{"id":"https://openalex.org/W2952485402","doi":"https://doi.org/10.1145/3332186.3338101","title":"Towards Run Time Estimation of the Gaussian Chemistry Code for SEAGrid Science Gateway","display_name":"Towards Run Time Estimation of the Gaussian Chemistry Code for SEAGrid Science Gateway","publication_year":2019,"publication_date":"2019-07-28","ids":{"openalex":"https://openalex.org/W2952485402","doi":"https://doi.org/10.1145/3332186.3338101","mag":"2952485402"},"language":"en","primary_location":{"id":"doi:10.1145/3332186.3338101","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3332186.3338101","pdf_url":null,"source":{"id":"https://openalex.org/S4306524297","display_name":"Proceedings of the Practice and Experience in Advanced Research Computing on Rise of the Machines (learning)","issn_l":null,"issn":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the Practice and Experience in Advanced Research Computing on Rise of the Machines (learning)","raw_type":"proceedings-article"},"type":"preprint","indexed_in":["arxiv","crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/1906.04286","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5020381188","display_name":"Angel Beltre","orcid":"https://orcid.org/0000-0002-8584-1604"},"institutions":[{"id":"https://openalex.org/I123946342","display_name":"Binghamton University","ror":"https://ror.org/008rmbt77","country_code":"US","type":"education","lineage":["https://openalex.org/I123946342"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Angel Beltre","raw_affiliation_strings":["Department of Computer Science, Binghamton University SUNY, Binghamton, New York, U.S.A"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science, Binghamton University SUNY, Binghamton, New York, U.S.A","institution_ids":["https://openalex.org/I123946342"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000390935","display_name":"Shehtab Zaman","orcid":"https://orcid.org/0009-0004-9513-4729"},"institutions":[{"id":"https://openalex.org/I123946342","display_name":"Binghamton University","ror":"https://ror.org/008rmbt77","country_code":"US","type":"education","lineage":["https://openalex.org/I123946342"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Shehtab Zaman","raw_affiliation_strings":["Department of Computer Science, Binghamton University SUNY, Binghamton, New York, U.S.A"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science, Binghamton University SUNY, Binghamton, New York, U.S.A","institution_ids":["https://openalex.org/I123946342"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051862789","display_name":"Kenneth Chiu","orcid":"https://orcid.org/0000-0001-5643-1043"},"institutions":[{"id":"https://openalex.org/I123946342","display_name":"Binghamton University","ror":"https://ror.org/008rmbt77","country_code":"US","type":"education","lineage":["https://openalex.org/I123946342"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kenneth Chiu","raw_affiliation_strings":["Department of Computer Science, Binghamton University SUNY, Binghamton, New York, U.S.A"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science, Binghamton University SUNY, Binghamton, New York, U.S.A","institution_ids":["https://openalex.org/I123946342"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038263103","display_name":"Sudhakar Pamidighantam","orcid":"https://orcid.org/0000-0002-6247-7504"},"institutions":[{"id":"https://openalex.org/I4210119109","display_name":"Indiana University Bloomington","ror":"https://ror.org/02k40bc56","country_code":"US","type":"education","lineage":["https://openalex.org/I4210119109","https://openalex.org/I592451"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Sudhakar Pamidighantam","raw_affiliation_strings":["Science Gateways Research Center, Pervasive technology Institute and Department of Chemistry, Indiana University, Bloomington, Indiana, U.S.A"],"affiliations":[{"raw_affiliation_string":"Science Gateways Research Center, Pervasive technology Institute and Department of Chemistry, Indiana University, Bloomington, Indiana, U.S.A","institution_ids":["https://openalex.org/I4210119109"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012574340","display_name":"Xingye Qiao","orcid":"https://orcid.org/0000-0003-0937-9822"},"institutions":[{"id":"https://openalex.org/I123946342","display_name":"Binghamton University","ror":"https://ror.org/008rmbt77","country_code":"US","type":"education","lineage":["https://openalex.org/I123946342"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Xingye Qiao","raw_affiliation_strings":["Department of Mathematical Sciences, Binghamton University SUNY, Binghamton, New York, U.S.A"],"affiliations":[{"raw_affiliation_string":"Department of Mathematical Sciences, Binghamton University SUNY, Binghamton, New York, U.S.A","institution_ids":["https://openalex.org/I123946342"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5112335923","display_name":"Madhusudhan Govindaraju","orcid":null},"institutions":[{"id":"https://openalex.org/I123946342","display_name":"Binghamton University","ror":"https://ror.org/008rmbt77","country_code":"US","type":"education","lineage":["https://openalex.org/I123946342"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Madhusudhan Govindaraju","raw_affiliation_strings":["Department of Computer Science, Binghamton University SUNY, Binghamton, New York, U.S.A"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science, Binghamton University SUNY, Binghamton, New York, U.S.A","institution_ids":["https://openalex.org/I123946342"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5020381188"],"corresponding_institution_ids":["https://openalex.org/I123946342"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.07565409,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":96},"biblio":{"volume":null,"issue":null,"first_page":"1","last_page":"8"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11986","display_name":"Scientific Computing and Data Management","score":0.9965999722480774,"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":0.9965999722480774,"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/T10101","display_name":"Cloud Computing and Resource Management","score":0.992900013923645,"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/T10715","display_name":"Distributed and Parallel Computing Systems","score":0.9858999848365784,"subfield":{"id":"https://openalex.org/subfields/1705","display_name":"Computer Networks and Communications"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cyberinfrastructure","display_name":"Cyberinfrastructure","score":0.850782036781311},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.761420726776123},{"id":"https://openalex.org/keywords/workflow","display_name":"Workflow","score":0.6099487543106079},{"id":"https://openalex.org/keywords/turnaround-time","display_name":"Turnaround time","score":0.5425035357475281},{"id":"https://openalex.org/keywords/focus","display_name":"Focus (optics)","score":0.5316588878631592},{"id":"https://openalex.org/keywords/schedule","display_name":"Schedule","score":0.5147478580474854},{"id":"https://openalex.org/keywords/code","display_name":"Code (set theory)","score":0.4863317608833313},{"id":"https://openalex.org/keywords/gateway","display_name":"Gateway (web page)","score":0.4785355031490326},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.41301143169403076},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.28426408767700195},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.13183513283729553}],"concepts":[{"id":"https://openalex.org/C2776397876","wikidata":"https://www.wikidata.org/wiki/Q1450531","display_name":"Cyberinfrastructure","level":2,"score":0.850782036781311},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.761420726776123},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.6099487543106079},{"id":"https://openalex.org/C176553487","wikidata":"https://www.wikidata.org/wiki/Q7855819","display_name":"Turnaround time","level":2,"score":0.5425035357475281},{"id":"https://openalex.org/C192209626","wikidata":"https://www.wikidata.org/wiki/Q190909","display_name":"Focus (optics)","level":2,"score":0.5316588878631592},{"id":"https://openalex.org/C68387754","wikidata":"https://www.wikidata.org/wiki/Q7271585","display_name":"Schedule","level":2,"score":0.5147478580474854},{"id":"https://openalex.org/C2776760102","wikidata":"https://www.wikidata.org/wiki/Q5139990","display_name":"Code (set theory)","level":3,"score":0.4863317608833313},{"id":"https://openalex.org/C2777710495","wikidata":"https://www.wikidata.org/wiki/Q5527195","display_name":"Gateway (web page)","level":2,"score":0.4785355031490326},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.41301143169403076},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.28426408767700195},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.13183513283729553},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"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/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.0},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1145/3332186.3338101","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3332186.3338101","pdf_url":null,"source":{"id":"https://openalex.org/S4306524297","display_name":"Proceedings of the Practice and Experience in Advanced Research Computing on Rise of the Machines (learning)","issn_l":null,"issn":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the Practice and Experience in Advanced Research Computing on Rise of the Machines (learning)","raw_type":"proceedings-article"},{"id":"pmh:oai:arXiv.org:1906.04286","is_oa":true,"landing_page_url":"http://arxiv.org/abs/1906.04286","pdf_url":"https://arxiv.org/pdf/1906.04286","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"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":"text"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:1906.04286","is_oa":true,"landing_page_url":"http://arxiv.org/abs/1906.04286","pdf_url":"https://arxiv.org/pdf/1906.04286","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"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":"text"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/8","display_name":"Decent work and economic growth","score":0.5299999713897705}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":27,"referenced_works":["https://openalex.org/W152479496","https://openalex.org/W1504770578","https://openalex.org/W2009629183","https://openalex.org/W2033952216","https://openalex.org/W2059126714","https://openalex.org/W2071678527","https://openalex.org/W2083490158","https://openalex.org/W2083633045","https://openalex.org/W2093765535","https://openalex.org/W2150304332","https://openalex.org/W2155575073","https://openalex.org/W2157777898","https://openalex.org/W2166481425","https://openalex.org/W2180935464","https://openalex.org/W2402144811","https://openalex.org/W2859435694","https://openalex.org/W2887265586","https://openalex.org/W2891420100","https://openalex.org/W2903044638","https://openalex.org/W2946147248","https://openalex.org/W2951737737","https://openalex.org/W2997591727","https://openalex.org/W3099598967","https://openalex.org/W4255375128","https://openalex.org/W4285072894","https://openalex.org/W4285719527","https://openalex.org/W4288349818"],"related_works":["https://openalex.org/W273500195","https://openalex.org/W2043019925","https://openalex.org/W4236056781","https://openalex.org/W4399254454","https://openalex.org/W4293768956","https://openalex.org/W2773781927","https://openalex.org/W2184477657","https://openalex.org/W4361794984","https://openalex.org/W2792198850","https://openalex.org/W2613195858"],"abstract_inverted_index":{"Accurate":[0],"estimation":[1],"of":[2,6,12,31,52,122,148,158,166],"the":[3,49,74,83,119,138,151],"run":[4,55,75,101,120],"time":[5,56,76,121],"computational":[7,140],"codes":[8,64,104],"has":[9,112],"a":[10,95,145,156,164],"number":[11,157,165],"significant":[13,114],"advantages":[14],"for":[15,22],"scientific":[16,63],"computing.":[17],"It":[18],"is":[19,57,87],"required":[20],"information":[21],"optimal":[23],"resource":[24],"allocation,":[25],"improving":[26,48],"turnaround":[27],"times":[28],"and":[29,41,47,68,90,110,124,171],"utilization":[30],"science":[32,153],"gateways.":[33],"Furthermore,":[34],"it":[35],"allows":[36],"users":[37],"to":[38,62,73,100],"better":[39],"plan":[40],"schedule":[42],"their":[43],"research,":[44],"streamlining":[45],"workflows":[46],"overall":[50],"productivity":[51],"cyberinfrastructure.":[53],"Predicting":[54],"challenging,":[58],"however.":[59,131],"The":[60],"inputs":[61,99],"can":[65],"be":[66,78],"complex":[67],"high":[69],"dimensional.":[70],"Their":[71],"relationship":[72],"may":[77],"highly":[79],"non-linear,":[80],"and,":[81],"in":[82],"most":[84],"general":[85],"case":[86],"completely":[88],"arbitrary":[89],"thus":[91],"unpredictable":[92],"(i.e.,":[93],"simply":[94],"random":[96],"mapping":[97],"from":[98,150],"time).":[102],"Most":[103],"are":[105,128],"not":[106],"so":[107],"arbitrary,":[108],"however,":[109],"there":[111],"been":[113],"prior":[115],"research":[116],"on":[117,137],"predicting":[118],"applications":[123],"workloads.":[125],"Such":[126],"predictions":[127],"generally":[129],"application-specific,":[130],"In":[132],"this":[133],"paper,":[134],"we":[135],"focus":[136],"Gaussian":[139],"chemistry":[141],"code.":[142],"We":[143,161],"characterize":[144],"data":[146],"set":[147],"runs":[149],"SEAGrid":[152],"gateway":[154],"with":[155],"different":[159,167],"studies.":[160],"also":[162],"explore":[163],"potential":[168],"regression":[169],"methods":[170],"present":[172],"promising":[173],"future":[174],"directions.":[175]},"counts_by_year":[{"year":2025,"cited_by_count":2}],"updated_date":"2026-02-24T19:35:01.260952","created_date":"2025-10-10T00:00:00"}