{"id":"https://openalex.org/W7204766645","doi":"https://doi.org/10.26434/chemrxiv.15008076/v1","title":"Workflow design as a research variable in computational materials discovery","display_name":"Workflow design as a research variable in computational materials discovery","publication_year":2026,"publication_date":"2026-08-31","ids":{"openalex":"https://openalex.org/W7204766645","doi":"https://doi.org/10.26434/chemrxiv.15008076/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15008076/v1","doi":"https://doi.org/10.26434/chemrxiv.15008076/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008076/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008076/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008076/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5018605846","display_name":"Jihan Kim","orcid":"https://orcid.org/0000-0002-3844-8789","observed_orcids":["https://orcid.org/0000-0002-3844-8789"]},"institutions":[{"id":"https://openalex.org/I157485424","display_name":"Korea Advanced Institute of Science and Technology","ror":"https://ror.org/05apxxy63","country_code":"KR","type":"education","lineage":["https://openalex.org/I157485424"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Jihan Kim","raw_affiliation_strings":["Department of Chemical and Biomolecular Engineering","KAIST"],"raw_orcid":"https://orcid.org/0000-0002-3844-8789","affiliations":[{"raw_affiliation_string":"Department of Chemical and Biomolecular Engineering","institution_ids":[]},{"raw_affiliation_string":"KAIST","institution_ids":["https://openalex.org/I157485424"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5018605846"],"corresponding_institution_ids":["https://openalex.org/I157485424"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9887999892234802,"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":0.9887999892234802,"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/T11986","display_name":"Scientific Computing and Data Management","score":0.009100000374019146,"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/T13904","display_name":"Artificial Intelligence Applications","score":0.0003000000142492354,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/computational-materials-discovery","display_name":"computational materials discovery","score":0.7929999828338623},{"id":"https://openalex.org/keywords/agentic-ai","display_name":"agentic AI","score":0.8730000257492065},{"id":"https://openalex.org/keywords/human-agent-collaboration","display_name":"human-agent collaboration","score":0.6439999938011169},{"id":"https://openalex.org/keywords/laboratory-organization","display_name":"laboratory organization","score":0.699999988079071},{"id":"https://openalex.org/keywords/verification-overhead","display_name":"verification overhead","score":0.5149999856948853}],"concepts":[{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.7979000210762024},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7182000279426575},{"id":"https://openalex.org/C43214815","wikidata":"https://www.wikidata.org/wiki/Q7310987","display_name":"Reliability (semiconductor)","level":3,"score":0.5934000015258789},{"id":"https://openalex.org/C2780451532","wikidata":"https://www.wikidata.org/wiki/Q759676","display_name":"Task (project management)","level":2,"score":0.5622000098228455},{"id":"https://openalex.org/C199521495","wikidata":"https://www.wikidata.org/wiki/Q181487","display_name":"Audit","level":2,"score":0.5317999720573425},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.42980000376701355},{"id":"https://openalex.org/C182365436","wikidata":"https://www.wikidata.org/wiki/Q50701","display_name":"Variable (mathematics)","level":2,"score":0.4296000003814697},{"id":"https://openalex.org/C13662910","wikidata":"https://www.wikidata.org/wiki/Q193139","display_name":"Trajectory","level":2,"score":0.37130001187324524},{"id":"https://openalex.org/C539667460","wikidata":"https://www.wikidata.org/wiki/Q2414942","display_name":"Management science","level":1,"score":0.3368000090122223},{"id":"https://openalex.org/C157764524","wikidata":"https://www.wikidata.org/wiki/Q1383412","display_name":"Throughput","level":3,"score":0.33309999108314514},{"id":"https://openalex.org/C120314980","wikidata":"https://www.wikidata.org/wiki/Q180634","display_name":"Distributed computing","level":1,"score":0.33079999685287476},{"id":"https://openalex.org/C115903868","wikidata":"https://www.wikidata.org/wiki/Q80993","display_name":"Software engineering","level":1,"score":0.30250000953674316},{"id":"https://openalex.org/C2780233690","wikidata":"https://www.wikidata.org/wiki/Q535347","display_name":"Transparency (behavior)","level":2,"score":0.3009999990463257},{"id":"https://openalex.org/C2778464652","wikidata":"https://www.wikidata.org/wiki/Q309849","display_name":"Open research","level":2,"score":0.2890999913215637},{"id":"https://openalex.org/C66024118","wikidata":"https://www.wikidata.org/wiki/Q1122506","display_name":"Computational model","level":2,"score":0.2879999876022339},{"id":"https://openalex.org/C2779227376","wikidata":"https://www.wikidata.org/wiki/Q6505497","display_name":"Layer (electronics)","level":2,"score":0.2872999906539917},{"id":"https://openalex.org/C28901747","wikidata":"https://www.wikidata.org/wiki/Q177571","display_name":"Decision theory","level":2,"score":0.2727999985218048},{"id":"https://openalex.org/C56739046","wikidata":"https://www.wikidata.org/wiki/Q192060","display_name":"Knowledge management","level":1,"score":0.26600000262260437},{"id":"https://openalex.org/C71745522","wikidata":"https://www.wikidata.org/wiki/Q2476929","display_name":"Confidentiality","level":2,"score":0.26460000872612},{"id":"https://openalex.org/C26517878","wikidata":"https://www.wikidata.org/wiki/Q228039","display_name":"Key (lock)","level":2,"score":0.2574000060558319},{"id":"https://openalex.org/C93518851","wikidata":"https://www.wikidata.org/wiki/Q180160","display_name":"Metadata","level":2,"score":0.2513999938964844}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15008076/v1","doi":"https://doi.org/10.26434/chemrxiv.15008076/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008076/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008076/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15008076/v1","doi":"https://doi.org/10.26434/chemrxiv.15008076/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008076/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008076/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7204766645.pdf","grobid_xml":"https://content.openalex.org/works/W7204766645.grobid-xml"},"referenced_works_count":4,"referenced_works":["https://openalex.org/W4416098293","https://openalex.org/W4416437085","https://openalex.org/W7117142397","https://openalex.org/W7131078049"],"related_works":["https://openalex.org/W7208704601","https://openalex.org/W7125904047","https://openalex.org/W7169861758","https://openalex.org/W7216505180","https://openalex.org/W7214888528","https://openalex.org/W7211912231","https://openalex.org/W7212177019","https://openalex.org/W7127510601","https://openalex.org/W7203703153","https://openalex.org/W7162284716"],"abstract_inverted_index":{"For":[0],"decades,":[1],"much":[2],"of":[3,30,65],"computational":[4],"materials":[5],"discovery":[6],"has":[7],"relied":[8],"on":[9],"campaign":[10],"architectures":[11],"whose":[12],"high-level":[13],"decision":[14,82],"policies":[15],"were":[16],"written":[17],"in":[18],"advance":[19],"by":[20],"human":[21],"researchers.":[22],"Agentic":[23],"AI":[24],"changes":[25],"this":[26,59],"arrangement":[27],"because":[28],"choices":[29],"method,":[31],"system,":[32],"and":[33,100,108,121,126,143],"next":[34],"step":[35],"can":[36,44],"increasingly":[37],"be":[38,85,95,106],"made":[39],"at":[40],"runtime.":[41],"The":[42,68],"workflow":[43],"therefore":[45],"become":[46],"a":[47,53,62,98,122,152],"deliberative":[48],"trajectory":[49,125],"rather":[50],"than":[51],"only":[52,74],"pre-authored":[54],"graph.":[55],"I":[56,110,129,149],"argue":[57],"that":[58,137],"shift":[60],"creates":[61],"new":[63],"layer":[64],"research":[66,103,158],"design.":[67],"central":[69],"questions":[70],"are":[71],"no":[72],"longer":[73],"how":[75,87,92,101],"capable":[76],"scientific":[77],"agents":[78,93],"are,":[79],"but":[80],"which":[81],"rights":[83],"should":[84,90,94,105],"delegated,":[86],"frequently":[88],"humans":[89],"intervene,":[91],"distributed":[96],"within":[97],"laboratory,":[99],"stochastic":[102],"trajectories":[104],"audited":[107],"reproduced.":[109],"develop":[111],"the":[112,132],"engagement-cadence":[113],"trade-off,":[114],"laboratory":[115],"organization":[116],"as":[117],"an":[118],"experimental":[119],"variable,":[120],"distinction":[123],"between":[124],"conclusion":[127],"reproducibility.":[128],"also":[130],"address":[131],"strongest":[133],"practical":[134],"objection,":[135],"namely":[136],"reliability":[138],"degrades":[139],"with":[140,151],"task":[141],"horizon":[142],"verification":[144],"may":[145],"erase":[146],"throughput":[147],"gains.":[148],"close":[150],"measurement":[153],"agenda":[154],"for":[155],"studying":[156],"human-agent":[157],"systems":[159],"empirically.":[160]},"counts_by_year":[],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2026-09-01T00:00:00"}