{"id":"https://openalex.org/W7216505180","doi":"https://doi.org/10.48550/arxiv.2610.00636","title":"CompMat-Bench: Benchmarking AI Agents for Computational Materials Science","display_name":"CompMat-Bench: Benchmarking AI Agents for Computational Materials Science","publication_year":2026,"publication_date":"2026-09-30","ids":{"openalex":"https://openalex.org/W7216505180","doi":"https://doi.org/10.48550/arxiv.2610.00636"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2610.00636","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.00636","pdf_url":"https://arxiv.org/pdf/2610.00636","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2610.00636","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5043251581","display_name":"Chenmu Zhang","orcid":"https://orcid.org/0000-0002-0352-8324","observed_orcids":["https://orcid.org/0000-0002-0352-8324"]},"institutions":[{"id":"https://openalex.org/I74775410","display_name":"Rice University","ror":"https://ror.org/008zs3103","country_code":"US","type":"education","lineage":["https://openalex.org/I74775410"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Zhang, Chenmu","raw_affiliation_strings":["Department of Materials Science and NanoEngineering Rice University , Houston , TX 77005 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Materials Science and NanoEngineering Rice University , Houston , TX 77005 , USA","institution_ids":["https://openalex.org/I74775410"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5156082700","display_name":"Levi Felix","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I74775410","display_name":"Rice University","ror":"https://ror.org/008zs3103","country_code":"US","type":"education","lineage":["https://openalex.org/I74775410"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Felix, Levi","raw_affiliation_strings":["Department of Materials Science and NanoEngineering Rice University , Houston , TX 77005 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Materials Science and NanoEngineering Rice University , Houston , TX 77005 , USA","institution_ids":["https://openalex.org/I74775410"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5155762285","display_name":"Jun-Jie Zhang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I74775410","display_name":"Rice University","ror":"https://ror.org/008zs3103","country_code":"US","type":"education","lineage":["https://openalex.org/I74775410"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Zhang, Jun-Jie","raw_affiliation_strings":["Department of Materials Science and NanoEngineering Rice University , Houston , TX 77005 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Materials Science and NanoEngineering Rice University , Houston , TX 77005 , USA","institution_ids":["https://openalex.org/I74775410"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5135161556","display_name":"Xingfu Li","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I74775410","display_name":"Rice University","ror":"https://ror.org/008zs3103","country_code":"US","type":"education","lineage":["https://openalex.org/I74775410"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Li, Xingfu","raw_affiliation_strings":["Department of Materials Science and NanoEngineering Rice University , Houston , TX 77005 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Materials Science and NanoEngineering Rice University , Houston , TX 77005 , USA","institution_ids":["https://openalex.org/I74775410"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5156023913","display_name":"Xuelian Jiang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I74775410","display_name":"Rice University","ror":"https://ror.org/008zs3103","country_code":"US","type":"education","lineage":["https://openalex.org/I74775410"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jiang, Xuelian","raw_affiliation_strings":["Department of Materials Science and NanoEngineering Rice University , Houston , TX 77005 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Materials Science and NanoEngineering Rice University , Houston , TX 77005 , USA","institution_ids":["https://openalex.org/I74775410"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5155526950","display_name":"Tao Jiang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I74775410","display_name":"Rice University","ror":"https://ror.org/008zs3103","country_code":"US","type":"education","lineage":["https://openalex.org/I74775410"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jiang, Tao","raw_affiliation_strings":["Department of Materials Science and NanoEngineering Rice University , Houston , TX 77005 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Materials Science and NanoEngineering Rice University , Houston , TX 77005 , USA","institution_ids":["https://openalex.org/I74775410"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102032934","display_name":"Subhendu Mishra","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I74775410","display_name":"Rice University","ror":"https://ror.org/008zs3103","country_code":"US","type":"education","lineage":["https://openalex.org/I74775410"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mishra, Subhendu","raw_affiliation_strings":["Department of Materials Science and NanoEngineering Rice University , Houston , TX 77005 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Materials Science and NanoEngineering Rice University , Houston , TX 77005 , USA","institution_ids":["https://openalex.org/I74775410"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5155223373","display_name":"Xixi Qin","orcid":"https://orcid.org/0000-0002-0990-1433","observed_orcids":["https://orcid.org/0000-0002-0990-1433"]},"institutions":[{"id":"https://openalex.org/I74775410","display_name":"Rice University","ror":"https://ror.org/008zs3103","country_code":"US","type":"education","lineage":["https://openalex.org/I74775410"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Qin, Xixi","raw_affiliation_strings":["Department of Materials Science and NanoEngineering Rice University , Houston , TX 77005 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Materials Science and NanoEngineering Rice University , Houston , TX 77005 , USA","institution_ids":["https://openalex.org/I74775410"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5003665485","display_name":"Boris I. Yakobson","orcid":"https://orcid.org/0000-0001-8369-3567","observed_orcids":["https://orcid.org/0000-0001-8369-3567"]},"institutions":[{"id":"https://openalex.org/I74775410","display_name":"Rice University","ror":"https://ror.org/008zs3103","country_code":"US","type":"education","lineage":["https://openalex.org/I74775410"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yakobson, Boris","raw_affiliation_strings":["Department of Materials Science and NanoEngineering Rice University , Houston , TX 77005 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Materials Science and NanoEngineering Rice University , Houston , TX 77005 , USA","institution_ids":["https://openalex.org/I74775410"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I74775410"],"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":0.9980000257492065,"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":0.9980000257492065,"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":0.0008999999845400453,"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/T11986","display_name":"Scientific Computing and Data Management","score":0.0005000000237487257,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/large-language-models","display_name":"large language models","score":0.7879999876022339},{"id":"https://openalex.org/keywords/computational-materials-science","display_name":"computational materials science","score":0.9559999704360962},{"id":"https://openalex.org/keywords/agent-evaluation","display_name":"agent evaluation","score":0.5},{"id":"https://openalex.org/keywords/scientific-workflows","display_name":"scientific workflows","score":0.5569999814033508},{"id":"https://openalex.org/keywords/failure-analysis","display_name":"failure analysis","score":0.7229999899864197}],"concepts":[{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.7893000245094299},{"id":"https://openalex.org/C86251818","wikidata":"https://www.wikidata.org/wiki/Q816754","display_name":"Benchmarking","level":2,"score":0.7530999779701233},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.684499979019165},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6825000047683716},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.41749998927116394},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.37779998779296875},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3621000051498413},{"id":"https://openalex.org/C146849305","wikidata":"https://www.wikidata.org/wiki/Q370766","display_name":"Ground truth","level":2,"score":0.3578000068664551},{"id":"https://openalex.org/C2777286243","wikidata":"https://www.wikidata.org/wiki/Q5591926","display_name":"Grading (engineering)","level":2,"score":0.3379000127315521},{"id":"https://openalex.org/C66024118","wikidata":"https://www.wikidata.org/wiki/Q1122506","display_name":"Computational model","level":2,"score":0.3052000105381012},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.28380000591278076},{"id":"https://openalex.org/C115903868","wikidata":"https://www.wikidata.org/wiki/Q80993","display_name":"Software engineering","level":1,"score":0.2802000045776367},{"id":"https://openalex.org/C2777655017","wikidata":"https://www.wikidata.org/wiki/Q1501161","display_name":"Toolbox","level":2,"score":0.2757999897003174},{"id":"https://openalex.org/C112930515","wikidata":"https://www.wikidata.org/wiki/Q4389547","display_name":"Risk analysis (engineering)","level":1,"score":0.2694000005722046},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.2612999975681305},{"id":"https://openalex.org/C41550386","wikidata":"https://www.wikidata.org/wiki/Q529909","display_name":"Multi-agent system","level":2,"score":0.2547999918460846},{"id":"https://openalex.org/C151201525","wikidata":"https://www.wikidata.org/wiki/Q177239","display_name":"Limit (mathematics)","level":2,"score":0.25200000405311584}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2610.00636","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.00636","pdf_url":"https://arxiv.org/pdf/2610.00636","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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"},{"id":"doi:10.48550/arxiv.2610.00636","doi":"https://doi.org/10.48550/arxiv.2610.00636","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2610.00636","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2610.00636","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.00636","pdf_url":"https://arxiv.org/pdf/2610.00636","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G5513811100","display_name":null,"funder_award_id":"FA9550-24-1-0093","funder_id":"https://openalex.org/F4320338279","funder_display_name":"Air Force Office of Scientific Research"}],"funders":[{"id":"https://openalex.org/F4320338279","display_name":"Air Force Office of Scientific Research","ror":"https://ror.org/011e9bt93"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7216505180.pdf","grobid_xml":"https://content.openalex.org/works/W7216505180.grobid-xml"},"referenced_works_count":45,"referenced_works":["https://openalex.org/W2083222334","https://openalex.org/W3083410900","https://openalex.org/W3177813494","https://openalex.org/W3201073812","https://openalex.org/W4229010617","https://openalex.org/W4389991792","https://openalex.org/W4392822190","https://openalex.org/W4402952666","https://openalex.org/W4403324055","https://openalex.org/W4405173349","https://openalex.org/W4406794696","https://openalex.org/W4410022944","https://openalex.org/W4415798388","https://openalex.org/W4415933336","https://openalex.org/W4416057109","https://openalex.org/W4417093014","https://openalex.org/W4417530089","https://openalex.org/W7082382852","https://openalex.org/W7102408814","https://openalex.org/W7117241662","https://openalex.org/W7125113880","https://openalex.org/W7125229275","https://openalex.org/W7125435540","https://openalex.org/W7127605006","https://openalex.org/W7127652841","https://openalex.org/W7128169036","https://openalex.org/W7133639965","https://openalex.org/W7133651755","https://openalex.org/W7138326984","https://openalex.org/W7140216857","https://openalex.org/W7143407853","https://openalex.org/W7143422045","https://openalex.org/W7147290585","https://openalex.org/W7147355425","https://openalex.org/W7148414922","https://openalex.org/W7150951891","https://openalex.org/W7160140912","https://openalex.org/W7160909247","https://openalex.org/W7161036455","https://openalex.org/W7161237792","https://openalex.org/W7162494302","https://openalex.org/W7165680137","https://openalex.org/W7172513768","https://openalex.org/W7213595079","https://openalex.org/W7214160857"],"related_works":["https://openalex.org/W7208704601","https://openalex.org/W7160140912","https://openalex.org/W7140770361","https://openalex.org/W7212177019","https://openalex.org/W7101416451","https://openalex.org/W4417093014","https://openalex.org/W7206199170","https://openalex.org/W7125904047","https://openalex.org/W7117547917","https://openalex.org/W7204862907"],"abstract_inverted_index":{"Evaluating":[0],"AI":[1],"agents":[2,31,55,75,104,139,223],"on":[3,76,136,141,224],"scientific":[4,64,208],"research":[5,69,151,230],"tasks":[6,45,119],"is":[7,197],"constrained":[8],"by":[9],"the":[10,16,26,62,68,145,180,184,188,225],"time":[11],"and":[12,32,73,79,96,120,164,231],"resources":[13],"required":[14],"for":[15,82,102,175,221,232],"underlying":[17],"experiments":[18],"or":[19,129],"calculations.":[20],"In":[21],"computational":[22,50],"materials":[23,51,150,229],"research,":[24],"repeating":[25],"same":[27],"expensive":[28,83,86],"simulations":[29,87],"across":[30,158],"trials":[33],"can":[34,88,167],"make":[35],"evaluation":[36,116],"impractical.":[37],"We":[38,66],"introduce":[39],"CompMat-Bench,":[40],"a":[41,58,194,219],"benchmark":[42,113],"of":[43,123,156,183,227],"94":[44,159],"derived":[46],"from":[47],"recently":[48],"published":[49],"studies,":[52],"each":[53,126],"asking":[54],"to":[56,147,207,212],"complete":[57,148],"step":[59],"toward":[60],"achieving":[61],"study's":[63],"goal.":[65],"reproduce":[67],"steps":[70,226],"in":[71,172,214],"advance":[72],"assess":[74],"preparing":[77],"inputs":[78,95],"analyzing":[80,233],"outputs":[81],"simulations,":[84],"so":[85],"be":[89],"avoided":[90],"during":[91],"evaluation.":[92],"The":[93,112],"reproduced":[94],"results":[97],"serve":[98],"as":[99],"ground":[100],"truth":[101],"grading":[103],"with":[105,127,153,199],"fixed":[106],"rules,":[107],"without":[108],"an":[109],"LLM":[110],"judge.":[111],"supports":[114],"four":[115],"conditions:":[117],"single":[118,137],"workflows":[121,163],"composed":[122],"related":[124],"tasks,":[125,138],"full":[128,134],"reduced":[130,165,200],"methodological":[131],"guidance.":[132,201],"With":[133],"guidance":[135,166],"based":[140],"three":[142],"LLMs":[143],"demonstrate":[144],"ability":[146],"individual":[149],"steps,":[152],"pass":[154,181],"rates":[155,182],"66.0-90.4%":[157],"tasks.":[160],"Both":[161],"longer":[162],"limit":[168],"agent":[169,190,234],"performance,":[170],"but":[171],"different":[173,176],"ways":[174],"agents:":[177],"they":[178],"lower":[179],"weaker":[185],"agents,":[186],"whereas":[187],"strongest":[189],"falls":[191],"only":[192],"when":[193],"long":[195],"workflow":[196],"combined":[198],"Failure":[202],"analysis":[203],"attributes":[204],"most":[205],"failures":[206],"errors":[209,213],"rather":[210],"than":[211],"software":[215],"usage.":[216],"CompMat-Bench":[217],"provides":[218],"basis":[220],"comparing":[222],"real":[228],"failure":[235],"modes.":[236]},"counts_by_year":[],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2026-10-03T00:00:00"}
