{"id":"https://openalex.org/W7164562790","doi":"https://doi.org/10.48550/arxiv.2606.13477","title":"SupraBench: A Benchmark for Supramolecular Chemistry","display_name":"SupraBench: A Benchmark for Supramolecular Chemistry","publication_year":2026,"publication_date":"2026-06-11","ids":{"openalex":"https://openalex.org/W7164562790","doi":"https://doi.org/10.48550/arxiv.2606.13477"},"language":null,"primary_location":{"id":"doi:10.48550/arxiv.2606.13477","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2606.13477","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.2606.13477","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5069632856","display_name":"Tianyi Ma","orcid":"https://orcid.org/0000-0002-1042-8700"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ma, Tianyi","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5138499618","display_name":"Yijun Ma","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ma, Yijun","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5138522854","display_name":"Zehong Wang","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Wang, Zehong","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036004451","display_name":"Weixiang Sun","orcid":"https://orcid.org/0000-0001-6964-8313"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Sun, Weixiang","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5138550177","display_name":"Ziming Li","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Li, Ziming","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5138537656","display_name":"Connor R. Schmidt","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Schmidt, Connor R.","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022275632","display_name":"Chuxu Zhang","orcid":"https://orcid.org/0000-0002-8349-7926"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Zhang, Chuxu","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5138555913","display_name":"Matthew J. Webber","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Webber, Matthew J.","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5030866270","display_name":"Y. Ye","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ye, Yanfang","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/T10578","display_name":"Supramolecular Chemistry and Complexes","score":0.7997999787330627,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10578","display_name":"Supramolecular Chemistry and Complexes","score":0.7997999787330627,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11419","display_name":"Supramolecular Self-Assembly in Materials","score":0.05649999901652336,"subfield":{"id":"https://openalex.org/subfields/2502","display_name":"Biomaterials"},"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.04540000110864639,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/supramolecular-chemistry","display_name":"Supramolecular chemistry","score":0.8691999912261963},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.7141000032424927},{"id":"https://openalex.org/keywords/adaptation","display_name":"Adaptation (eye)","score":0.4431000053882599},{"id":"https://openalex.org/keywords/task","display_name":"Task (project management)","score":0.4368000030517578},{"id":"https://openalex.org/keywords/domain","display_name":"Domain (mathematical analysis)","score":0.40209999680519104}],"concepts":[{"id":"https://openalex.org/C93275456","wikidata":"https://www.wikidata.org/wiki/Q756449","display_name":"Supramolecular chemistry","level":3,"score":0.8691999912261963},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.7141000032424927},{"id":"https://openalex.org/C139807058","wikidata":"https://www.wikidata.org/wiki/Q352374","display_name":"Adaptation (eye)","level":2,"score":0.4431000053882599},{"id":"https://openalex.org/C2780451532","wikidata":"https://www.wikidata.org/wiki/Q759676","display_name":"Task (project management)","level":2,"score":0.4368000030517578},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4327999949455261},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4284999966621399},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.4278999865055084},{"id":"https://openalex.org/C36503486","wikidata":"https://www.wikidata.org/wiki/Q11235244","display_name":"Domain (mathematical analysis)","level":2,"score":0.40209999680519104},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.2635999917984009},{"id":"https://openalex.org/C2776434776","wikidata":"https://www.wikidata.org/wiki/Q19246213","display_name":"Domain adaptation","level":3,"score":0.24529999494552612}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.48550/arxiv.2606.13477","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2606.13477","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.2606.13477","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2606.13477","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":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"Supramolecular":[0,73,117],"chemistry,":[1],"which":[2],"includes":[3],"the":[4,71,126,129,170],"study":[5],"of":[6,22,116,137],"non-covalent":[7],"host-guest":[8,16,50,98],"assemblies,":[9],"has":[10],"advanced":[11],"various":[12],"applications.":[13],"However,":[14],"designing":[15],"systems":[17],"remains":[18],"time-consuming,":[19],"requiring":[20],"days":[21],"dry-lab":[23],"verification":[24],"per":[25],"candidate":[26],"pair.":[27],"Although":[28],"LLMs":[29,48,79,141,145],"have":[30],"emerged":[31],"as":[32],"a":[33,112,134],"fast":[34],"alternative":[35],"with":[36,66],"strong":[37],"performance":[38],"on":[39],"molecular":[40,106],"binding":[41,58,90],"tasks,":[42,56,88],"no":[43],"benchmark":[44,133,195],"currently":[45],"systematically":[46],"evaluates":[47],"for":[49,105],"reasoning":[51],"across":[52,149,175],"fundamental":[53,87],"supramolecular":[54,130,188],"chemistry":[55,81,118,189],"e.g.,":[57],"affinity":[59,91],"prediction.":[60],"To":[61],"this":[62],"end,":[63],"we":[64,84],"collaborate":[65],"domain":[67],"experts":[68],"to":[69,77,124,128,159],"release":[70,110],"first":[72],"Benchmark,":[74],"called":[75],"SupraBench,":[76],"evaluate":[78],"in":[80,186],"reasoning.":[82,190],"Specifically,":[83],"design":[85],"four":[86],"i.e.,":[89],"prediction,":[92],"top-binder":[93],"selection,":[94],"solvent":[95],"identification,":[96],"and":[97,139,142,194],"description,":[99],"plus":[100],"an":[101],"auxiliary":[102],"vision-based":[103],"task":[104,176],"identification.":[107],"We":[108,132],"also":[109],"SupraPMC,":[111],"curated":[113],"16M-token":[114],"corpus":[115],"articles":[119],"distilled":[120],"from":[121],"Europe":[122],"PMC,":[123],"support":[125],"adaptation":[127,153],"domain.":[131],"broad":[135],"range":[136],"open":[138],"proprietary":[140],"find":[143],"that":[144,182],"leave":[146],"substantial":[147],"headroom":[148],"all":[150],"tasks.":[151],"Domain":[152],"pretraining":[154],"over":[155],"SupraPMC":[156],"transfers":[157],"cleanly":[158],"in-distribution":[160],"regression":[161],"but":[162],"trades":[163],"off":[164],"against":[165],"strict":[166],"letter-format":[167],"output.":[168],"Moreover,":[169],"difficulty":[171],"profile":[172],"differs":[173],"sharply":[174],"families,":[177],"revealing":[178],"distinct":[179],"failure":[180],"modes":[181],"indicate":[183],"specific":[184],"gaps":[185],"current":[187],"Our":[191],"source":[192],"codes":[193],"datasets":[196],"are":[197],"available":[198],"at":[199],"https://github.com/Tianyi-Billy-Ma/SupraBench.":[200]},"counts_by_year":[],"updated_date":"2026-07-01T06:00:48.157686","created_date":"2026-06-13T00:00:00"}
