{"id":"https://openalex.org/W3089025511","doi":"https://doi.org/10.1021/acs.jcim.0c00699","title":"Thermochemical Data Fusion Using Graph Representation Learning","display_name":"Thermochemical Data Fusion Using Graph Representation Learning","publication_year":2020,"publication_date":"2020-09-23","ids":{"openalex":"https://openalex.org/W3089025511","doi":"https://doi.org/10.1021/acs.jcim.0c00699","mag":"3089025511","pmid":"https://pubmed.ncbi.nlm.nih.gov/32966072"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c00699","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00699","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":true,"oa_status":"green","oa_url":"https://www.osti.gov/biblio/1768839","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5066847141","display_name":"Himaghna Bhattacharjee","orcid":"https://orcid.org/0000-0002-6598-3939"},"institutions":[{"id":"https://openalex.org/I4210138309","display_name":"Center for Innovation","ror":"https://ror.org/04c1v2b17","country_code":"US","type":"facility","lineage":["https://openalex.org/I1322918889","https://openalex.org/I2799886695","https://openalex.org/I4210089489","https://openalex.org/I4210138309"]},{"id":"https://openalex.org/I86501945","display_name":"University of Delaware","ror":"https://ror.org/01sbq1a82","country_code":"US","type":"education","lineage":["https://openalex.org/I86501945"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Himaghna Bhattacharjee","raw_affiliation_strings":["Catalysis Center for Energy Innovation and RAPID Manufacturing Institute, 221 Academy Street, Newark, Delaware 19716, United States","Department of Chemical and Biomolecular Engineering, University of Delaware, 150 Academy Street, Newark, Delaware 19716, United States"],"raw_orcid":"https://orcid.org/0000-0002-6598-3939","affiliations":[{"raw_affiliation_string":"Catalysis Center for Energy Innovation and RAPID Manufacturing Institute, 221 Academy Street, Newark, Delaware 19716, United States","institution_ids":["https://openalex.org/I4210138309"]},{"raw_affiliation_string":"Department of Chemical and Biomolecular Engineering, University of Delaware, 150 Academy Street, Newark, Delaware 19716, United States","institution_ids":["https://openalex.org/I86501945"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5066110304","display_name":"Dionisios G. Vlachos","orcid":"https://orcid.org/0000-0002-6795-8403"},"institutions":[{"id":"https://openalex.org/I4210138309","display_name":"Center for Innovation","ror":"https://ror.org/04c1v2b17","country_code":"US","type":"facility","lineage":["https://openalex.org/I1322918889","https://openalex.org/I2799886695","https://openalex.org/I4210089489","https://openalex.org/I4210138309"]},{"id":"https://openalex.org/I86501945","display_name":"University of Delaware","ror":"https://ror.org/01sbq1a82","country_code":"US","type":"education","lineage":["https://openalex.org/I86501945"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Dionisios G. Vlachos","raw_affiliation_strings":["Catalysis Center for Energy Innovation and RAPID Manufacturing Institute, 221 Academy Street, Newark, Delaware 19716, United States","Department of Chemical and Biomolecular Engineering, University of Delaware, 150 Academy Street, Newark, Delaware 19716, United States"],"raw_orcid":"https://orcid.org/0000-0002-6795-8403","affiliations":[{"raw_affiliation_string":"Catalysis Center for Energy Innovation and RAPID Manufacturing Institute, 221 Academy Street, Newark, Delaware 19716, United States","institution_ids":["https://openalex.org/I4210138309"]},{"raw_affiliation_string":"Department of Chemical and Biomolecular Engineering, University of Delaware, 150 Academy Street, Newark, Delaware 19716, United States","institution_ids":["https://openalex.org/I86501945"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5066110304"],"corresponding_institution_ids":["https://openalex.org/I4210138309","https://openalex.org/I86501945"],"apc_list":null,"apc_paid":null,"fwci":0.7328,"has_fulltext":false,"cited_by_count":12,"citation_normalized_percentile":{"value":0.66253618,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"60","issue":"10","first_page":"4673","last_page":"4683"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998000264167786,"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"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998000264167786,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9835000038146973,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6539023518562317},{"id":"https://openalex.org/keywords/outlier","display_name":"Outlier","score":0.6230671405792236},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.5247878432273865},{"id":"https://openalex.org/keywords/sensor-fusion","display_name":"Sensor fusion","score":0.4984316825866699},{"id":"https://openalex.org/keywords/computation","display_name":"Computation","score":0.49712565541267395},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.4638528823852539},{"id":"https://openalex.org/keywords/fusion","display_name":"Fusion","score":0.4371830224990845},{"id":"https://openalex.org/keywords/data-set","display_name":"Data set","score":0.4257315993309021},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.41095665097236633},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.40647539496421814},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.37265169620513916},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3612351417541504},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.2839450240135193}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6539023518562317},{"id":"https://openalex.org/C79337645","wikidata":"https://www.wikidata.org/wiki/Q779824","display_name":"Outlier","level":2,"score":0.6230671405792236},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.5247878432273865},{"id":"https://openalex.org/C33954974","wikidata":"https://www.wikidata.org/wiki/Q486494","display_name":"Sensor fusion","level":2,"score":0.4984316825866699},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.49712565541267395},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.4638528823852539},{"id":"https://openalex.org/C158525013","wikidata":"https://www.wikidata.org/wiki/Q2593739","display_name":"Fusion","level":2,"score":0.4371830224990845},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.4257315993309021},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.41095665097236633},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.40647539496421814},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.37265169620513916},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3612351417541504},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.2839450240135193},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","level":1,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D002384","descriptor_name":"Catalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002384","descriptor_name":"Catalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002384","descriptor_name":"Catalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.0c00699","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00699","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:32966072","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32966072","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},{"id":"pmh:oai:osti.gov:1768839","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1768839","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"pmh:oai:osti.gov:1768839","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1768839","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G3238628598","display_name":null,"funder_award_id":"DE-EE0007888-9.5","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"}],"funders":[{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":58,"referenced_works":["https://openalex.org/W1522264804","https://openalex.org/W1531674615","https://openalex.org/W1614843501","https://openalex.org/W1800437104","https://openalex.org/W1971044734","https://openalex.org/W1972291235","https://openalex.org/W1972777769","https://openalex.org/W1973836541","https://openalex.org/W1991629012","https://openalex.org/W1994372519","https://openalex.org/W1998260904","https://openalex.org/W2008897144","https://openalex.org/W2011301426","https://openalex.org/W2027226851","https://openalex.org/W2031596719","https://openalex.org/W2035912401","https://openalex.org/W2059835590","https://openalex.org/W2060745946","https://openalex.org/W2061056394","https://openalex.org/W2080635178","https://openalex.org/W2089960242","https://openalex.org/W2091515885","https://openalex.org/W2092193054","https://openalex.org/W2092939357","https://openalex.org/W2101234009","https://openalex.org/W2104489082","https://openalex.org/W2108759471","https://openalex.org/W2109555487","https://openalex.org/W2114704115","https://openalex.org/W2124397153","https://openalex.org/W2132022337","https://openalex.org/W2135046866","https://openalex.org/W2148284063","https://openalex.org/W2157190232","https://openalex.org/W2159562645","https://openalex.org/W2161444669","https://openalex.org/W2230728100","https://openalex.org/W2328928309","https://openalex.org/W2563751252","https://openalex.org/W2567896191","https://openalex.org/W2586938721","https://openalex.org/W2615620571","https://openalex.org/W2624679515","https://openalex.org/W2657631929","https://openalex.org/W2734154781","https://openalex.org/W2780173879","https://openalex.org/W2793372905","https://openalex.org/W2901203181","https://openalex.org/W2911383965","https://openalex.org/W2913155913","https://openalex.org/W2951642668","https://openalex.org/W2961429249","https://openalex.org/W2977976293","https://openalex.org/W3003486042","https://openalex.org/W3099784937","https://openalex.org/W3101744125","https://openalex.org/W3193713069","https://openalex.org/W4252222576"],"related_works":["https://openalex.org/W2132659060","https://openalex.org/W2031992971","https://openalex.org/W3214791684","https://openalex.org/W2353265673","https://openalex.org/W2031175860","https://openalex.org/W2152662039","https://openalex.org/W4390662392","https://openalex.org/W71955863","https://openalex.org/W2359185137","https://openalex.org/W2610918223"],"abstract_inverted_index":{"Large":[0],"databases":[1,14],"are":[2,80,94,97],"required":[3],"for":[4,75,87,149],"\"Big":[5],"Data\"":[6],"applications":[7],"in":[8],"catalysis":[9],"and":[10,24,96,144],"materials":[11],"science.":[12],"Thermochemical":[13],"can":[15,122],"be":[16,56],"created":[17],"by":[18,25],"combining":[19],"data":[20,28,105],"from":[21,112],"various":[22,47],"sources":[23],"correcting":[26],"low-fidelity":[27],"sets":[29],"to":[30,55,58,82],"higher":[31,129],"accuracy":[32,135],"with":[33,99,133],"minimal":[34],"computation.":[35],"To":[36],"achieve":[37],"this":[38,66],"\"data":[39],"fusion\",":[40],"thermochemical":[41,125],"quantities":[42,126],"of":[43,49,63,107,116,131,136],"interest,":[44],"calculated":[45],"at":[46,127],"levels":[48,62],"density":[50],"functional":[51],"theory":[52,132],"(DFT),":[53],"need":[54],"mapped":[57],"the":[59,113],"same,":[60],"high":[61],"theory.":[64],"In":[65],"work,":[67],"a":[68,84,104,128,146],"graph":[69],"theoretical,":[70],"statistical":[71],"framework":[72],"is":[73,141],"proposed":[74],"such":[76],"tasks.":[77],"Subgraph":[78],"frequencies":[79],"shown":[81],"provide":[83],"natural":[85],"representation":[86],"learning":[88],"these":[89,120],"fusion":[90],"maps.":[91],"The":[92,139],"maps":[93],"linear":[95],"learnt":[98],"automated":[100],"descriptor":[101],"selection.":[102],"Using":[103],"set":[106],"as":[108,110],"few":[109],"\u223c1%":[111],"QM9":[114],"database":[115],"133":[117],"885":[118],"molecules,":[119],"models":[121],"predict":[123],"multiple":[124],"level":[130],"an":[134],"1":[137],"kcal/mol.":[138],"method":[140],"explainable,":[142],"generalizable,":[143],"provides":[145],"diagnostic":[147],"tool":[148],"outlier":[150],"identification.":[151]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
