{"id":"https://openalex.org/W4289139663","doi":"https://doi.org/10.25080/majora-212e5952-021","title":"Wailord: Parsers and Reproducibility for Quantum Chemistry","display_name":"Wailord: Parsers and Reproducibility for Quantum Chemistry","publication_year":2022,"publication_date":"2022-01-01","ids":{"openalex":"https://openalex.org/W4289139663","doi":"https://doi.org/10.25080/majora-212e5952-021"},"language":"en","primary_location":{"id":"doi:10.25080/majora-212e5952-021","is_oa":true,"landing_page_url":"https://doi.org/10.25080/majora-212e5952-021","pdf_url":"http://conference.scipy.org/proceedings/scipy2022/pdfs/rohit_goswami_wailord.pdf","source":{"id":"https://openalex.org/S4220651651","display_name":"Proceedings of the Python in Science Conferences","issn_l":"2575-9752","issn":["2575-9752"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the Python in Science Conference","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref","datacite"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"http://conference.scipy.org/proceedings/scipy2022/pdfs/rohit_goswami_wailord.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5030838786","display_name":"Rohit Goswami","orcid":"https://orcid.org/0000-0002-2393-8056"},"institutions":[{"id":"https://openalex.org/I165368041","display_name":"University of Iceland","ror":"https://ror.org/01db6h964","country_code":"IS","type":"education","lineage":["https://openalex.org/I165368041"]},{"id":"https://openalex.org/I4210098317","display_name":"Quansight (United States)","ror":"https://ror.org/00zeq0353","country_code":"US","type":"company","lineage":["https://openalex.org/I4210098317"]}],"countries":["IS","US"],"is_corresponding":true,"raw_author_name":"Rohit Goswami","raw_affiliation_strings":["Science Institute, University of Iceland  Quansight Austin, TX, USA","Science Institute, University of Iceland \u00a7 Quansight Austin, TX, USA"],"raw_orcid":"https://orcid.org/0000-0002-2393-8056","affiliations":[{"raw_affiliation_string":"Science Institute, University of Iceland  Quansight Austin, TX, USA","institution_ids":["https://openalex.org/I4210098317"]},{"raw_affiliation_string":"Science Institute, University of Iceland \u00a7 Quansight Austin, TX, USA","institution_ids":["https://openalex.org/I165368041","https://openalex.org/I4210098317"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5030838786"],"corresponding_institution_ids":["https://openalex.org/I165368041","https://openalex.org/I4210098317"],"apc_list":null,"apc_paid":null,"fwci":2.322,"has_fulltext":true,"cited_by_count":5,"citation_normalized_percentile":{"value":0.92284813,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":96},"biblio":{"volume":null,"issue":null,"first_page":"226","last_page":"230"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11986","display_name":"Scientific Computing and Data Management","score":0.9973999857902527,"subfield":{"id":"https://openalex.org/subfields/1802","display_name":"Information Systems and Management"},"field":{"id":"https://openalex.org/fields/18","display_name":"Decision Sciences"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}},"topics":[{"id":"https://openalex.org/T11986","display_name":"Scientific Computing and Data Management","score":0.9973999857902527,"subfield":{"id":"https://openalex.org/subfields/1802","display_name":"Information Systems and Management"},"field":{"id":"https://openalex.org/fields/18","display_name":"Decision Sciences"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}},{"id":"https://openalex.org/T11937","display_name":"Research Data Management Practices","score":0.9301999807357788,"subfield":{"id":"https://openalex.org/subfields/1710","display_name":"Information Systems"},"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":0.9229999780654907,"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/computer-science","display_name":"Computer science","score":0.8168152570724487},{"id":"https://openalex.org/keywords/python","display_name":"Python (programming language)","score":0.6854465007781982},{"id":"https://openalex.org/keywords/suite","display_name":"Suite","score":0.5942047834396362},{"id":"https://openalex.org/keywords/granularity","display_name":"Granularity","score":0.5064116716384888},{"id":"https://openalex.org/keywords/parsing","display_name":"Parsing","score":0.4650019407272339},{"id":"https://openalex.org/keywords/hierarchy","display_name":"Hierarchy","score":0.44837650656700134},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.43045851588249207},{"id":"https://openalex.org/keywords/abstraction","display_name":"Abstraction","score":0.41567462682724},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.38081249594688416},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.31478506326675415}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.8168152570724487},{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.6854465007781982},{"id":"https://openalex.org/C79581498","wikidata":"https://www.wikidata.org/wiki/Q1367530","display_name":"Suite","level":2,"score":0.5942047834396362},{"id":"https://openalex.org/C177774035","wikidata":"https://www.wikidata.org/wiki/Q1246948","display_name":"Granularity","level":2,"score":0.5064116716384888},{"id":"https://openalex.org/C186644900","wikidata":"https://www.wikidata.org/wiki/Q194152","display_name":"Parsing","level":2,"score":0.4650019407272339},{"id":"https://openalex.org/C31170391","wikidata":"https://www.wikidata.org/wiki/Q188619","display_name":"Hierarchy","level":2,"score":0.44837650656700134},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.43045851588249207},{"id":"https://openalex.org/C124304363","wikidata":"https://www.wikidata.org/wiki/Q673661","display_name":"Abstraction","level":2,"score":0.41567462682724},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.38081249594688416},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.31478506326675415},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C34447519","wikidata":"https://www.wikidata.org/wiki/Q179522","display_name":"Market economy","level":1,"score":0.0},{"id":"https://openalex.org/C166957645","wikidata":"https://www.wikidata.org/wiki/Q23498","display_name":"Archaeology","level":1,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C95457728","wikidata":"https://www.wikidata.org/wiki/Q309","display_name":"History","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":3,"locations":[{"id":"doi:10.25080/majora-212e5952-021","is_oa":true,"landing_page_url":"https://doi.org/10.25080/majora-212e5952-021","pdf_url":"http://conference.scipy.org/proceedings/scipy2022/pdfs/rohit_goswami_wailord.pdf","source":{"id":"https://openalex.org/S4220651651","display_name":"Proceedings of the Python in Science Conferences","issn_l":"2575-9752","issn":["2575-9752"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the Python in Science Conference","raw_type":"proceedings-article"},{"id":"pmh:oai:zenodo.org:7325038","is_oa":true,"landing_page_url":"https://zenodo.org/record/7325038","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/conferencePoster"},{"id":"doi:10.5281/zenodo.7325038","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.7325038","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.25080/majora-212e5952-021","is_oa":true,"landing_page_url":"https://doi.org/10.25080/majora-212e5952-021","pdf_url":"http://conference.scipy.org/proceedings/scipy2022/pdfs/rohit_goswami_wailord.pdf","source":{"id":"https://openalex.org/S4220651651","display_name":"Proceedings of the Python in Science Conferences","issn_l":"2575-9752","issn":["2575-9752"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the Python in Science Conference","raw_type":"proceedings-article"},"sustainable_development_goals":[{"display_name":"Quality Education","id":"https://metadata.un.org/sdg/4","score":0.4099999964237213}],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4289139663.pdf","grobid_xml":"https://content.openalex.org/works/W4289139663.grobid-xml"},"referenced_works_count":32,"referenced_works":["https://openalex.org/W562504","https://openalex.org/W1952152691","https://openalex.org/W1984152548","https://openalex.org/W1988054515","https://openalex.org/W2008985174","https://openalex.org/W2026444402","https://openalex.org/W2036318837","https://openalex.org/W2067718414","https://openalex.org/W2078750907","https://openalex.org/W2082751146","https://openalex.org/W2106824077","https://openalex.org/W2109479745","https://openalex.org/W2110114082","https://openalex.org/W2121817924","https://openalex.org/W2337496963","https://openalex.org/W2346349384","https://openalex.org/W2601081289","https://openalex.org/W2793729526","https://openalex.org/W2889819643","https://openalex.org/W2949582403","https://openalex.org/W2976213714","https://openalex.org/W2980272550","https://openalex.org/W2984234582","https://openalex.org/W2990427812","https://openalex.org/W2994007361","https://openalex.org/W3010488723","https://openalex.org/W3046236723","https://openalex.org/W3084164197","https://openalex.org/W3126732720","https://openalex.org/W3208967712","https://openalex.org/W3216485895","https://openalex.org/W4287777105"],"related_works":["https://openalex.org/W2931688134","https://openalex.org/W2377919138","https://openalex.org/W2378857091","https://openalex.org/W4256502920","https://openalex.org/W103652678","https://openalex.org/W2999756192","https://openalex.org/W4226090359","https://openalex.org/W4231704780","https://openalex.org/W4382701072","https://openalex.org/W2011624601"],"abstract_inverted_index":{"Data":[0],"driven":[1],"advances":[2],"dominate":[3],"the":[4,15,26,41,44,69,80,92],"applied":[5],"sciences":[6],"landscape,":[7],"with":[8,76,106],"quantum":[9],"chemistry":[10],"being":[11],"no":[12],"exception":[13],"to":[14,67,94],"rule.":[16],"Dataset":[17],"biases":[18],"and":[19,30,73,88,97,109,124,140],"human":[20],"error":[21],"are":[22],"key":[23],"bottlenecks":[24],"in":[25,47,54,127],"development":[27],"of":[28,43,129,136],"reproducible":[29,55],"generalized":[31],"insights.":[32,148],"At":[33],"a":[34,63,77,130],"computational":[35,74],"level,":[36],"we":[37,59,141],"demonstrate":[38,142],"how":[39,143],"changing":[40],"granularity":[42],"abstractions":[45],"employed":[46],"data":[48],"generation":[49,126],"from":[50],"simulations":[51],"can":[52],"aid":[53],"work.":[56],"In":[57],"particular,":[58],"introduce":[60],"wailord":[61,101],"(https://wailord.xyz),":[62],"free-and-open-source":[64],"python":[65],"library":[66],"shorten":[68],"gap":[70],"between":[71],"data-analysis":[72],"chemistry,":[75],"focus":[78],"on":[79,121],"ORCA":[81,116],"suite":[82],"binaries.":[83],"A":[84],"two":[85],"level":[86],"hierarchy":[87],"exhaustive":[89],"unit-testing":[90],"ensure":[91],"ability":[93],"reproducibly":[95],"describe":[96],"analyze":[98],"\"computational":[99],"experiments\".":[100],"offers":[102],"both":[103],"input":[104,125],"generation,":[105],"enhanced":[107],"analysis,":[108,112],"raw":[110],"output":[111,123],"for":[113],"traditionally":[114],"executed":[115],"runs.":[117],"The":[118],"design":[119],"focuses":[120],"treating":[122],"terms":[128],"mini":[131],"domain":[132],"specific":[133],"language":[134],"instead":[135],"more":[137],"imperative":[138],"approaches,":[139],"this":[144],"abstraction":[145],"facilitates":[146],"chemical":[147]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
