{"id":"https://openalex.org/W7203847897","doi":null,"title":"Human-in-the-Loop LLM-Assisted Catalyst Design for CO\u2082-to-DME : From Hypothesis Generation to Experimental Validation","display_name":"Human-in-the-Loop LLM-Assisted Catalyst Design for CO\u2082-to-DME : From Hypothesis Generation to Experimental Validation","publication_year":2026,"publication_date":"2026-01-01","ids":{"openalex":"https://openalex.org/W7203847897"},"language":"en","primary_location":{"id":"pmh:oai:www.doria.fi:10024/195336","doi":null,"is_oa":true,"landing_page_url":"https://www.doria.fi/handle/10024/195336","pdf_url":"https://www.doria.fi/bitstream/10024/195336/2/korir_wayne.pdf","source":{"id":"https://openalex.org/S4377196760","display_name":"Doria (University of Helsinki)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I133731052","host_organization_name":"University of Helsinki","host_organization_lineage":["https://openalex.org/I133731052"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Diplomarbete"},"volume":null,"type":"other","is_traditional":false,"indexed_in":[],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://www.doria.fi/bitstream/10024/195336/2/korir_wayne.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5147531719","display_name":"Wayne Kipngeno Korir","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I110152177","display_name":"University of Akron","ror":"https://ror.org/02kyckx55","country_code":"US","type":"education","lineage":["https://openalex.org/I110152177"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Korir, Wayne Kipngeno","raw_affiliation_strings":["University of Akron"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Akron","institution_ids":["https://openalex.org/I110152177"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5147531719"],"corresponding_institution_ids":["https://openalex.org/I110152177"],"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/T10495","display_name":"Catalysts for Methane Reforming","score":0.8931000232696533,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10495","display_name":"Catalysts for Methane Reforming","score":0.8931000232696533,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11784","display_name":"CO2 Reduction Techniques and Catalysts","score":0.04560000076889992,"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"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.026399999856948853,"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/large-language-models","display_name":"large language models","score":0.8289999961853027},{"id":"https://openalex.org/keywords/dimethyl-ether-synthesis","display_name":"dimethyl ether synthesis","score":0.7400000095367432},{"id":"https://openalex.org/keywords/monoclinic-zirconia","display_name":"monoclinic zirconia","score":0.7400000095367432},{"id":"https://openalex.org/keywords/co-selectivity","display_name":"CO selectivity","score":0.8140000104904175},{"id":"https://openalex.org/keywords/llm-failure-modes","display_name":"LLM failure modes","score":0.7080000042915344},{"id":"https://openalex.org/keywords/hypothesis-generation","display_name":"hypothesis generation","score":0.7960000038146973},{"id":"https://openalex.org/keywords/sol-gel-synthesis","display_name":"sol-gel synthesis","score":0.6840000152587891},{"id":"https://openalex.org/keywords/co-precipitation-synthesis","display_name":"co-precipitation synthesis","score":0.7850000262260437},{"id":"https://openalex.org/keywords/impregnation","display_name":"impregnation","score":0.5809999704360962}],"concepts":[{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.6514999866485596},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.5981000065803528},{"id":"https://openalex.org/C61276311","wikidata":"https://www.wikidata.org/wiki/Q624543","display_name":"Monoclinic crystal system","level":3,"score":0.5931000113487244},{"id":"https://openalex.org/C134121241","wikidata":"https://www.wikidata.org/wiki/Q899301","display_name":"Yield (engineering)","level":2,"score":0.5414000153541565},{"id":"https://openalex.org/C118792377","wikidata":"https://www.wikidata.org/wiki/Q108584245","display_name":"Selectivity","level":3,"score":0.5214999914169312},{"id":"https://openalex.org/C21880701","wikidata":"https://www.wikidata.org/wiki/Q2144042","display_name":"Process engineering","level":1,"score":0.46720001101493835},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4650999903678894},{"id":"https://openalex.org/C2780451532","wikidata":"https://www.wikidata.org/wiki/Q759676","display_name":"Task (project management)","level":2,"score":0.44839999079704285},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.43939998745918274},{"id":"https://openalex.org/C2780841128","wikidata":"https://www.wikidata.org/wiki/Q5073781","display_name":"Characterization (materials science)","level":2,"score":0.41290000081062317},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3824999928474426},{"id":"https://openalex.org/C36503486","wikidata":"https://www.wikidata.org/wiki/Q11235244","display_name":"Domain (mathematical analysis)","level":2,"score":0.3580000102519989},{"id":"https://openalex.org/C3019813237","wikidata":"https://www.wikidata.org/wiki/Q65089264","display_name":"Model validation","level":2,"score":0.3407999873161316},{"id":"https://openalex.org/C175551986","wikidata":"https://www.wikidata.org/wiki/Q47089","display_name":"Fault (geology)","level":2,"score":0.32260000705718994},{"id":"https://openalex.org/C152745839","wikidata":"https://www.wikidata.org/wiki/Q5438153","display_name":"Fault detection and isolation","level":3,"score":0.3212999999523163},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3206999897956848},{"id":"https://openalex.org/C175583648","wikidata":"https://www.wikidata.org/wiki/Q903156","display_name":"Heterogeneous catalysis","level":3,"score":0.301800012588501},{"id":"https://openalex.org/C2779300417","wikidata":"https://www.wikidata.org/wiki/Q408050","display_name":"Dimethyl ether","level":3,"score":0.2985000014305115},{"id":"https://openalex.org/C2779662365","wikidata":"https://www.wikidata.org/wiki/Q5416694","display_name":"Event (particle physics)","level":2,"score":0.29649999737739563},{"id":"https://openalex.org/C34559072","wikidata":"https://www.wikidata.org/wiki/Q2334061","display_name":"Design of experiments","level":2,"score":0.2955999970436096},{"id":"https://openalex.org/C207685749","wikidata":"https://www.wikidata.org/wiki/Q2088941","display_name":"Domain knowledge","level":2,"score":0.2937000095844269},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.28690001368522644},{"id":"https://openalex.org/C2777027219","wikidata":"https://www.wikidata.org/wiki/Q1284190","display_name":"Constant (computer programming)","level":2,"score":0.2856999933719635},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.27970001101493835},{"id":"https://openalex.org/C42360764","wikidata":"https://www.wikidata.org/wiki/Q83588","display_name":"Chemical engineering","level":1,"score":0.2703000009059906},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.267300009727478},{"id":"https://openalex.org/C168167062","wikidata":"https://www.wikidata.org/wiki/Q1117970","display_name":"Component (thermodynamics)","level":2,"score":0.26019999384880066},{"id":"https://openalex.org/C44154836","wikidata":"https://www.wikidata.org/wiki/Q45045","display_name":"Simulation","level":1,"score":0.257099986076355}],"mesh":[],"locations_count":1,"locations":[{"id":"pmh:oai:www.doria.fi:10024/195336","doi":null,"is_oa":true,"landing_page_url":"https://www.doria.fi/handle/10024/195336","pdf_url":"https://www.doria.fi/bitstream/10024/195336/2/korir_wayne.pdf","source":{"id":"https://openalex.org/S4377196760","display_name":"Doria (University of Helsinki)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I133731052","host_organization_name":"University of Helsinki","host_organization_lineage":["https://openalex.org/I133731052"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Diplomarbete"}],"best_oa_location":{"id":"pmh:oai:www.doria.fi:10024/195336","doi":null,"is_oa":true,"landing_page_url":"https://www.doria.fi/handle/10024/195336","pdf_url":"https://www.doria.fi/bitstream/10024/195336/2/korir_wayne.pdf","source":{"id":"https://openalex.org/S4377196760","display_name":"Doria (University of Helsinki)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I133731052","host_organization_name":"University of Helsinki","host_organization_lineage":["https://openalex.org/I133731052"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Diplomarbete"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7203847897.pdf","grobid_xml":"https://content.openalex.org/works/W7203847897.grobid-xml"},"referenced_works_count":96,"referenced_works":["https://openalex.org/W2009522910","https://openalex.org/W2011377242","https://openalex.org/W2033160645","https://openalex.org/W2060710374","https://openalex.org/W2098832788","https://openalex.org/W2143765146","https://openalex.org/W2300085411","https://openalex.org/W2586223346","https://openalex.org/W2600566292","https://openalex.org/W2626778328","https://openalex.org/W2725648806","https://openalex.org/W2795037618","https://openalex.org/W2799663089","https://openalex.org/W2883783685","https://openalex.org/W2884430236","https://openalex.org/W2898443320","https://openalex.org/W2955577185","https://openalex.org/W2989635703","https://openalex.org/W2994864468","https://openalex.org/W2995656838","https://openalex.org/W3018929224","https://openalex.org/W3024150597","https://openalex.org/W3027879771","https://openalex.org/W3035829375","https://openalex.org/W3045538544","https://openalex.org/W3048552328","https://openalex.org/W3093615057","https://openalex.org/W3094911915","https://openalex.org/W3097388097","https://openalex.org/W3109363474","https://openalex.org/W3124968979","https://openalex.org/W3125164805","https://openalex.org/W3136897093","https://openalex.org/W3157563151","https://openalex.org/W3194840079","https://openalex.org/W3204383431","https://openalex.org/W3210165781","https://openalex.org/W4200331515","https://openalex.org/W4200597667","https://openalex.org/W4205804101","https://openalex.org/W4220825323","https://openalex.org/W4220989328","https://openalex.org/W4237084241","https://openalex.org/W4280623521","https://openalex.org/W4280628506","https://openalex.org/W4296982909","https://openalex.org/W4308452846","https://openalex.org/W4308959562","https://openalex.org/W4317254594","https://openalex.org/W4323569449","https://openalex.org/W4367322737","https://openalex.org/W4379794286","https://openalex.org/W4383500999","https://openalex.org/W4387305865","https://openalex.org/W4388507472","https://openalex.org/W4389205832","https://openalex.org/W4389991792","https://openalex.org/W4391790090","https://openalex.org/W4391836235","https://openalex.org/W4391876619","https://openalex.org/W4396723768","https://openalex.org/W4398150890","https://openalex.org/W4398203672","https://openalex.org/W4399771091","https://openalex.org/W4401015117","https://openalex.org/W4401042136","https://openalex.org/W4401535000","https://openalex.org/W4401615828","https://openalex.org/W4401845100","https://openalex.org/W4401857176","https://openalex.org/W4404534210","https://openalex.org/W4404641323","https://openalex.org/W4404781333","https://openalex.org/W4405185373","https://openalex.org/W4405985676","https://openalex.org/W4406152263","https://openalex.org/W4406424217","https://openalex.org/W4409095147","https://openalex.org/W4409351777","https://openalex.org/W4410521503","https://openalex.org/W4410921296","https://openalex.org/W4411878330","https://openalex.org/W4412570610","https://openalex.org/W4412709685","https://openalex.org/W4413825540","https://openalex.org/W4414316469","https://openalex.org/W4414895463","https://openalex.org/W4415913544","https://openalex.org/W4416004162","https://openalex.org/W4416035220","https://openalex.org/W4416035747","https://openalex.org/W4417025760","https://openalex.org/W7125933588","https://openalex.org/W7133224126","https://openalex.org/W7133228402","https://openalex.org/W7163078703"],"related_works":["https://openalex.org/W7221613960","https://openalex.org/W4415495434","https://openalex.org/W7213252373","https://openalex.org/W4408414724","https://openalex.org/W4406424217","https://openalex.org/W7131618158","https://openalex.org/W7168141693","https://openalex.org/W4411256377","https://openalex.org/W7168714186","https://openalex.org/W4416004162"],"abstract_inverted_index":{"Large":[0],"language":[1],"models":[2],"(LLMs)":[3],"are":[4],"increasingly":[5],"used":[6],"in":[7,158,168,272,285,310,315],"catalysis":[8,274],"research,":[9],"yet":[10],"their":[11],"integration":[12],"has":[13],"so":[14],"far":[15],"clustered":[16],"around":[17],"autonomous":[18],"robotic":[19],"laboratories,":[20],"while":[21],"human-mediated":[22,263],"closed-loop":[23],"workflows":[24],"accessible":[25],"to":[26,43,51,103,132,135,184,190,211,227,233,248,291],"most":[27],"laboratories":[28],"remain":[29],"underreported.":[30],"To":[31],"address":[32],"this":[33,35,226,250],"gap,":[34],"work":[36],"uses":[37],"the":[38,84,98,107,127,133,142,147,159,182,185,202,234,262,273,306],"direct":[39],"conversion":[40],"of":[41],"CO\u2082":[42],"dimethyl":[44],"ether":[45],"(DME)":[46],"as":[47],"a":[48,57,120,191,244,267,302],"case":[49],"study":[50],"document,":[52],"implement,":[53],"and":[54,69,105,111,118,126,174,188,222,293],"critically":[55],"evaluate":[56],"human-mediated,":[58],"LLM-assisted":[59],"catalyst":[60,86,286],"design":[61,76],"cycle.":[62],"The":[63,80,93,154,257],"LLM's":[64],"(Claude":[65],"Sonnet)":[66],"domain":[67],"knowledge":[68],"mechanistic":[70],"reasoning":[71],"were":[72,129],"assessed":[73],"before":[74],"any":[75],"task":[77],"was":[78,95,296,299],"delegated.":[79],"workflow":[81],"then":[82,101,241],"followed":[83],"conventional":[85],"research":[87],"cycle":[88,268],"under":[89],"continuous":[90],"human":[91],"oversight.":[92],"model":[94,134,160,239],"briefed":[96],"on":[97,243,301],"project":[99],"context,":[100],"directed":[102],"retrieve":[104],"analyse":[106],"literature,":[108],"formulate":[109],"hypotheses,":[110],"propose":[112],"candidates.":[113],"An":[114],"expert":[115],"panel":[116],"selected":[117],"refined":[119],"single":[121,303],"formulation":[122],"(In\u2082O\u2083/ZrO\u2082\u2013H-Ferrierite)":[123],"for":[124],"testing,":[125],"results":[128],"fed":[130],"back":[131],"inform":[136],"reformulation.":[137],"Every":[138],"synthesis":[139,186],"change":[140],"concerned":[141],"In\u2082O\u2083/ZrO\u2082":[143],"hydrogenation":[144],"component,":[145],"with":[146],"H-Ferrierite":[148],"dehydration":[149],"component":[150],"held":[151],"constant":[152],"throughout.":[153],"co-precipitation":[155],"route":[156,193,246],"proposed":[157],"produced":[161],"tetragonal":[162],"rather":[163,313],"than":[164,314],"monoclinic":[165,198],"ZrO\u2082,":[166],"resulting":[167],"poor":[169],"activity,":[170],"low":[171],"DME":[172,203],"selectivity,":[173],"high":[175,220],"CO":[176,217],"selectivity":[177,218],"(56\u201369%).":[178],"Mechanistic":[179],"analysis":[180,224],"traced":[181,225],"fault":[183],"method":[187],"led":[189],"reformulated":[192],"using":[194],"impregnation":[195,235],"onto":[196],"preformed":[197],"zirconia,":[199],"thereby":[200],"raising":[201],"space-time":[204],"yield":[205],"by":[206],"roughly":[207],"11-fold,":[208],"from":[209],"0.017":[210],"0.19":[212],"mmol":[213],"g\u207b\u00b9":[214],"h\u207b\u00b9.":[215],"However,":[216],"remained":[219],"(50\u201356%),":[221],"deeper":[223],"insufficient":[228],"In\u2013O\u2013Zr":[229],"interfacial":[230],"contact,":[231],"intrinsic":[232],"method.":[236],"Three":[237],"independent":[238],"sessions":[240],"converged":[242],"sol-gel":[245],"predicted":[247],"restore":[249],"contact":[251],"through":[252],"more":[253],"intimate":[254],"indium\u2013zirconia":[255],"mixing.":[256],"work's":[258,307],"primary":[259],"contribution":[260],"is":[261],"feedback":[264],"loop":[265],"itself,":[266],"not":[269],"previously":[270],"documented":[271],"literature.":[275],"It":[276],"also":[277],"documents":[278],"how":[279,294],"well-known":[280],"LLM":[281],"failure":[282],"modes":[283],"manifest":[284],"design,":[287],"showing":[288],"researchers":[289],"what":[290],"expect":[292],"each":[295],"managed.":[297],"This":[298],"demonstrated":[300],"system;":[304],"thus,":[305],"value":[308],"lies":[309],"its":[311,316],"transparency":[312],"generality.":[317]},"counts_by_year":[],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2026-08-21T00:00:00"}
