{"id":"https://openalex.org/W7162148170","doi":"https://doi.org/10.48550/arxiv.2605.21740","title":"SMDD-Bench: Can LLMs Solve Real-World Small Molecule Drug Design Tasks?","display_name":"SMDD-Bench: Can LLMs Solve Real-World Small Molecule Drug Design Tasks?","publication_year":2026,"publication_date":"2026-05-20","ids":{"openalex":"https://openalex.org/W7162148170","doi":"https://doi.org/10.48550/arxiv.2605.21740"},"language":null,"primary_location":{"id":"doi:10.48550/arxiv.2605.21740","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2605.21740","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.2605.21740","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5124414157","display_name":"Kevin Han","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Han, Kevin","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024362813","display_name":"Rui Zhang","orcid":"https://orcid.org/0009-0002-7800-2770"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Zhang, Renfei","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5136736841","display_name":"Kathy Wei","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Wei, Kathy","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5114343368","display_name":"Hamed Mahdavi","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Mahdavi, Hamed","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5119958658","display_name":"Niloofar Mireshghallah","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Mireshghallah, Niloofar","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5136802321","display_name":"Amir Farimani","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Farimani, Amir Barati","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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9272000193595886,"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"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9272000193595886,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.01679999940097332,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.012799999676644802,"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/benchmark","display_name":"Benchmark (surveying)","score":0.6651999950408936},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.6552000045776367},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.6406000256538391},{"id":"https://openalex.org/keywords/task","display_name":"Task (project management)","score":0.619700014591217},{"id":"https://openalex.org/keywords/oracle","display_name":"Oracle","score":0.524399995803833},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.48919999599456787},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.45010000467300415},{"id":"https://openalex.org/keywords/simple","display_name":"Simple (philosophy)","score":0.39309999346733093}],"concepts":[{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.6651999950408936},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.6552000045776367},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.6406000256538391},{"id":"https://openalex.org/C2780451532","wikidata":"https://www.wikidata.org/wiki/Q759676","display_name":"Task (project management)","level":2,"score":0.619700014591217},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5805000066757202},{"id":"https://openalex.org/C55166926","wikidata":"https://www.wikidata.org/wiki/Q2892946","display_name":"Oracle","level":2,"score":0.524399995803833},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.48919999599456787},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.45010000467300415},{"id":"https://openalex.org/C2780586882","wikidata":"https://www.wikidata.org/wiki/Q7520643","display_name":"Simple (philosophy)","level":2,"score":0.39309999346733093},{"id":"https://openalex.org/C31395832","wikidata":"https://www.wikidata.org/wiki/Q1318674","display_name":"Testbed","level":2,"score":0.387800008058548},{"id":"https://openalex.org/C49937458","wikidata":"https://www.wikidata.org/wiki/Q2599292","display_name":"Probabilistic logic","level":2,"score":0.3831000030040741},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.3547999858856201},{"id":"https://openalex.org/C28719098","wikidata":"https://www.wikidata.org/wiki/Q44946","display_name":"Point (geometry)","level":2,"score":0.3418000042438507},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3402000069618225},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.33009999990463257},{"id":"https://openalex.org/C2776904630","wikidata":"https://www.wikidata.org/wiki/Q356336","display_name":"Adept","level":3,"score":0.32260000705718994},{"id":"https://openalex.org/C189430467","wikidata":"https://www.wikidata.org/wiki/Q7293293","display_name":"Ranking (information retrieval)","level":2,"score":0.3197000026702881},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.31779998540878296},{"id":"https://openalex.org/C2777494893","wikidata":"https://www.wikidata.org/wiki/Q4781752","display_name":"Approved drug","level":3,"score":0.31630000472068787},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.30399999022483826},{"id":"https://openalex.org/C64543145","wikidata":"https://www.wikidata.org/wiki/Q162942","display_name":"Intersection (aeronautics)","level":2,"score":0.2955000102519989},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.28029999136924744},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.2689000070095062},{"id":"https://openalex.org/C171268870","wikidata":"https://www.wikidata.org/wiki/Q1486676","display_name":"GRASP","level":2,"score":0.26339998841285706},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.2587999999523163},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.25619998574256897}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.48550/arxiv.2605.21740","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2605.21740","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.2605.21740","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2605.21740","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":[{"display_name":"Partnerships for the goals","score":0.44870874285697937,"id":"https://metadata.un.org/sdg/17"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"LLM":[0,13,58,178],"agents":[1,14,59,179],"have":[2],"incredible":[3],"potential":[4],"for":[5,39,180],"scientific":[6],"discovery":[7],"applications.":[8],"However,":[9],"the":[10,55,113,153,172],"performance":[11],"of":[12,57,74,102,138,161],"on":[15,60],"real-world,":[16],"small":[17,61],"molecule":[18,62],"drug":[19,184],"design":[20],"(SMDD)":[21],"tasks":[22,97],"across":[23],"diverse":[24],"chemistries":[25],"and":[26,93,105,120,123,130,146,150,176],"targets":[27],"is":[28],"unclear.":[29],"Current":[30],"evaluation":[31,56],"methods":[32],"are":[33],"either":[34],"ad":[35],"hoc,":[36],"too":[37],"simple":[38],"real-world":[40],"discovery,":[41],"limited":[42,136],"in":[43],"scale,":[44],"or":[45],"restricted":[46],"to":[47,53,170],"single-turn":[48],"question":[49],"answering.":[50],"In":[51],"effort":[52],"standardize":[54],"design,":[63],"we":[64],"introduce":[65],"SMDD-Bench,":[66],"a":[67,99,135,167,188],"challenging,":[68],"multi-turn,":[69],"long-horizon":[70],"agentic":[71],"benchmark":[72,114,142],"consisting":[73],"502":[75],"guaranteed-solvable":[76],"task":[77,81],"instances":[78],"spanning":[79],"5":[80],"types:":[82],"2D":[83],"Pharmacophore":[84],"Identification,":[85],"Interaction":[86],"Point":[87],"Discovery,":[88],"Scaffold":[89],"Hopping,":[90],"Lead":[91],"Optimization,":[92],"Fragment":[94],"Assembly.":[95],"SMDD-Bench":[96,165],"span":[98],"wide":[100],"region":[101],"chemical":[103,119],"space":[104],"involve":[106],"102":[107],"unique":[108],"protein":[109],"targets.":[110],"Completely":[111],"solving":[112],"would":[115],"require":[116],"having":[117],"strong":[118],"biological":[121],"reasoning":[122],"3D":[124],"intuition,":[125],"understanding":[126],"specialized":[127],"tool":[128],"use,":[129],"displaying":[131],"planning":[132],"expertise":[133],"over":[134],"number":[137],"oracle":[139],"calls.":[140],"We":[141,163,186],"7":[143],"frontier":[144],"open":[145],"closed":[147],"source":[148],"LLMs":[149],"find":[151],"even":[152],"most":[154],"performant":[155],"LLM,":[156],"GPT5.4,":[157],"solves":[158],"only":[159],"40.2\\%":[160],"tasks.":[162],"hope":[164],"provides":[166],"standardized":[168],"testbed":[169],"invigorate":[171],"field":[173],"towards":[174],"training":[175],"evaluating":[177],"fully":[181],"autonomous":[182],"computational":[183],"design.":[185],"host":[187],"public":[189],"leaderboard":[190],"at":[191],"smddbench.com":[192],".":[193]},"counts_by_year":[],"updated_date":"2026-07-01T06:00:48.157686","created_date":"2026-05-23T00:00:00"}
