{"id":"https://openalex.org/W2025841199","doi":"https://doi.org/10.1021/ci960134p","title":"A Comparison of Neural Networks versus Quantum Mechanics for Inorganic Systems","display_name":"A Comparison of Neural Networks versus Quantum Mechanics for Inorganic Systems","publication_year":1997,"publication_date":"1997-09-01","ids":{"openalex":"https://openalex.org/W2025841199","doi":"https://doi.org/10.1021/ci960134p","mag":"2025841199"},"language":"en","primary_location":{"id":"doi:10.1021/ci960134p","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci960134p","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","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/A5030200062","display_name":"Thomas R. Cundari","orcid":"https://orcid.org/0000-0003-1822-6473"},"institutions":[{"id":"https://openalex.org/I94658018","display_name":"University of Memphis","ror":"https://ror.org/01cq23130","country_code":"US","type":"education","lineage":["https://openalex.org/I94658018"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Thomas R. Cundari","raw_affiliation_strings":["Department of Chemistry, University of Memphis, Memphis, Tennessee 38152-6060"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Memphis, Memphis, Tennessee 38152-6060","institution_ids":["https://openalex.org/I94658018"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5112576782","display_name":"Eddie W. Moody","orcid":null},"institutions":[{"id":"https://openalex.org/I94658018","display_name":"University of Memphis","ror":"https://ror.org/01cq23130","country_code":"US","type":"education","lineage":["https://openalex.org/I94658018"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Eddie W. Moody","raw_affiliation_strings":["Department of Chemistry, University of Memphis, Memphis, Tennessee 38152-6060"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Memphis, Memphis, Tennessee 38152-6060","institution_ids":["https://openalex.org/I94658018"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I94658018"],"apc_list":null,"apc_paid":null,"fwci":1.602,"has_fulltext":false,"cited_by_count":10,"citation_normalized_percentile":{"value":0.82175664,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"37","issue":"5","first_page":"871","last_page":"875"},"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9991000294685364,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.9987000226974487,"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/artificial-neural-network","display_name":"Artificial neural network","score":0.7137570977210999},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.6075935959815979},{"id":"https://openalex.org/keywords/bond-dissociation-energy","display_name":"Bond-dissociation energy","score":0.5675565004348755},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.5273340940475464},{"id":"https://openalex.org/keywords/dissociation","display_name":"Dissociation (chemistry)","score":0.5097984671592712},{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.5053554177284241},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4713651239871979},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.4128655791282654},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.37584829330444336},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.35729044675827026},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.29808396100997925},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.29119184613227844},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2894735038280487},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.27666571736335754},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.269616961479187},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.16803234815597534}],"concepts":[{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.7137570977210999},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.6075935959815979},{"id":"https://openalex.org/C62396407","wikidata":"https://www.wikidata.org/wiki/Q863696","display_name":"Bond-dissociation energy","level":3,"score":0.5675565004348755},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5273340940475464},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.5097984671592712},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.5053554177284241},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4713651239871979},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.4128655791282654},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.37584829330444336},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.35729044675827026},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.29808396100997925},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.29119184613227844},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2894735038280487},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.27666571736335754},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.269616961479187},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.16803234815597534},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","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":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci960134p","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci960134p","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"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":14,"referenced_works":["https://openalex.org/W1970148666","https://openalex.org/W1978424892","https://openalex.org/W1993461592","https://openalex.org/W1994325879","https://openalex.org/W2022950330","https://openalex.org/W2048522468","https://openalex.org/W2109779438","https://openalex.org/W2129831132","https://openalex.org/W2151399017","https://openalex.org/W2172060632","https://openalex.org/W2893634251","https://openalex.org/W2942723430","https://openalex.org/W4366445347","https://openalex.org/W4403459291"],"related_works":["https://openalex.org/W1993760827","https://openalex.org/W2582753012","https://openalex.org/W3136335663","https://openalex.org/W2326628786","https://openalex.org/W2741336069","https://openalex.org/W2080716554","https://openalex.org/W2040396888","https://openalex.org/W2806528080","https://openalex.org/W147541790","https://openalex.org/W2350063513"],"abstract_inverted_index":{"This":[0],"paper":[1],"reports":[2],"what":[3],"is,":[4],"to":[5,77,95,101],"our":[6],"knowledge,":[7],"the":[8,20,85,91],"first":[9],"direct":[10],"comparison":[11],"of":[12,22,84],"neural":[13,73,86],"networks":[14,74],"with":[15],"quantum":[16,79],"mechanical":[17,80],"techniques":[18],"for":[19,25],"prediction":[21],"molecular":[23,29,66],"properties":[24,30,56,67,104],"inorganic":[26],"systems.":[27],"The":[28,82],"investigated":[31],"include":[32],"prototypical":[33],"structural":[34],"(equilibrium":[35,50],"bond":[36],"length,":[37],"r":[38],"e":[39,46,54],"),":[40,47],"energetic":[41],"(bond":[42],"dissociation":[43],"energy,":[44],"D":[45],"and":[48],"vibrational":[49],"stretching":[51],"frequency,":[52],"\u03bd":[53],")":[55],"used":[57,94],"in":[58],"evaluating":[59],"new":[60],"materials.":[61],"In":[62],"general,":[63],"all":[64],"three":[65],"are":[68],"predicted":[69],"more":[70],"accurately":[71],"using":[72],"as":[75],"compared":[76],"correlated":[78],"calculations.":[81],"superiority":[83],"network":[87],"approach":[88],"applies":[89],"whether":[90],"simulation":[92],"is":[93],"predict":[96,102],"a":[97],"single":[98],"property":[99],"or":[100],"several":[103],"simultaneously.":[105]},"counts_by_year":[],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}
