{"id":"https://openalex.org/W7133953733","doi":"https://doi.org/10.48550/arxiv.2603.03655","title":"Mozi: Governed Autonomy for Drug Discovery LLM Agents","display_name":"Mozi: Governed Autonomy for Drug Discovery LLM Agents","publication_year":2026,"publication_date":"2026-03-04","ids":{"openalex":"https://openalex.org/W7133953733","doi":"https://doi.org/10.48550/arxiv.2603.03655"},"language":null,"primary_location":{"id":"pmh:doi:10.48550/arxiv.2603.03655","is_oa":true,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4406922384","display_name":"Open MIND","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"},"type":"article","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":null,"any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5128146989","display_name":"He Cao","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Cao, He","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5128203022","display_name":"Siyu Liu","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Liu, Siyu","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5128173346","display_name":"Fan Zhang","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Zhang, Fan","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5128203183","display_name":"Zijing Liu","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Liu, Zijing","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5128198908","display_name":"Hao Li (31608)","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Li, Hao","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5128172590","display_name":"Bin Feng","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Feng, Bin","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112455762","display_name":"Shengyuan Bai","orcid":"https://orcid.org/0000-0002-9922-0278"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Bai, Shengyuan","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027480831","display_name":"Leqing Chen","orcid":"https://orcid.org/0000-0002-4984-965X"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Chen, Leqing","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004238013","display_name":"Kai Xie","orcid":"https://orcid.org/0000-0002-9090-8383"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Xie, Kai","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5128196949","display_name":"Yu Li","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Li, Yu","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":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.17778776,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"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":0.31520000100135803,"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":0.31520000100135803,"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/T11986","display_name":"Scientific Computing and Data Management","score":0.27160000801086426,"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"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.14800000190734863,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/robustness","display_name":"Robustness (evolution)","score":0.6456000208854675},{"id":"https://openalex.org/keywords/flexibility","display_name":"Flexibility (engineering)","score":0.6003999710083008},{"id":"https://openalex.org/keywords/hierarchy","display_name":"Hierarchy","score":0.4537000060081482},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.42329999804496765},{"id":"https://openalex.org/keywords/action","display_name":"Action (physics)","score":0.37439998984336853},{"id":"https://openalex.org/keywords/identification","display_name":"Identification (biology)","score":0.36809998750686646},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.35350000858306885},{"id":"https://openalex.org/keywords/orchestration","display_name":"Orchestration","score":0.3467999994754791}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6715999841690063},{"id":"https://openalex.org/C63479239","wikidata":"https://www.wikidata.org/wiki/Q7353546","display_name":"Robustness (evolution)","level":3,"score":0.6456000208854675},{"id":"https://openalex.org/C2780598303","wikidata":"https://www.wikidata.org/wiki/Q65921492","display_name":"Flexibility (engineering)","level":2,"score":0.6003999710083008},{"id":"https://openalex.org/C31170391","wikidata":"https://www.wikidata.org/wiki/Q188619","display_name":"Hierarchy","level":2,"score":0.4537000060081482},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.42329999804496765},{"id":"https://openalex.org/C112930515","wikidata":"https://www.wikidata.org/wiki/Q4389547","display_name":"Risk analysis (engineering)","level":1,"score":0.41760000586509705},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.39079999923706055},{"id":"https://openalex.org/C2780791683","wikidata":"https://www.wikidata.org/wiki/Q846785","display_name":"Action (physics)","level":2,"score":0.37439998984336853},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.36809998750686646},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.35350000858306885},{"id":"https://openalex.org/C199168358","wikidata":"https://www.wikidata.org/wiki/Q3367000","display_name":"Orchestration","level":3,"score":0.3467999994754791},{"id":"https://openalex.org/C2779227376","wikidata":"https://www.wikidata.org/wiki/Q6505497","display_name":"Layer (electronics)","level":2,"score":0.34130001068115234},{"id":"https://openalex.org/C65414064","wikidata":"https://www.wikidata.org/wiki/Q484105","display_name":"Autonomy","level":2,"score":0.3224000036716461},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.3208000063896179},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.3125},{"id":"https://openalex.org/C105339364","wikidata":"https://www.wikidata.org/wiki/Q2297740","display_name":"Software deployment","level":2,"score":0.29490000009536743},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.28999999165534973},{"id":"https://openalex.org/C160145156","wikidata":"https://www.wikidata.org/wiki/Q778586","display_name":"Executable","level":2,"score":0.28929999470710754},{"id":"https://openalex.org/C13687954","wikidata":"https://www.wikidata.org/wiki/Q4826847","display_name":"Autonomous agent","level":2,"score":0.289000004529953},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.26809999346733093},{"id":"https://openalex.org/C39389867","wikidata":"https://www.wikidata.org/wiki/Q380767","display_name":"Corporate governance","level":2,"score":0.2680000066757202},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.2680000066757202},{"id":"https://openalex.org/C38652104","wikidata":"https://www.wikidata.org/wiki/Q3510521","display_name":"Computer security","level":1,"score":0.2653999924659729},{"id":"https://openalex.org/C2780440489","wikidata":"https://www.wikidata.org/wiki/Q5227278","display_name":"Data-driven","level":2,"score":0.26499998569488525},{"id":"https://openalex.org/C2775945657","wikidata":"https://www.wikidata.org/wiki/Q381442","display_name":"Structuring","level":2,"score":0.2567000091075897},{"id":"https://openalex.org/C2777742833","wikidata":"https://www.wikidata.org/wiki/Q1964083","display_name":"Reciprocal","level":2,"score":0.2549999952316284}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:doi:10.48550/arxiv.2603.03655","is_oa":true,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4406922384","display_name":"Open MIND","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"},{"id":"doi:10.48550/arxiv.2603.03655","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2603.03655","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,"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":null,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:doi:10.48550/arxiv.2603.03655","is_oa":true,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4406922384","display_name":"Open MIND","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"},"sustainable_development_goals":[{"score":0.657767653465271,"display_name":"No poverty","id":"https://metadata.un.org/sdg/1"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"Tool-augmented":[0],"large":[1],"language":[2],"model":[3],"(LLM)":[4],"agents":[5,40],"promise":[6],"to":[7,93,114,134,166,199],"unify":[8],"scientific":[9,136],"reasoning":[10,149],"with":[11,70],"computation,":[12],"yet":[13],"their":[14],"deployment":[15],"in":[16,212],"high-stakes":[17],"domains":[18],"like":[19],"drug":[20,107],"discovery":[21,108],"is":[22],"bottlenecked":[23],"by":[24],"two":[25],"critical":[26],"barriers:":[27],"unconstrained":[28],"tool-use":[29],"governance":[30],"and":[31,97,129,163,208],"poor":[32],"long-horizon":[33,156],"reliability.":[34],"In":[35],"dependency-heavy":[36],"pharmaceutical":[37],"pipelines,":[38],"autonomous":[39],"often":[41],"drift":[42],"into":[43,51,223],"irreproducible":[44],"trajectories,":[45],"where":[46],"early-stage":[47],"hallucinations":[48],"multiplicatively":[49],"compound":[50],"downstream":[52],"failures.":[53],"To":[54],"overcome":[55],"this,":[56],"we":[57,195],"present":[58],"Mozi,":[59],"a":[60,82,176,220,224],"dual-layer":[61],"architecture":[62],"that":[63,86],"bridges":[64],"the":[65,71,144,217],"flexibility":[66],"of":[67,74,147],"generative":[68],"AI":[69],"deterministic":[72],"rigor":[73],"computational":[75],"biology.":[76],"Layer":[77,101],"A":[78],"(Control":[79],"Plane)":[80,104],"establishes":[81],"governed":[83,226],"supervisor--worker":[84],"hierarchy":[85],"enforces":[87],"role-based":[88],"tool":[89],"isolation,":[90],"limits":[91],"execution":[92,154],"constrained":[94],"action":[95],"spaces,":[96,203],"drives":[98],"reflection-based":[99],"replanning.":[100],"B":[102],"(Workflow":[103],"operationalizes":[105],"canonical":[106],"stages":[109],"--":[110,117],"from":[111,219],"Target":[112],"Identification":[113],"Lead":[115],"Optimization":[116],"as":[118],"stateful,":[119],"composable":[120],"skill":[121],"graphs.":[122],"This":[123],"layer":[124],"integrates":[125],"strict":[126],"data":[127],"contracts":[128],"strategic":[130],"human-in-the-loop":[131],"(HITL)":[132],"checkpoints":[133],"safeguard":[135],"validity":[137],"at":[138],"high-uncertainty":[139],"decision":[140],"boundaries.":[141],"Operating":[142],"on":[143,174],"design":[145],"principle":[146],"``free-form":[148],"for":[150,155,179],"safe":[151],"tasks,":[152],"structured":[153],"pipelines,''":[157],"Mozi":[158,173],"provides":[159],"built-in":[160],"robustness":[161],"mechanisms":[162],"trace-level":[164],"audibility":[165],"completely":[167],"mitigate":[168],"error":[169],"accumulation.":[170],"We":[171],"evaluate":[172],"PharmaBench,":[175],"curated":[177],"benchmark":[178],"biomedical":[180],"agents,":[181],"demonstrating":[182],"superior":[183],"orchestration":[184],"accuracy":[185],"over":[186],"existing":[187],"baselines.":[188],"Furthermore,":[189],"through":[190],"end-to-end":[191],"therapeutic":[192],"case":[193],"studies,":[194],"demonstrate":[196],"Mozi's":[197],"ability":[198],"navigate":[200],"massive":[201],"chemical":[202],"enforce":[204],"stringent":[205],"toxicity":[206],"filters,":[207],"generate":[209],"highly":[210],"competitive":[211],"silico":[213],"candidates,":[214],"effectively":[215],"transforming":[216],"LLM":[218],"fragile":[221],"conversationalist":[222],"reliable,":[225],"co-scientist.":[227]},"counts_by_year":[],"updated_date":"2026-07-28T07:46:37.118299","created_date":"2026-03-06T00:00:00"}