{"id":"https://openalex.org/W4411022092","doi":"https://doi.org/10.1021/acs.jcim.5c01049","title":"Computational Material Science Has a Data Problem","display_name":"Computational Material Science Has a Data Problem","publication_year":2025,"publication_date":"2025-06-04","ids":{"openalex":"https://openalex.org/W4411022092","doi":"https://doi.org/10.1021/acs.jcim.5c01049","pmid":"https://pubmed.ncbi.nlm.nih.gov/40465420"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c01049","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01049","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/A5081512326","display_name":"Sherif Abdulkader Tawfik","orcid":"https://orcid.org/0000-0003-3592-1419"},"institutions":[{"id":"https://openalex.org/I149704539","display_name":"Deakin University","ror":"https://ror.org/02czsnj07","country_code":"AU","type":"education","lineage":["https://openalex.org/I149704539"]}],"countries":["AU"],"is_corresponding":true,"raw_author_name":"Sherif Abdulkader Tawfik","raw_affiliation_strings":["Applied Artificial Intelligence Institute","Deakin University"],"affiliations":[{"raw_affiliation_string":"Applied Artificial Intelligence Institute","institution_ids":[]},{"raw_affiliation_string":"Deakin University","institution_ids":["https://openalex.org/I149704539"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5081512326"],"corresponding_institution_ids":["https://openalex.org/I149704539"],"apc_list":null,"apc_paid":null,"fwci":1.0811,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.76152891,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":99},"biblio":{"volume":"65","issue":"12","first_page":"5823","last_page":"5826"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998999834060669,"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"}},"topics":[{"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/T13552","display_name":"Advanced Materials Characterization Techniques","score":0.9944000244140625,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"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/T12039","display_name":"Electron and X-Ray Spectroscopy Techniques","score":0.9595000147819519,"subfield":{"id":"https://openalex.org/subfields/2508","display_name":"Surfaces, Coatings and Films"},"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/computer-science","display_name":"Computer science","score":0.45787757635116577}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.45787757635116577}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000074266","descriptor_name":"Materials Science","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000074266","descriptor_name":"Materials Science","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000074266","descriptor_name":"Materials Science","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c01049","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01049","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:40465420","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40465420","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":[{"score":0.4099999964237213,"display_name":"Climate action","id":"https://metadata.un.org/sdg/13"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":18,"referenced_works":["https://openalex.org/W1981368803","https://openalex.org/W1992985800","https://openalex.org/W2117363206","https://openalex.org/W2616519837","https://openalex.org/W2767101995","https://openalex.org/W2801403847","https://openalex.org/W2902914368","https://openalex.org/W2962486982","https://openalex.org/W3023937119","https://openalex.org/W3039596418","https://openalex.org/W3082215798","https://openalex.org/W3100220443","https://openalex.org/W3105321997","https://openalex.org/W4288050273","https://openalex.org/W4308738655","https://openalex.org/W4310135808","https://openalex.org/W4389132751","https://openalex.org/W4396706898"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W4391913857","https://openalex.org/W2358668433","https://openalex.org/W4396701345","https://openalex.org/W2376932109","https://openalex.org/W2001405890","https://openalex.org/W4396696052"],"abstract_inverted_index":{"We":[0,77],"present":[1,55],"an":[2,46],"overdue":[3],"questioning":[4],"of":[5,65,114],"the":[6,21,24,28,32,37,54,58,66,85,91,97,107,112,115,118,122],"computational":[7],"material":[8],"science":[9],"data:":[10],"Is":[11],"it":[12],"suitable":[13],"for":[14,74],"training":[15],"machine":[16],"learning":[17],"models?":[18],"By":[19],"examining":[20],"energy":[22,34,99,113],"above":[23],"convex":[25],"hull":[26],"(<i>E</i><sub><i>h</i></sub>),":[27],"electronic":[29,87],"bandgap,":[30],"and":[31,95],"formation":[33,98],"data":[35,100],"in":[36,57,84,90,121],"Materials":[38,92],"Project":[39,93],"dataset,":[40],"we":[41],"find":[42],"that":[43,69,80,96,110],"<i>E</i><sub><i>h</i></sub>":[44],"is":[45],"unsteady":[47],"quantity,":[48],"as":[49],"are":[50,70,82],"DFT-computed":[51],"voltages,":[52],"because":[53],"materials":[56],"database":[59,94],"do":[60],"not":[61],"constitute":[62],"sufficient":[63],"representation":[64],"chemical":[67],"spaces":[68],"necessary":[71],"to":[72,105],"account":[73],"crystal":[75],"decomposition.":[76],"also":[78],"show":[79],"there":[81],"discrepancies":[83],"reported":[86],"bandgap":[88],"values":[89],"can":[101],"potentially":[102],"shift":[103],"due":[104],"changing":[106],"optimization":[108],"parameters":[109],"reduce":[111],"structure":[116],"below":[117],"value":[119],"deposited":[120],"database.":[123]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}
