{"id":"https://openalex.org/W7150928186","doi":"https://doi.org/10.26434/chemrxiv.15001654/v1","title":"Autonomous Computational Catalysis Research via Agentic Systems","display_name":"Autonomous Computational Catalysis Research via Agentic Systems","publication_year":2026,"publication_date":"2026-04-06","ids":{"openalex":"https://openalex.org/W7150928186","doi":"https://doi.org/10.26434/chemrxiv.15001654/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15001654/v1","doi":"https://doi.org/10.26434/chemrxiv.15001654/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15001654/v1","pdf_url":null,"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://doi.org/10.26434/chemrxiv.15001654/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5123476371","display_name":"Honghao Chen","orcid":"https://orcid.org/0009-0001-6218-2845","observed_orcids":["https://orcid.org/0009-0001-6218-2845"]},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Honghao Chen","raw_affiliation_strings":["Beijing Key Laboratory of Artificial Intelligence for Advanced Chemical Engineering Materials, Department of Chemical Engineering","Tsinghua University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Beijing Key Laboratory of Artificial Intelligence for Advanced Chemical Engineering Materials, Department of Chemical Engineering","institution_ids":[]},{"raw_affiliation_string":"Tsinghua University","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017675648","display_name":"Jiangjie Qiu","orcid":"https://orcid.org/0009-0002-3658-4733","observed_orcids":["https://orcid.org/0009-0002-3658-4733"]},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jiangjie Qiu","raw_affiliation_strings":["Beijing Key Laboratory of Artificial Intelligence for Advanced Chemical Engineering Materials, Department of Chemical Engineering","Tsinghua University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Beijing Key Laboratory of Artificial Intelligence for Advanced Chemical Engineering Materials, Department of Chemical Engineering","institution_ids":[]},{"raw_affiliation_string":"Tsinghua University","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5093051782","display_name":"Yi Shen Tew","orcid":"https://orcid.org/0009-0000-2686-3566","observed_orcids":["https://orcid.org/0009-0000-2686-3566"]},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yi Shen Tew","raw_affiliation_strings":["Beijing Key Laboratory of Artificial Intelligence for Advanced Chemical Engineering Materials, Department of Chemical Engineering","Tsinghua University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Beijing Key Laboratory of Artificial Intelligence for Advanced Chemical Engineering Materials, Department of Chemical Engineering","institution_ids":[]},{"raw_affiliation_string":"Tsinghua University","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5132999859","display_name":"Xiaonan Wang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaonan Wang","raw_affiliation_strings":["Beijing Key Laboratory of Artificial Intelligence for Advanced Chemical Engineering Materials, Department of Chemical Engineering","Tsinghua University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Beijing Key Laboratory of Artificial Intelligence for Advanced Chemical Engineering Materials, Department of Chemical Engineering","institution_ids":[]},{"raw_affiliation_string":"Tsinghua University","institution_ids":["https://openalex.org/I99065089"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I99065089"],"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9990000128746033,"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":0.9990000128746033,"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/T13904","display_name":"Artificial Intelligence Applications","score":0.00019999999494757503,"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"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/multi-agent-systems","display_name":"multi-agent systems","score":0.9200000166893005},{"id":"https://openalex.org/keywords/computational-catalysis","display_name":"computational catalysis","score":0.9179999828338623},{"id":"https://openalex.org/keywords/matbench","display_name":"Matbench","score":0.6660000085830688},{"id":"https://openalex.org/keywords/atomistic-simulation","display_name":"atomistic simulation","score":0.5770000219345093},{"id":"https://openalex.org/keywords/machine-learning-for-materials","display_name":"machine learning for materials","score":0.4580000042915344},{"id":"https://openalex.org/keywords/literature-analysis","display_name":"literature analysis","score":0.7089999914169312}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6198999881744385},{"id":"https://openalex.org/C539667460","wikidata":"https://www.wikidata.org/wiki/Q2414942","display_name":"Management science","level":1,"score":0.3393999934196472},{"id":"https://openalex.org/C107457646","wikidata":"https://www.wikidata.org/wiki/Q207434","display_name":"Human\u2013computer interaction","level":1,"score":0.2896000146865845},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2736999988555908},{"id":"https://openalex.org/C66024118","wikidata":"https://www.wikidata.org/wiki/Q1122506","display_name":"Computational model","level":2,"score":0.25760000944137573},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.24899999797344208},{"id":"https://openalex.org/C201995342","wikidata":"https://www.wikidata.org/wiki/Q682496","display_name":"Systems engineering","level":1,"score":0.24390000104904175},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.22840000689029694},{"id":"https://openalex.org/C195094911","wikidata":"https://www.wikidata.org/wiki/Q14167904","display_name":"Process management","level":1,"score":0.2257000058889389},{"id":"https://openalex.org/C112930515","wikidata":"https://www.wikidata.org/wiki/Q4389547","display_name":"Risk analysis (engineering)","level":1,"score":0.21539999544620514}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15001654/v1","doi":"https://doi.org/10.26434/chemrxiv.15001654/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15001654/v1","pdf_url":null,"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.15001654/v1","doi":"https://doi.org/10.26434/chemrxiv.15001654/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15001654/v1","pdf_url":null,"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":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W7163871580","https://openalex.org/W7215090802","https://openalex.org/W7168235273","https://openalex.org/W7162333481","https://openalex.org/W3199995031","https://openalex.org/W7212239560","https://openalex.org/W7167839345","https://openalex.org/W4221103739","https://openalex.org/W4405880260","https://openalex.org/W7156253775"],"abstract_inverted_index":{"Fully":[0],"automating":[1],"the":[2,27,55,135],"scientific":[3,139],"process":[4],"is":[5,125],"a":[6,23,34,46,69,109],"transformative":[7],"ambition":[8],"in":[9,102],"materials":[10],"science,":[11],"yet":[12],"current":[13],"artificial":[14],"intelligence":[15],"masters":[16],"isolated":[17],"workflow":[18],"fragments.":[19],"In":[20],"computational":[21,123],"catalysis,":[22],"system":[24],"autonomously":[25],"navigating":[26],"entire":[28],"research":[29,129],"lifecycle":[30],"from":[31,105],"conception":[32],"to":[33,137],"scientifically":[35],"meaningful":[36],"manuscript":[37,66],"remains":[38],"an":[39],"open":[40],"challenge.":[41],"Here":[42],"we":[43],"present":[44],"CatMaster,":[45],"catalysis-native":[47],"multi-agent":[48],"framework":[49],"that":[50,120,133],"couples":[51],"project-level":[52],"reasoning":[53],"with":[54,144],"direct":[56],"execution":[57],"of":[58,92,98],"atomistic":[59],"simulations,":[60],"machine-learning":[61],"modelling,":[62],"literature":[63,103],"analysis,":[64],"and":[65,107,148],"production":[67],"within":[68],"unified":[70],"autonomous":[71,122],"architecture.":[72],"Across":[73],"progressively":[74],"demanding":[75],"evaluations,":[76],"CatMaster":[77],"achieves":[78],"perfect":[79],"scores":[80],"on":[81,90],"four":[82],"end-to-end":[83,121],"short-form":[84],"catalysis":[85,124],"scenarios,":[86],"reaches":[87],"near-leaderboard":[88],"performance":[89],"five":[91],"six":[93],"MatBench":[94],"tasks,":[95],"performs":[96],"self-discovery":[97],"reaction":[99],"mechanisms":[100],"grounded":[101],"or":[104],"scratch,":[106],"executes":[108],"fully":[110],"closed-loop":[111],"single-atom":[112],"catalyst":[113],"design":[114],"problem.":[115],"Together,":[116],"these":[117],"results":[118],"show":[119],"now":[126],"practical":[127],"for":[128],"programmes,":[130],"while":[131],"highlighting":[132],"bridging":[134],"gap":[136],"genuine":[138],"closure":[140],"requires":[141],"tighter":[142],"integration":[143],"reliable":[145],"physical":[146],"engines":[147],"domain-rigorous":[149],"methodologies.":[150]},"counts_by_year":[],"updated_date":"2026-10-28T10:33:24.094632","created_date":"2026-04-07T00:00:00"}
