{"id":"https://openalex.org/W7161125972","doi":"https://doi.org/10.1021/acs.jcim.6c00286","title":"RxnBench: A Multimodal Benchmark for Evaluating Large Language Models on Chemical Reaction Understanding from the Scientific Literature","display_name":"RxnBench: A Multimodal Benchmark for Evaluating Large Language Models on Chemical Reaction Understanding from the Scientific Literature","publication_year":2026,"publication_date":"2026-05-14","ids":{"openalex":"https://openalex.org/W7161125972","doi":"https://doi.org/10.1021/acs.jcim.6c00286","pmid":"https://pubmed.ncbi.nlm.nih.gov/42132373"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.6c00286","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6c00286","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5121648953","display_name":"Hanzheng Li","orcid":null},"institutions":[{"id":"https://openalex.org/I183067930","display_name":"Shanghai Jiao Tong University","ror":"https://ror.org/0220qvk04","country_code":"CN","type":"education","lineage":["https://openalex.org/I183067930"]},{"id":"https://openalex.org/I4210144013","display_name":"SP Technology (South Korea)","ror":"https://ror.org/051mxsx19","country_code":"KR","type":"company","lineage":["https://openalex.org/I4210144013"]}],"countries":["CN","KR"],"is_corresponding":false,"raw_author_name":"Hanzheng Li","raw_affiliation_strings":["DP Technology","Shanghai Jiao Tong University"],"raw_orcid":"https://orcid.org/0009-0005-7062-8893","affiliations":[{"raw_affiliation_string":"DP Technology","institution_ids":["https://openalex.org/I4210144013"]},{"raw_affiliation_string":"Shanghai Jiao Tong University","institution_ids":["https://openalex.org/I183067930"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101588309","display_name":"Xi Fang","orcid":"https://orcid.org/0000-0002-4786-2551"},"institutions":[{"id":"https://openalex.org/I4210144013","display_name":"SP Technology (South Korea)","ror":"https://ror.org/051mxsx19","country_code":"KR","type":"company","lineage":["https://openalex.org/I4210144013"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Xi Fang","raw_affiliation_strings":["DP Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DP Technology","institution_ids":["https://openalex.org/I4210144013"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5136112419","display_name":"Yixuan Li","orcid":null},"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":"Yixuan Li","raw_affiliation_strings":["Tsinghua University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tsinghua University","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5136187208","display_name":"Chaozheng Huang","orcid":null},"institutions":[{"id":"https://openalex.org/I4210144013","display_name":"SP Technology (South Korea)","ror":"https://ror.org/051mxsx19","country_code":"KR","type":"company","lineage":["https://openalex.org/I4210144013"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Chaozheng Huang","raw_affiliation_strings":["DP Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DP Technology","institution_ids":["https://openalex.org/I4210144013"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108047889","display_name":"Yi-Xiang Wang","orcid":"https://orcid.org/0000-0001-5697-0717"},"institutions":[{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]},{"id":"https://openalex.org/I4210144013","display_name":"SP Technology (South Korea)","ror":"https://ror.org/051mxsx19","country_code":"KR","type":"company","lineage":["https://openalex.org/I4210144013"]}],"countries":["CN","KR"],"is_corresponding":false,"raw_author_name":"Junjie Wang","raw_affiliation_strings":["DP Technology","Peking University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DP Technology","institution_ids":["https://openalex.org/I4210144013"]},{"raw_affiliation_string":"Peking University","institution_ids":["https://openalex.org/I20231570"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100442271","display_name":"Xi Wang","orcid":"https://orcid.org/0000-0002-7572-6354"},"institutions":[{"id":"https://openalex.org/I57206974","display_name":"New York University","ror":"https://ror.org/0190ak572","country_code":"US","type":"education","lineage":["https://openalex.org/I57206974"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Xi Wang","raw_affiliation_strings":["New York University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"New York University","institution_ids":["https://openalex.org/I57206974"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5121661495","display_name":"Hongzhe Bai","orcid":null},"institutions":[{"id":"https://openalex.org/I24943067","display_name":"Fudan University","ror":"https://ror.org/013q1eq08","country_code":"CN","type":"education","lineage":["https://openalex.org/I24943067"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hongzhe Bai","raw_affiliation_strings":["Fudan University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Fudan University","institution_ids":["https://openalex.org/I24943067"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5121683281","display_name":"Bojun Hao","orcid":null},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Bojun Hao","raw_affiliation_strings":["Xiamen University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Xiamen University","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5121643455","display_name":"Shenyu Lin","orcid":null},"institutions":[{"id":"https://openalex.org/I183067930","display_name":"Shanghai Jiao Tong University","ror":"https://ror.org/0220qvk04","country_code":"CN","type":"education","lineage":["https://openalex.org/I183067930"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shenyu Lin","raw_affiliation_strings":["Shanghai Jiao Tong University"],"raw_orcid":"https://orcid.org/0009-0001-6768-0392","affiliations":[{"raw_affiliation_string":"Shanghai Jiao Tong University","institution_ids":["https://openalex.org/I183067930"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5121673069","display_name":"Huiqi Liang","orcid":null},"institutions":[{"id":"https://openalex.org/I30809798","display_name":"ShanghaiTech University","ror":"https://ror.org/030bhh786","country_code":"CN","type":"education","lineage":["https://openalex.org/I30809798"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Huiqi Liang","raw_affiliation_strings":["ShanghaiTech University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"ShanghaiTech University","institution_ids":["https://openalex.org/I30809798"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5136120382","display_name":"Linfeng Zhang","orcid":null},"institutions":[{"id":"https://openalex.org/I4210144013","display_name":"SP Technology (South Korea)","ror":"https://ror.org/051mxsx19","country_code":"KR","type":"company","lineage":["https://openalex.org/I4210144013"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Linfeng Zhang","raw_affiliation_strings":["DP Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DP Technology","institution_ids":["https://openalex.org/I4210144013"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5136139568","display_name":"Guolin Ke","orcid":null},"institutions":[{"id":"https://openalex.org/I4210144013","display_name":"SP Technology (South Korea)","ror":"https://ror.org/051mxsx19","country_code":"KR","type":"company","lineage":["https://openalex.org/I4210144013"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Guolin Ke","raw_affiliation_strings":["DP Technology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DP Technology","institution_ids":["https://openalex.org/I4210144013"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5136120382","https://openalex.org/A5136139568"],"corresponding_institution_ids":["https://openalex.org/I4210144013"],"apc_list":null,"apc_paid":null,"fwci":2.9218,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.92390393,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":97},"biblio":{"volume":"66","issue":"10","first_page":"5747","last_page":"5756"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9567999839782715,"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":0.9567999839782715,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.005100000184029341,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"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/T10028","display_name":"Topic Modeling","score":0.0032999999821186066,"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/benchmark","display_name":"Benchmark (surveying)","score":0.7657999992370605},{"id":"https://openalex.org/keywords/scientific-reasoning","display_name":"Scientific reasoning","score":0.4948999881744385},{"id":"https://openalex.org/keywords/perception","display_name":"Perception","score":0.4699000120162964},{"id":"https://openalex.org/keywords/scientific-literature","display_name":"Scientific literature","score":0.3564999997615814},{"id":"https://openalex.org/keywords/language-model","display_name":"Language model","score":0.3441999852657318},{"id":"https://openalex.org/keywords/scientific-modelling","display_name":"Scientific modelling","score":0.326200008392334},{"id":"https://openalex.org/keywords/visual-language","display_name":"Visual language","score":0.31700000166893005}],"concepts":[{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.7657999992370605},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.720300018787384},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4968999922275543},{"id":"https://openalex.org/C2992562121","wikidata":"https://www.wikidata.org/wiki/Q3817808","display_name":"Scientific reasoning","level":2,"score":0.4948999881744385},{"id":"https://openalex.org/C26760741","wikidata":"https://www.wikidata.org/wiki/Q160402","display_name":"Perception","level":2,"score":0.4699000120162964},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.35839998722076416},{"id":"https://openalex.org/C2781083858","wikidata":"https://www.wikidata.org/wiki/Q17327049","display_name":"Scientific literature","level":2,"score":0.3564999997615814},{"id":"https://openalex.org/C137293760","wikidata":"https://www.wikidata.org/wiki/Q3621696","display_name":"Language model","level":2,"score":0.3441999852657318},{"id":"https://openalex.org/C204321447","wikidata":"https://www.wikidata.org/wiki/Q30642","display_name":"Natural language processing","level":1,"score":0.3402000069618225},{"id":"https://openalex.org/C138379479","wikidata":"https://www.wikidata.org/wiki/Q1116876","display_name":"Scientific modelling","level":2,"score":0.326200008392334},{"id":"https://openalex.org/C2780878386","wikidata":"https://www.wikidata.org/wiki/Q1659648","display_name":"Visual language","level":2,"score":0.31700000166893005},{"id":"https://openalex.org/C36464697","wikidata":"https://www.wikidata.org/wiki/Q451553","display_name":"Visualization","level":2,"score":0.3109999895095825},{"id":"https://openalex.org/C118505674","wikidata":"https://www.wikidata.org/wiki/Q42586063","display_name":"Encoder","level":2,"score":0.3057999908924103},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.304500013589859},{"id":"https://openalex.org/C188147891","wikidata":"https://www.wikidata.org/wiki/Q147638","display_name":"Cognitive science","level":1,"score":0.29170000553131104},{"id":"https://openalex.org/C55037315","wikidata":"https://www.wikidata.org/wiki/Q5421151","display_name":"Experimental data","level":2,"score":0.2851000130176544},{"id":"https://openalex.org/C2984917352","wikidata":"https://www.wikidata.org/wiki/Q12772819","display_name":"Scientific discovery","level":2,"score":0.27300000190734863},{"id":"https://openalex.org/C66024118","wikidata":"https://www.wikidata.org/wiki/Q1122506","display_name":"Computational model","level":2,"score":0.2644999921321869},{"id":"https://openalex.org/C2778949450","wikidata":"https://www.wikidata.org/wiki/Q1965486","display_name":"Scientific writing","level":2,"score":0.2563999891281128}],"mesh":[{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D000098342","descriptor_name":"Large Language Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098342","descriptor_name":"Large Language Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098342","descriptor_name":"Large Language Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000098342","descriptor_name":"Large Language Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011642","descriptor_name":"Publications","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011642","descriptor_name":"Publications","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.6c00286","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6c00286","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:42132373","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/42132373","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.8014549016952515,"display_name":"Quality Education","id":"https://metadata.un.org/sdg/4"}],"awards":[{"id":"https://openalex.org/G6019579804","display_name":null,"funder_award_id":"2025ZD0121905","funder_id":"https://openalex.org/F4320329860","funder_display_name":"National Science and Technology Major Project"}],"funders":[{"id":"https://openalex.org/F4320329860","display_name":"National Science and Technology Major Project","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":20,"referenced_works":["https://openalex.org/W791527587","https://openalex.org/W1975147762","https://openalex.org/W2033757486","https://openalex.org/W2529996553","https://openalex.org/W2747592475","https://openalex.org/W2937307539","https://openalex.org/W2966357564","https://openalex.org/W2968071222","https://openalex.org/W3177828909","https://openalex.org/W4284994407","https://openalex.org/W4285999563","https://openalex.org/W4306179830","https://openalex.org/W4385490607","https://openalex.org/W4389132751","https://openalex.org/W4389519108","https://openalex.org/W4389991792","https://openalex.org/W4390114957","https://openalex.org/W4404356490","https://openalex.org/W4416036529","https://openalex.org/W7160058679"],"related_works":[],"abstract_inverted_index":{"The":[0],"integration":[1,89],"of":[2,24,90,97],"multimodal":[3],"large":[4],"language":[5,23],"models":[6,80,105,122],"(MLLMs)":[7],"into":[8],"chemistry":[9],"promises":[10],"to":[11,18,39,81,151],"revolutionize":[12],"scientific":[13,48],"discovery,":[14],"yet":[15,130],"their":[16],"ability":[17],"comprehend":[19],"the":[20,140],"dense,":[21],"graphical":[22],"reactions":[25],"within":[26],"authentic":[27],"literature":[28],"remains":[29],"underexplored.":[30],"Here,":[31],"we":[32],"introduce":[33],"RxnBench,":[34],"a":[35,100],"multitiered":[36],"benchmark":[37],"designed":[38],"rigorously":[40],"evaluate":[41],"MLLMs":[42,98],"on":[43,135],"chemical":[44,115],"reaction":[45,72],"understanding":[46],"from":[47,69,84],"PDFs.":[49],"RxnBench":[50],"comprises":[51],"two":[52],"tasks:":[53],"Single-figure":[54],"QA":[55,76],"(SF-QA),":[56],"which":[57,78],"tests":[58],"fine-grained":[59],"visual":[60,145],"perception":[61],"and":[62,74,93,117,147],"mechanistic":[63],"reasoning":[64,125,149],"using":[65],"1525":[66],"questions":[67],"derived":[68],"305":[70],"curated":[71],"schemes,":[73,92],"Full-Document":[75],"(FD-QA),":[77],"challenges":[79],"synthesize":[82],"information":[83],"108":[85],"articles,":[86],"requiring":[87],"cross-modal":[88],"text,":[91,110],"tables.":[94],"Our":[95],"evaluation":[96],"reveals":[99],"critical":[101],"capability":[102],"gap:":[103],"while":[104],"excel":[106],"at":[107],"extracting":[108],"explicit":[109],"they":[111],"struggle":[112],"with":[113,123],"deep":[114],"logic":[116],"precise":[118],"structural":[119],"recognition.":[120],"Notably,":[121],"inference-time":[124],"significantly":[126],"outperform":[127],"standard":[128],"architectures,":[129],"none":[131],"achieve":[132],"50%":[133],"accuracy":[134],"FD-QA.":[136],"These":[137],"findings":[138],"underscore":[139],"urgent":[141],"need":[142],"for":[143],"domain-specific":[144],"encoders":[146],"stronger":[148],"engines":[150],"advance":[152],"autonomous":[153],"AI":[154],"chemists.":[155]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-07-20T07:56:41.581041","created_date":"2026-05-15T00:00:00"}