{"id":"https://openalex.org/W3045093980","doi":"https://doi.org/10.1002/jcc.26376","title":"Predicting experimental electrophilicities from quantum and topological descriptors: A machine learning approach","display_name":"Predicting experimental electrophilicities from quantum and topological descriptors: A machine learning approach","publication_year":2020,"publication_date":"2020-07-21","ids":{"openalex":"https://openalex.org/W3045093980","doi":"https://doi.org/10.1002/jcc.26376","mag":"3045093980"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.26376","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.26376","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"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/A5106426547","display_name":"Guillaume Hoffmann","orcid":"https://orcid.org/0000-0003-1851-5451"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210152404","display_name":"Laboratoire COBRA","ror":"https://ror.org/04e8pda19","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4210128300","https://openalex.org/I4210152404","https://openalex.org/I62396329","https://openalex.org/I88814501"]},{"id":"https://openalex.org/I62396329","display_name":"Universit\u00e9 de Rouen Normandie","ror":"https://ror.org/03nhjew95","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I62396329"]},{"id":"https://openalex.org/I88814501","display_name":"Institut National des Sciences Appliqu\u00e9es Rouen Normandie","ror":"https://ror.org/020ws7586","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I88814501"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Guillaume Hoffmann","raw_affiliation_strings":["Normandy Univ., COBRA UMR 6014 &amp; FR 3038, Universit\u00e9 de Rouen, INSA Rouen, CNRS Mont St Aignan France"],"raw_orcid":"https://orcid.org/0000-0003-1851-5451","affiliations":[{"raw_affiliation_string":"Normandy Univ., COBRA UMR 6014 &amp; FR 3038, Universit\u00e9 de Rouen, INSA Rouen, CNRS Mont St Aignan France","institution_ids":["https://openalex.org/I62396329","https://openalex.org/I4210152404","https://openalex.org/I88814501","https://openalex.org/I1294671590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040784126","display_name":"Muhammet Balc\u0131lar","orcid":"https://orcid.org/0000-0003-1428-4297"},"institutions":[{"id":"https://openalex.org/I4210105918","display_name":"Normandie Universit\u00e9","ror":"https://ror.org/01k40cz91","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4210108118","display_name":"Laboratoire d'Informatique, du Traitement de l'Information et des Syst\u00e8mes","ror":"https://ror.org/01f1vfy95","country_code":"FR","type":"facility","lineage":["https://openalex.org/I141576021","https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4210108118","https://openalex.org/I62396329","https://openalex.org/I88814501"]},{"id":"https://openalex.org/I62396329","display_name":"Universit\u00e9 de Rouen Normandie","ror":"https://ror.org/03nhjew95","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I62396329"]},{"id":"https://openalex.org/I88814501","display_name":"Institut National des Sciences Appliqu\u00e9es Rouen Normandie","ror":"https://ror.org/020ws7586","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I88814501"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Muhammet Balcilar","raw_affiliation_strings":["Normandie Univ., UNIROUEN, UNIHAVRE, INSA Rouen, LITIS Rouen France","Normandie Univ., UNIROUEN, UNIHAVRE, INSA Rouen, LITIS, Rouen, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Normandie Univ., UNIROUEN, UNIHAVRE, INSA Rouen, LITIS Rouen France","institution_ids":["https://openalex.org/I62396329","https://openalex.org/I88814501","https://openalex.org/I4210105918"]},{"raw_affiliation_string":"Normandie Univ., UNIROUEN, UNIHAVRE, INSA Rouen, LITIS, Rouen, France","institution_ids":["https://openalex.org/I88814501","https://openalex.org/I4210108118","https://openalex.org/I62396329","https://openalex.org/I4210105918"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038664509","display_name":"Vincent Tognetti","orcid":"https://orcid.org/0000-0002-0292-3509"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210152404","display_name":"Laboratoire COBRA","ror":"https://ror.org/04e8pda19","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4210128300","https://openalex.org/I4210152404","https://openalex.org/I62396329","https://openalex.org/I88814501"]},{"id":"https://openalex.org/I62396329","display_name":"Universit\u00e9 de Rouen Normandie","ror":"https://ror.org/03nhjew95","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I62396329"]},{"id":"https://openalex.org/I88814501","display_name":"Institut National des Sciences Appliqu\u00e9es Rouen Normandie","ror":"https://ror.org/020ws7586","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I88814501"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Vincent Tognetti","raw_affiliation_strings":["Normandy Univ., COBRA UMR 6014 &amp; FR 3038, Universit\u00e9 de Rouen, INSA Rouen, CNRS Mont St Aignan France"],"raw_orcid":"https://orcid.org/0000-0002-0292-3509","affiliations":[{"raw_affiliation_string":"Normandy Univ., COBRA UMR 6014 &amp; FR 3038, Universit\u00e9 de Rouen, INSA Rouen, CNRS Mont St Aignan France","institution_ids":["https://openalex.org/I62396329","https://openalex.org/I4210152404","https://openalex.org/I88814501","https://openalex.org/I1294671590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012852063","display_name":"Pierre H\u00e9roux","orcid":"https://orcid.org/0000-0002-3509-2609"},"institutions":[{"id":"https://openalex.org/I4210105918","display_name":"Normandie Universit\u00e9","ror":"https://ror.org/01k40cz91","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4210108118","display_name":"Laboratoire d'Informatique, du Traitement de l'Information et des Syst\u00e8mes","ror":"https://ror.org/01f1vfy95","country_code":"FR","type":"facility","lineage":["https://openalex.org/I141576021","https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4210108118","https://openalex.org/I62396329","https://openalex.org/I88814501"]},{"id":"https://openalex.org/I62396329","display_name":"Universit\u00e9 de Rouen Normandie","ror":"https://ror.org/03nhjew95","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I62396329"]},{"id":"https://openalex.org/I88814501","display_name":"Institut National des Sciences Appliqu\u00e9es Rouen Normandie","ror":"https://ror.org/020ws7586","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I88814501"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Pierre H\u00e9roux","raw_affiliation_strings":["Normandie Univ., UNIROUEN, UNIHAVRE, INSA Rouen, LITIS Rouen France","Normandie Univ., UNIROUEN, UNIHAVRE, INSA Rouen, LITIS, Rouen, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Normandie Univ., UNIROUEN, UNIHAVRE, INSA Rouen, LITIS Rouen France","institution_ids":["https://openalex.org/I62396329","https://openalex.org/I88814501","https://openalex.org/I4210105918"]},{"raw_affiliation_string":"Normandie Univ., UNIROUEN, UNIHAVRE, INSA Rouen, LITIS, Rouen, France","institution_ids":["https://openalex.org/I88814501","https://openalex.org/I4210108118","https://openalex.org/I62396329","https://openalex.org/I4210105918"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016571081","display_name":"Beno\u00eet Ga\u00fcz\u00e8re","orcid":"https://orcid.org/0000-0001-9980-2641"},"institutions":[{"id":"https://openalex.org/I4210105918","display_name":"Normandie Universit\u00e9","ror":"https://ror.org/01k40cz91","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4210108118","display_name":"Laboratoire d'Informatique, du Traitement de l'Information et des Syst\u00e8mes","ror":"https://ror.org/01f1vfy95","country_code":"FR","type":"facility","lineage":["https://openalex.org/I141576021","https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4210108118","https://openalex.org/I62396329","https://openalex.org/I88814501"]},{"id":"https://openalex.org/I62396329","display_name":"Universit\u00e9 de Rouen Normandie","ror":"https://ror.org/03nhjew95","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I62396329"]},{"id":"https://openalex.org/I88814501","display_name":"Institut National des Sciences Appliqu\u00e9es Rouen Normandie","ror":"https://ror.org/020ws7586","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I88814501"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Beno\u00eet Ga\u00fcz\u00e8re","raw_affiliation_strings":["Normandie Univ., UNIROUEN, UNIHAVRE, INSA Rouen, LITIS Rouen France","Normandie Univ., UNIROUEN, UNIHAVRE, INSA Rouen, LITIS, Rouen, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Normandie Univ., UNIROUEN, UNIHAVRE, INSA Rouen, LITIS Rouen France","institution_ids":["https://openalex.org/I62396329","https://openalex.org/I88814501","https://openalex.org/I4210105918"]},{"raw_affiliation_string":"Normandie Univ., UNIROUEN, UNIHAVRE, INSA Rouen, LITIS, Rouen, France","institution_ids":["https://openalex.org/I88814501","https://openalex.org/I4210108118","https://openalex.org/I62396329","https://openalex.org/I4210105918"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063944469","display_name":"S\u00e9bastien Adam","orcid":"https://orcid.org/0000-0002-5259-5056"},"institutions":[{"id":"https://openalex.org/I4210105918","display_name":"Normandie Universit\u00e9","ror":"https://ror.org/01k40cz91","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918"]},{"id":"https://openalex.org/I4210108118","display_name":"Laboratoire d'Informatique, du Traitement de l'Information et des Syst\u00e8mes","ror":"https://ror.org/01f1vfy95","country_code":"FR","type":"facility","lineage":["https://openalex.org/I141576021","https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4210108118","https://openalex.org/I62396329","https://openalex.org/I88814501"]},{"id":"https://openalex.org/I62396329","display_name":"Universit\u00e9 de Rouen Normandie","ror":"https://ror.org/03nhjew95","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I62396329"]},{"id":"https://openalex.org/I88814501","display_name":"Institut National des Sciences Appliqu\u00e9es Rouen Normandie","ror":"https://ror.org/020ws7586","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I88814501"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"S\u00e9bastien Adam","raw_affiliation_strings":["Normandie Univ., UNIROUEN, UNIHAVRE, INSA Rouen, LITIS Rouen France","Normandie Univ., UNIROUEN, UNIHAVRE, INSA Rouen, LITIS, Rouen, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Normandie Univ., UNIROUEN, UNIHAVRE, INSA Rouen, LITIS Rouen France","institution_ids":["https://openalex.org/I62396329","https://openalex.org/I88814501","https://openalex.org/I4210105918"]},{"raw_affiliation_string":"Normandie Univ., UNIROUEN, UNIHAVRE, INSA Rouen, LITIS, Rouen, France","institution_ids":["https://openalex.org/I88814501","https://openalex.org/I4210108118","https://openalex.org/I62396329","https://openalex.org/I4210105918"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5106672524","display_name":"Laurent Joubert","orcid":"https://orcid.org/0000-0003-2649-112X"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210152404","display_name":"Laboratoire COBRA","ror":"https://ror.org/04e8pda19","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4210128300","https://openalex.org/I4210152404","https://openalex.org/I62396329","https://openalex.org/I88814501"]},{"id":"https://openalex.org/I62396329","display_name":"Universit\u00e9 de Rouen Normandie","ror":"https://ror.org/03nhjew95","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I62396329"]},{"id":"https://openalex.org/I88814501","display_name":"Institut National des Sciences Appliqu\u00e9es Rouen Normandie","ror":"https://ror.org/020ws7586","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I88814501"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Laurent Joubert","raw_affiliation_strings":["Normandy Univ., COBRA UMR 6014 &amp; FR 3038, Universit\u00e9 de Rouen, INSA Rouen, CNRS Mont St Aignan France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Normandy Univ., COBRA UMR 6014 &amp; FR 3038, Universit\u00e9 de Rouen, INSA Rouen, CNRS Mont St Aignan France","institution_ids":["https://openalex.org/I62396329","https://openalex.org/I4210152404","https://openalex.org/I88814501","https://openalex.org/I1294671590"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5016571081","https://openalex.org/A5038664509"],"corresponding_institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210105918","https://openalex.org/I4210108118","https://openalex.org/I4210152404","https://openalex.org/I62396329","https://openalex.org/I88814501"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":4.515,"has_fulltext":false,"cited_by_count":47,"citation_normalized_percentile":{"value":0.95584407,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":100},"biblio":{"volume":"41","issue":"24","first_page":"2124","last_page":"2136"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9950000047683716,"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/T13297","display_name":"History and advancements in chemistry","score":0.9830999970436096,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5669434070587158},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.5248006582260132},{"id":"https://openalex.org/keywords/decision-tree","display_name":"Decision tree","score":0.5195981860160828},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.5111477971076965},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.49869489669799805},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.48787927627563477},{"id":"https://openalex.org/keywords/graph-theory","display_name":"Graph theory","score":0.46422216296195984},{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.45161959528923035},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4485083520412445},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.43804675340652466},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.41630783677101135},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4020330309867859},{"id":"https://openalex.org/keywords/topology","display_name":"Topology (electrical circuits)","score":0.3858218193054199},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.37862780690193176},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3242834806442261},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2602761387825012},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.25774773955345154},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.19017207622528076},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1663331389427185}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5669434070587158},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.5248006582260132},{"id":"https://openalex.org/C84525736","wikidata":"https://www.wikidata.org/wiki/Q831366","display_name":"Decision tree","level":2,"score":0.5195981860160828},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5111477971076965},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.49869489669799805},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.48787927627563477},{"id":"https://openalex.org/C88230418","wikidata":"https://www.wikidata.org/wiki/Q131476","display_name":"Graph theory","level":2,"score":0.46422216296195984},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.45161959528923035},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4485083520412445},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.43804675340652466},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.41630783677101135},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4020330309867859},{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.3858218193054199},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.37862780690193176},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3242834806442261},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2602761387825012},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.25774773955345154},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.19017207622528076},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1663331389427185},{"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/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.26376","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.26376","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:HAL:hal-05281765v1","is_oa":false,"landing_page_url":"https://hal.science/hal-05281765","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Computational Chemistry, 2020, 41 (24), pp.2124-2136. &#x27E8;10.1002/jcc.26376&#x27E9;","raw_type":"Journal articles"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":88,"referenced_works":["https://openalex.org/W26527403","https://openalex.org/W257818699","https://openalex.org/W429766147","https://openalex.org/W1480376833","https://openalex.org/W1540155273","https://openalex.org/W1560724230","https://openalex.org/W1587362683","https://openalex.org/W1678356000","https://openalex.org/W1910333299","https://openalex.org/W1963787258","https://openalex.org/W1967976946","https://openalex.org/W1968511284","https://openalex.org/W1972333094","https://openalex.org/W1976466396","https://openalex.org/W1977295445","https://openalex.org/W1977474673","https://openalex.org/W1978607450","https://openalex.org/W1989601152","https://openalex.org/W1997151511","https://openalex.org/W2005877813","https://openalex.org/W2008708918","https://openalex.org/W2009458392","https://openalex.org/W2011529244","https://openalex.org/W2034089805","https://openalex.org/W2034270729","https://openalex.org/W2038756847","https://openalex.org/W2044202126","https://openalex.org/W2047788433","https://openalex.org/W2047871891","https://openalex.org/W2055134017","https://openalex.org/W2056038544","https://openalex.org/W2058413069","https://openalex.org/W2060429749","https://openalex.org/W2061861914","https://openalex.org/W2067784169","https://openalex.org/W2069644546","https://openalex.org/W2072537419","https://openalex.org/W2078291655","https://openalex.org/W2079812459","https://openalex.org/W2080596441","https://openalex.org/W2081301924","https://openalex.org/W2089468765","https://openalex.org/W2091692227","https://openalex.org/W2092086301","https://openalex.org/W2101234009","https://openalex.org/W2101958915","https://openalex.org/W2109809079","https://openalex.org/W2121402967","https://openalex.org/W2123519398","https://openalex.org/W2125093214","https://openalex.org/W2125148312","https://openalex.org/W2128332443","https://openalex.org/W2130597689","https://openalex.org/W2137262074","https://openalex.org/W2139298059","https://openalex.org/W2141705345","https://openalex.org/W2295598076","https://openalex.org/W2315471309","https://openalex.org/W2322902045","https://openalex.org/W2330324614","https://openalex.org/W2487770199","https://openalex.org/W2509639622","https://openalex.org/W2512329828","https://openalex.org/W2539415518","https://openalex.org/W2606665849","https://openalex.org/W2731581585","https://openalex.org/W2754447875","https://openalex.org/W2787070805","https://openalex.org/W2796977032","https://openalex.org/W2800589739","https://openalex.org/W2801741415","https://openalex.org/W2808476588","https://openalex.org/W2890289067","https://openalex.org/W2923339904","https://openalex.org/W2944809571","https://openalex.org/W2950930238","https://openalex.org/W2964321699","https://openalex.org/W3001317660","https://openalex.org/W3004164548","https://openalex.org/W3010488723","https://openalex.org/W3102476541","https://openalex.org/W3102536505","https://openalex.org/W3102693939","https://openalex.org/W3105330934","https://openalex.org/W4231649355","https://openalex.org/W4232001611","https://openalex.org/W4232359393","https://openalex.org/W4388166534"],"related_works":["https://openalex.org/W2090763504","https://openalex.org/W148178222","https://openalex.org/W1948992892","https://openalex.org/W2104657898","https://openalex.org/W1886884218","https://openalex.org/W1910826599","https://openalex.org/W1980100242","https://openalex.org/W2530420969","https://openalex.org/W4224922629","https://openalex.org/W3030876021"],"abstract_inverted_index":{"Abstract":[0],"In":[1],"this":[2,26],"paper,":[3],"we":[4],"assess":[5],"the":[6,40,72,94,100],"ability":[7],"of":[8,43,60,96,102],"various":[9],"machine":[10],"learning":[11],"methods,":[12],"either":[13],"linear":[14],"or":[15],"non\u2010linear,":[16],"to":[17,71],"efficiently":[18],"predict":[19],"Mayr's":[20],"experimental":[21],"scale":[22],"for":[23,56,99],"electrophilicity.":[24],"To":[25],"aim,":[27],"molecular":[28],"and":[29,38,77,85],"atomic":[30],"descriptors":[31],"rooted":[32],"in":[33,39,64,82],"conceptual":[34],"density":[35],"functional":[36],"theory":[37,42,53],"quantum":[41],"atoms\u2010in\u2010molecules":[44],"as":[45,47],"well":[46],"topological":[48],"features":[49],"defined":[50],"within":[51],"graph":[52],"were":[54,81],"evaluated":[55],"a":[57,89],"large":[58],"set":[59],"molecules":[61],"widely":[62],"used":[63],"organic":[65],"chemistry.":[66],"State\u2010of\u2010the\u2010art":[67],"regression":[68],"tools":[69],"belonging":[70],"support":[73],"vector":[74],"machines":[75],"family":[76],"decision":[78],"tree":[79],"models":[80],"particular":[83],"considered":[84],"implemented.":[86],"They":[87],"afforded":[88],"promising":[90],"predictive":[91],"model,":[92],"validating":[93],"use":[95],"such":[97],"methodologies":[98],"study":[101],"chemical":[103],"reactivity.":[104]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":15},{"year":2022,"cited_by_count":7},{"year":2021,"cited_by_count":8},{"year":2020,"cited_by_count":1}],"updated_date":"2026-05-07T13:39:58.223016","created_date":"2025-10-10T00:00:00"}
