{"id":"https://openalex.org/W7163410365","doi":"https://doi.org/10.48550/arxiv.2606.02618","title":"Closed-Loop Molecular Design with Calibrated Deference","display_name":"Closed-Loop Molecular Design with Calibrated Deference","publication_year":2026,"publication_date":"2026-05-27","ids":{"openalex":"https://openalex.org/W7163410365","doi":"https://doi.org/10.48550/arxiv.2606.02618"},"language":null,"primary_location":{"id":"doi:10.48550/arxiv.2606.02618","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2606.02618","pdf_url":null,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"},"type":"preprint","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.48550/arxiv.2606.02618","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5137724126","display_name":"Newman Cheng","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Cheng, Newman","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5137776388","display_name":"Gordon Broadbent","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Broadbent, Gordon","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5117832902","display_name":"Jason Dong","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Dong, Jason","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052215169","display_name":"S.M. Ali Hussaini","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Hussaini, Syed Mohammed Ali","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058982844","display_name":"Farman Ullah","orcid":"https://orcid.org/0000-0001-5945-5948"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ullah, Farman","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5137781545","display_name":"Morris Sharp","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Sharp, Morris","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5137789835","display_name":"Gabrielle Barnes","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Barnes, Gabrielle","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5137777511","display_name":"Nanlin Guo","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Guo, Nanlin","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111160404","display_name":"Deyu Zou","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Zou, Deyu","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024493389","display_name":"Karin Strau\u00df","orcid":"https://orcid.org/0000-0002-8327-5477"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Strauss, Karin","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5137741299","display_name":"William Chappell","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Chappell, William","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5137764001","display_name":"David G. Kwabi","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Kwabi, David G.","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019778282","display_name":"Bichlien H. Nguyen","orcid":"https://orcid.org/0000-0001-5870-4914"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Nguyen, Bichlien H.","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5030590027","display_name":"Jake A. Smith","orcid":"https://orcid.org/0000-0003-0412-1312"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Smith, Jake A.","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"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/T11690","display_name":"Advanced battery technologies research","score":0.8661999702453613,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11690","display_name":"Advanced battery technologies research","score":0.8661999702453613,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic 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/T11948","display_name":"Machine Learning in Materials Science","score":0.0210999995470047,"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/T10030","display_name":"Electrocatalysts for Energy Conversion","score":0.01940000057220459,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/general-partnership","display_name":"General partnership","score":0.5116999745368958},{"id":"https://openalex.org/keywords/phosphonate","display_name":"Phosphonate","score":0.4683000147342682},{"id":"https://openalex.org/keywords/deference","display_name":"Deference","score":0.4602000117301941},{"id":"https://openalex.org/keywords/interpretation","display_name":"Interpretation (philosophy)","score":0.42010000348091125},{"id":"https://openalex.org/keywords/redox","display_name":"Redox","score":0.38850000500679016},{"id":"https://openalex.org/keywords/characterization","display_name":"Characterization (materials science)","score":0.3783999979496002},{"id":"https://openalex.org/keywords/rational-design","display_name":"Rational design","score":0.3379000127315521},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.3188999891281128}],"concepts":[{"id":"https://openalex.org/C71750763","wikidata":"https://www.wikidata.org/wiki/Q646164","display_name":"General partnership","level":2,"score":0.5116999745368958},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.49149999022483826},{"id":"https://openalex.org/C2777626080","wikidata":"https://www.wikidata.org/wiki/Q422733","display_name":"Phosphonate","level":2,"score":0.4683000147342682},{"id":"https://openalex.org/C2780597233","wikidata":"https://www.wikidata.org/wiki/Q396568","display_name":"Deference","level":2,"score":0.4602000117301941},{"id":"https://openalex.org/C527412718","wikidata":"https://www.wikidata.org/wiki/Q855395","display_name":"Interpretation (philosophy)","level":2,"score":0.42010000348091125},{"id":"https://openalex.org/C55904794","wikidata":"https://www.wikidata.org/wiki/Q82682","display_name":"Redox","level":2,"score":0.38850000500679016},{"id":"https://openalex.org/C2780841128","wikidata":"https://www.wikidata.org/wiki/Q5073781","display_name":"Characterization (materials science)","level":2,"score":0.3783999979496002},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.35740000009536743},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3522000014781952},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.3440000116825104},{"id":"https://openalex.org/C53105671","wikidata":"https://www.wikidata.org/wiki/Q14777816","display_name":"Rational design","level":2,"score":0.3379000127315521},{"id":"https://openalex.org/C42475967","wikidata":"https://www.wikidata.org/wiki/Q194292","display_name":"Operations research","level":1,"score":0.33180001378059387},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.3188999891281128},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.31220000982284546},{"id":"https://openalex.org/C24726157","wikidata":"https://www.wikidata.org/wiki/Q23407","display_name":"Philosophy of mind","level":3,"score":0.31200000643730164},{"id":"https://openalex.org/C539667460","wikidata":"https://www.wikidata.org/wiki/Q2414942","display_name":"Management science","level":1,"score":0.3012000024318695},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.2989000082015991},{"id":"https://openalex.org/C52859227","wikidata":"https://www.wikidata.org/wiki/Q7877","display_name":"Electrochemistry","level":3,"score":0.29269999265670776},{"id":"https://openalex.org/C2778023277","wikidata":"https://www.wikidata.org/wiki/Q321703","display_name":"Premise","level":2,"score":0.2888000011444092},{"id":"https://openalex.org/C169900460","wikidata":"https://www.wikidata.org/wiki/Q2200417","display_name":"Cognition","level":2,"score":0.28119999170303345},{"id":"https://openalex.org/C37736160","wikidata":"https://www.wikidata.org/wiki/Q1801315","display_name":"Adversarial system","level":2,"score":0.27390000224113464},{"id":"https://openalex.org/C123556308","wikidata":"https://www.wikidata.org/wiki/Q484761","display_name":"Philosophy of language","level":3,"score":0.27390000224113464},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.2727000117301941},{"id":"https://openalex.org/C95439218","wikidata":"https://www.wikidata.org/wiki/Q1666173","display_name":"Interlacing","level":2,"score":0.2671000063419342},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.2651999890804291},{"id":"https://openalex.org/C3019581552","wikidata":"https://www.wikidata.org/wiki/Q424418","display_name":"Nitrogen oxides","level":2,"score":0.26010000705718994},{"id":"https://openalex.org/C43214815","wikidata":"https://www.wikidata.org/wiki/Q7310987","display_name":"Reliability (semiconductor)","level":3,"score":0.25929999351501465},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.2515000104904175},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.2508000135421753},{"id":"https://openalex.org/C112930515","wikidata":"https://www.wikidata.org/wiki/Q4389547","display_name":"Risk analysis (engineering)","level":1,"score":0.25060001015663147}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.48550/arxiv.2606.02618","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2606.02618","pdf_url":null,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"doi:10.48550/arxiv.2606.02618","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2606.02618","pdf_url":null,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"We":[0,65],"present":[1],"Cognitive":[2],"Loop":[3],"via":[4],"In-Situ":[5],"Optimization":[6],"(CLIO),":[7],"an":[8,75],"agent":[9,26],"that":[10,27,61],"couples":[11],"a":[12,17,24,69,112,118,136,160,173],"continuously-updated":[13],"belief-state":[14],"graph":[15],"with":[16,83,92],"recursive":[18],"plan-then-act":[19],"loop.":[20,182],"The":[21,163],"result":[22],"is":[23],"reasoning":[25],"can":[28],"contribute":[29],"something":[30],"qualitatively":[31],"different,":[32],"which":[33],"we":[34],"term":[35],"\\emph{calibrated":[36],"deference}:":[37],"the":[38,125,152,180],"capacity":[39],"to":[40,50,57,73,154],"recognize":[41],"when":[42],"its":[43,52],"own":[44],"tools":[45],"or":[46],"assumptions":[47],"are":[48],"failing,":[49],"adapt":[51],"strategy":[53],"in":[54,68,89,99,121,176],"response,":[55],"and":[56,87,97,158,171],"generate":[58],"mechanistic":[59,146],"hypotheses":[60],"guide":[62],"experimental":[63],"revision.":[64],"tested":[66],"CLIO":[67,84,109,143],"closed-loop":[70],"human-AI":[71],"campaign":[72],"design":[74,101],"aqueous":[76],"organic":[77],"redox":[78,122,177],"flow":[79],"battery":[80],"(AORFB)":[81],"negolyte,":[82],"leading":[85],"proposal":[86],"interpretation":[88],"close":[90],"partnership":[91],"chemists":[93],"who":[94],"synthesized,":[95],"characterized,":[96],"weighed":[98],"on":[100,111],"choices.":[102],"Across":[103],"17":[104],"candidates":[105],"over":[106,124],"three":[107],"rounds,":[108],"converged":[110],"top":[113],"phosphonate":[114],"candidate;":[115],"characterization":[116],"confirmed":[117],"130~mV":[119],"improvement":[120,175],"potential":[123],"literature":[126],"baseline.":[127],"Characterization":[128],"then":[129],"revealed":[130],"unexpectedly":[131],"poor":[132],"electrochemical":[133,169],"reversibility":[134,170],"--":[135],"regression":[137],"no":[138],"property":[139],"predictor":[140],"had":[141],"flagged.":[142],"generated":[144],"competing":[145],"hypotheses,":[147],"prioritized":[148],"discriminating":[149],"diagnostics,":[150],"traced":[151],"failure":[153],"phosphonate-potassium":[155],"ion":[156],"pairing,":[157],"prescribed":[159],"sulfonate":[161],"replacement.":[162],"resulting":[164],"compound":[165],"showed":[166],"substantially":[167],"improved":[168],"maintained":[172],"90~mV":[174],"potential,":[178],"closing":[179],"design-make-test-redesign":[181]},"counts_by_year":[],"updated_date":"2026-07-01T06:00:48.157686","created_date":"2026-06-04T00:00:00"}