{"id":"https://openalex.org/W4400043897","doi":"https://doi.org/10.1021/acs.jcim.4c00057","title":"Classifying and Predicting the Thermal Expansion Properties of Metal\u2013Organic Frameworks: A Data-Driven Approach","display_name":"Classifying and Predicting the Thermal Expansion Properties of Metal\u2013Organic Frameworks: A Data-Driven Approach","publication_year":2024,"publication_date":"2024-06-26","ids":{"openalex":"https://openalex.org/W4400043897","doi":"https://doi.org/10.1021/acs.jcim.4c00057","pmid":"https://pubmed.ncbi.nlm.nih.gov/38920337"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c00057","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00057","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/A5021421021","display_name":"Yifei Yue","orcid":"https://orcid.org/0000-0003-0259-022X"},"institutions":[{"id":"https://openalex.org/I165932596","display_name":"National University of Singapore","ror":"https://ror.org/01tgyzw49","country_code":"SG","type":"education","lineage":["https://openalex.org/I165932596"]}],"countries":["SG"],"is_corresponding":false,"raw_author_name":"Yifei Yue","raw_affiliation_strings":["Department of Chemical and Biomolecular Engineering, National University of Singapore, 117576 Singapore","Integrative Sciences and Engineering Programme, National University of Singapore, 119077 Singapore"],"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biomolecular Engineering, National University of Singapore, 117576 Singapore","institution_ids":["https://openalex.org/I165932596"]},{"raw_affiliation_string":"Integrative Sciences and Engineering Programme, National University of Singapore, 119077 Singapore","institution_ids":["https://openalex.org/I165932596"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074975611","display_name":"Saad Aldin Mohamed","orcid":"https://orcid.org/0000-0002-7420-4490"},"institutions":[{"id":"https://openalex.org/I165932596","display_name":"National University of Singapore","ror":"https://ror.org/01tgyzw49","country_code":"SG","type":"education","lineage":["https://openalex.org/I165932596"]}],"countries":["SG"],"is_corresponding":false,"raw_author_name":"Saad Aldin Mohamed","raw_affiliation_strings":["Department of Chemical and Biomolecular Engineering, National University of Singapore, 117576 Singapore"],"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biomolecular Engineering, National University of Singapore, 117576 Singapore","institution_ids":["https://openalex.org/I165932596"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5072476367","display_name":"Jianwen Jiang","orcid":"https://orcid.org/0000-0003-1310-9024"},"institutions":[{"id":"https://openalex.org/I165932596","display_name":"National University of Singapore","ror":"https://ror.org/01tgyzw49","country_code":"SG","type":"education","lineage":["https://openalex.org/I165932596"]}],"countries":["SG"],"is_corresponding":true,"raw_author_name":"Jianwen Jiang","raw_affiliation_strings":["Department of Chemical and Biomolecular Engineering, National University of Singapore, 117576 Singapore","Integrative Sciences and Engineering Programme, National University of Singapore, 119077 Singapore"],"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biomolecular Engineering, National University of Singapore, 117576 Singapore","institution_ids":["https://openalex.org/I165932596"]},{"raw_affiliation_string":"Integrative Sciences and Engineering Programme, National University of Singapore, 119077 Singapore","institution_ids":["https://openalex.org/I165932596"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5072476367"],"corresponding_institution_ids":["https://openalex.org/I165932596"],"apc_list":null,"apc_paid":null,"fwci":1.3558,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.78521788,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"64","issue":"13","first_page":"4966","last_page":"4979"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10096","display_name":"Metal-Organic Frameworks: Synthesis and Applications","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10096","display_name":"Metal-Organic Frameworks: Synthesis and Applications","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998999834060669,"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"}},{"id":"https://openalex.org/T12613","display_name":"X-ray Diffraction in Crystallography","score":0.9991999864578247,"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/thermal-expansion","display_name":"Thermal expansion","score":0.8687231540679932},{"id":"https://openalex.org/keywords/thermal","display_name":"Thermal","score":0.579282820224762},{"id":"https://openalex.org/keywords/variety","display_name":"Variety (cybernetics)","score":0.5781811475753784},{"id":"https://openalex.org/keywords/metal-organic-framework","display_name":"Metal-organic framework","score":0.5618596076965332},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.5083808302879333},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4990565776824951},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3935166001319885},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.18120473623275757},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.17625775933265686},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.14960435032844543},{"id":"https://openalex.org/keywords/composite-material","display_name":"Composite material","score":0.09940114617347717},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.09340158104896545},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.09224975109100342}],"concepts":[{"id":"https://openalex.org/C47463417","wikidata":"https://www.wikidata.org/wiki/Q6583695","display_name":"Thermal expansion","level":2,"score":0.8687231540679932},{"id":"https://openalex.org/C204530211","wikidata":"https://www.wikidata.org/wiki/Q752823","display_name":"Thermal","level":2,"score":0.579282820224762},{"id":"https://openalex.org/C136197465","wikidata":"https://www.wikidata.org/wiki/Q1729295","display_name":"Variety (cybernetics)","level":2,"score":0.5781811475753784},{"id":"https://openalex.org/C179366358","wikidata":"https://www.wikidata.org/wiki/Q909212","display_name":"Metal-organic framework","level":3,"score":0.5618596076965332},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5083808302879333},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4990565776824951},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3935166001319885},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.18120473623275757},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.17625775933265686},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.14960435032844543},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.09940114617347717},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.09340158104896545},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.09224975109100342},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000073396","descriptor_name":"Metal-Organic Frameworks","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000073396","descriptor_name":"Metal-Organic Frameworks","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000073396","descriptor_name":"Metal-Organic Frameworks","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013696","descriptor_name":"Temperature","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013696","descriptor_name":"Temperature","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013696","descriptor_name":"Temperature","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.4c00057","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00057","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:38920337","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38920337","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/G6119976426","display_name":null,"funder_award_id":"LCERFI01-0015 U2102d2004","funder_id":"https://openalex.org/F4320320696","funder_display_name":"Agency for Science, Technology and Research"},{"id":"https://openalex.org/G7094462513","display_name":null,"funder_award_id":"NRF-CRP26-2021RS-0002","funder_id":"https://openalex.org/F4320320709","funder_display_name":"National Research Foundation Singapore"},{"id":"https://openalex.org/G744716345","display_name":null,"funder_award_id":"LCERFI01-0033 U2102d2006","funder_id":"https://openalex.org/F4320320696","funder_display_name":"Agency for Science, Technology and Research"}],"funders":[{"id":"https://openalex.org/F4320320696","display_name":"Agency for Science, Technology and Research","ror":"https://ror.org/036wvzt09"},{"id":"https://openalex.org/F4320320698","display_name":"National University of Singapore","ror":"https://ror.org/01tgyzw49"},{"id":"https://openalex.org/F4320320709","display_name":"National Research Foundation Singapore","ror":"https://ror.org/03cpyc314"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":65,"referenced_works":["https://openalex.org/W2022085591","https://openalex.org/W2023424537","https://openalex.org/W2030971064","https://openalex.org/W2034316482","https://openalex.org/W2035609907","https://openalex.org/W2053225929","https://openalex.org/W2053294416","https://openalex.org/W2053504432","https://openalex.org/W2061396943","https://openalex.org/W2064807125","https://openalex.org/W2070289318","https://openalex.org/W2070291882","https://openalex.org/W2086458974","https://openalex.org/W2100716186","https://openalex.org/W2125853940","https://openalex.org/W2151697120","https://openalex.org/W2169678694","https://openalex.org/W2324662232","https://openalex.org/W2328906361","https://openalex.org/W2535961213","https://openalex.org/W2561383859","https://openalex.org/W2568779867","https://openalex.org/W2612690371","https://openalex.org/W2749580687","https://openalex.org/W2766856748","https://openalex.org/W2888453876","https://openalex.org/W2888564728","https://openalex.org/W2945288028","https://openalex.org/W2945335943","https://openalex.org/W2962957294","https://openalex.org/W2973153050","https://openalex.org/W2983028326","https://openalex.org/W2992843173","https://openalex.org/W2999615587","https://openalex.org/W3000754666","https://openalex.org/W3015912868","https://openalex.org/W3042306553","https://openalex.org/W3047876708","https://openalex.org/W3048908832","https://openalex.org/W3048980730","https://openalex.org/W3102096994","https://openalex.org/W3125930879","https://openalex.org/W3133637578","https://openalex.org/W3150535350","https://openalex.org/W3158463686","https://openalex.org/W3163360581","https://openalex.org/W3165666724","https://openalex.org/W3201073812","https://openalex.org/W3205578373","https://openalex.org/W4205777517","https://openalex.org/W4214930373","https://openalex.org/W4226083966","https://openalex.org/W4283071924","https://openalex.org/W4305016511","https://openalex.org/W4312012207","https://openalex.org/W4317565709","https://openalex.org/W4318262876","https://openalex.org/W4323841101","https://openalex.org/W4324032752","https://openalex.org/W4376454488","https://openalex.org/W4377100073","https://openalex.org/W4379985709","https://openalex.org/W4388280900","https://openalex.org/W4389627746","https://openalex.org/W4391051343"],"related_works":["https://openalex.org/W1765087222","https://openalex.org/W1975100110","https://openalex.org/W2031092452","https://openalex.org/W3158021141","https://openalex.org/W1983141745","https://openalex.org/W2170968765","https://openalex.org/W210446445","https://openalex.org/W2081085647","https://openalex.org/W2048810412","https://openalex.org/W2080352785"],"abstract_inverted_index":{"Metal-organic":[0],"frameworks":[1],"(MOFs)":[2],"are":[3,29,111],"versatile":[4],"materials":[5],"for":[6,45,163],"a":[7,34,115,146],"wide":[8],"variety":[9],"of":[10,20,36,49,140],"potential":[11],"applications.":[12],"Tunable":[13],"thermal":[14,46,68,75,119,131,169],"expansion":[15,47,69,76,132,170],"properties":[16,48],"promote":[17],"the":[18,41,94,138],"application":[19],"MOFs":[21,52,128,166],"in":[22,33,127],"thermally":[23],"sensitive":[24],"composite":[25],"materials;":[26],"however,":[27],"they":[28],"currently":[30],"available":[31],"only":[32,144],"handful":[35],"structures.":[37],"Herein,":[38],"we":[39,122],"report":[40],"first":[42,139],"data":[43,148],"set":[44,149],"33,131":[50],"diverse":[51],"generated":[53],"from":[54],"molecular":[55],"simulations":[56],"and":[57,71,90,108],"subsequently":[58],"develop":[59],"machine":[60],"learning":[61],"(ML)":[62],"models":[63],"to":[64,113,150],"(1)":[65],"classify":[66],"different":[67,98],"behaviors":[70],"(2)":[72],"predict":[73],"volumetric":[74],"coefficients":[77],"(\u03b1<sub>V</sub>).":[78],"The":[79],"random":[80],"forest":[81],"model":[82],"trained":[83],"on":[84,102,118,154],"hybrid":[85],"descriptors":[86],"combining":[87],"geometric,":[88],"chemical,":[89],"topological":[91,109],"features":[92],"exhibits":[93],"best":[95],"performance":[96],"among":[97],"ML":[99],"models.":[100],"Based":[101],"feature":[103],"importance":[104],"analysis,":[105],"linker":[106],"chemistry":[107],"arrangement":[110],"revealed":[112],"have":[114],"dominant":[116],"impact":[117],"expansion.":[120],"Furthermore,":[121],"identify":[123],"common":[124],"building":[125],"blocks":[126],"with":[129,167],"exceptional":[130],"properties.":[133,171],"This":[134],"data-driven":[135],"study":[136],"is":[137],"its":[141],"kind,":[142],"not":[143],"constructing":[145],"useful":[147],"facilitate":[151],"future":[152],"studies":[153],"this":[155],"important":[156],"topic":[157],"but":[158],"also":[159],"providing":[160],"design":[161],"guidelines":[162],"advancing":[164],"new":[165],"desired":[168]},"counts_by_year":[{"year":2025,"cited_by_count":8}],"updated_date":"2025-12-22T23:10:17.713674","created_date":"2025-10-10T00:00:00"}
