Innovation Center of Chemical Science and Engineering (Tianjin)","institution_ids":["https://openalex.org/I4210151209"]},{"raw_affiliation_string":"Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology","institution_ids":[]},{"raw_affiliation_string":"Tianjin University","institution_ids":["https://openalex.org/I162868743"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5101700777"],"corresponding_institution_ids":["https://openalex.org/I162868743","https://openalex.org/I4210151209"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.13506143,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"65","issue":"11","first_page":"5469","last_page":"5480"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12567","display_name":"Heat transfer and supercritical fluids","score":0.9631999731063843,"subfield":{"id":"https://openalex.org/subfields/2206","display_name":"Computational Mechanics"},"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/T12567","display_name":"Heat transfer and supercritical fluids","score":0.9631999731063843,"subfield":{"id":"https://openalex.org/subfields/2206","display_name":"Computational Mechanics"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9523000121116638,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/hydrocarbon","display_name":"Hydrocarbon","score":0.6533029675483704},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.6244171857833862},{"id":"https://openalex.org/keywords/process-engineering","display_name":"Process engineering","score":0.3970595598220825},{"id":"https://openalex.org/keywords/environmental-science","display_name":"Environmental science","score":0.3682481646537781},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.35800689458847046},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.35192617774009705},{"id":"https://openalex.org/keywords/biochemical-engineering","display_name":"Biochemical engineering","score":0.3407893776893616},{"id":"https://openalex.org/keywords/waste-management","display_name":"Waste management","score":0.32290932536125183},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.2127213478088379},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.1966502070426941}],"concepts":[{"id":"https://openalex.org/C2777207669","wikidata":"https://www.wikidata.org/wiki/Q43648","display_name":"Hydrocarbon","level":2,"score":0.6533029675483704},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.6244171857833862},{"id":"https://openalex.org/C21880701","wikidata":"https://www.wikidata.org/wiki/Q2144042","display_name":"Process engineering","level":1,"score":0.3970595598220825},{"id":"https://openalex.org/C39432304","wikidata":"https://www.wikidata.org/wiki/Q188847","display_name":"Environmental science","level":0,"score":0.3682481646537781},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.35800689458847046},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.35192617774009705},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.3407893776893616},{"id":"https://openalex.org/C548081761","wikidata":"https://www.wikidata.org/wiki/Q180388","display_name":"Waste management","level":1,"score":0.32290932536125183},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.2127213478088379},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.1966502070426941},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D005648","descriptor_name":"Fuel Oils","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D005648","descriptor_name":"Fuel Oils","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006838","descriptor_name":"Hydrocarbons","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006838","descriptor_name":"Hydrocarbons","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006838","descriptor_name":"Hydrocarbons","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c00676","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00676","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:40377912","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40377912","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":[],"awards":[{"id":"https://openalex.org/G1469261514","display_name":null,"funder_award_id":"22178248","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6501119935","display_name":null,"funder_award_id":"U2341278","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G8166674909","display_name":null,"funder_award_id":"2023YFlB4103000","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320335777","display_name":"National Key Research and Development Program of China","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":31,"referenced_works":["https://openalex.org/W1498160041","https://openalex.org/W1972295548","https://openalex.org/W1980937943","https://openalex.org/W1981021420","https://openalex.org/W1985794062","https://openalex.org/W2003949305","https://openalex.org/W2070619689","https://openalex.org/W2081936482","https://openalex.org/W2117270385","https://openalex.org/W2121571028","https://openalex.org/W2132525235","https://openalex.org/W2150697053","https://openalex.org/W2153693853","https://openalex.org/W2519619519","https://openalex.org/W2529996553","https://openalex.org/W2778051509","https://openalex.org/W2891365537","https://openalex.org/W2948020893","https://openalex.org/W3014614371","https://openalex.org/W3045294587","https://openalex.org/W3103462966","https://openalex.org/W3104644561","https://openalex.org/W3152566237","https://openalex.org/W3155128670","https://openalex.org/W3184249456","https://openalex.org/W3185401674","https://openalex.org/W3199991298","https://openalex.org/W4210298300","https://openalex.org/W4210499471","https://openalex.org/W4221125724","https://openalex.org/W4405444578"],"related_works":["https://openalex.org/W2022438866","https://openalex.org/W2077612554","https://openalex.org/W2059336754","https://openalex.org/W2048520395","https://openalex.org/W2014391258","https://openalex.org/W1989549558","https://openalex.org/W2351031941","https://openalex.org/W2139868683","https://openalex.org/W2383179493","https://openalex.org/W2367023471"],"abstract_inverted_index":{"Fuel":[0],"design":[1,31,59,190,201],"is":[2,37,42,63,132],"usually":[3],"\"forward\":":[4],"candidate":[5,89],"molecular":[6],"structures":[7],"are":[8,15,82,96],"designed":[9],"first,":[10],"and":[11,80,84,109,139,158,171,184],"then":[12],"their":[13],"properties":[14,36,95,173],"predicted":[16],"for":[17,86,199],"screening.":[18],"Owing":[19],"to":[20,46,206],"the":[21,47,52,67,106,112,147,178,188,200,208],"large":[22,159],"latent":[23,125],"space":[24,126],"of":[25,51,60,72,105,111,127,149,177,192,202,211],"organic":[26],"molecules":[27,91,165],"(10<sup>60</sup>":[28],"order),":[29],"reverse":[30,58],"by":[32,122,130,136],"giving":[33],"target":[34,93,148],"fuel":[35,90,94,164],"urgently":[38],"needed.":[39],"However,":[40],"it":[41],"hardly":[43],"realized":[44,64],"due":[45],"unknown":[48],"complex":[49],"rule":[50],"structure-property":[53],"relationship.":[54],"In":[55],"this":[56,143],"work,":[57],"hydrocarbon":[61,73,118,204],"fuels":[62,128,180,205],"based":[65],"on":[66],"conditional":[68],"generative":[69,77],"adversarial":[70],"network":[71],"molecules.":[74,114],"Two":[75],"deep":[76],"models,":[78],"c-GAN":[79],"c-infoGAN,":[81],"established":[83],"trained":[85],"generating":[87],"new":[88,163,197,203],"when":[92],"input.":[97],"c-infoGAN":[98,131],"exhibited":[99],"superior":[100],"generation":[101],"ability":[102,191],"in":[103,142],"terms":[104],"validity,":[107],"uniqueness,":[108],"novelty":[110],"as-generated":[113],"JP-10,":[115],"a":[116],"classical":[117],"fuel,":[119],"was":[120,181],"rediscovered":[121],"c-infoGAN.":[123,193],"The":[124],"constructed":[129],"ordered,":[133],"as":[134],"proved":[135],"linear":[137,140],"interpolation":[138],"algebra":[141],"high-dimensional":[144],"space.":[145],"Given":[146],"high":[150,155,169],"density,":[151],"low":[152],"freezing":[153],"point,":[154],"heating":[156],"value,":[157],"specific":[160],"impulse,":[161],"27":[162],"with":[166],"novel":[167],"structures,":[168],"diversity,":[170],"expecting":[172],"were":[174],"designed.":[175],"One":[176],"as-designed":[179],"experimentally":[182],"synthesized":[183],"tested,":[185],"which":[186],"verifies":[187],"robust":[189],"This":[194],"work":[195],"opens":[196],"avenues":[198],"meet":[207],"strict":[209],"requirements":[210],"next-generation":[212],"engines.":[213]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
