{"id":"https://openalex.org/W7161601201","doi":"https://doi.org/10.48550/arxiv.2605.15354","title":"Controllable Molecular Generative Foundation Models","display_name":"Controllable Molecular Generative Foundation Models","publication_year":2026,"publication_date":"2026-05-14","ids":{"openalex":"https://openalex.org/W7161601201","doi":"https://doi.org/10.48550/arxiv.2605.15354"},"language":null,"primary_location":{"id":"doi:10.48550/arxiv.2605.15354","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2605.15354","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":"article"},"type":"preprint","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.48550/arxiv.2605.15354","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5136369326","display_name":"Yihan Zhu","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Zhu, Yihan","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5136413350","display_name":"Yuhan Liu","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Liu, Yuhan","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5136423528","display_name":"Weijiang Li","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Li, Weijiang","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5136426425","display_name":"Tengfei Luo","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Luo, Tengfei","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5136382001","display_name":"Meng Jiang","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jiang, Meng","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":5,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.7078999876976013,"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":0.7078999876976013,"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/T11273","display_name":"Advanced Graph Neural Networks","score":0.19830000400543213,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.018400000408291817,"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/reinforcement-learning","display_name":"Reinforcement learning","score":0.6262999773025513},{"id":"https://openalex.org/keywords/controllability","display_name":"Controllability","score":0.5975000262260437},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.5918999910354614},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.573199987411499},{"id":"https://openalex.org/keywords/bottleneck","display_name":"Bottleneck","score":0.47749999165534973},{"id":"https://openalex.org/keywords/foundation","display_name":"Foundation (evidence)","score":0.41620001196861267},{"id":"https://openalex.org/keywords/generator","display_name":"Generator (circuit theory)","score":0.3937999904155731}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7037000060081482},{"id":"https://openalex.org/C97541855","wikidata":"https://www.wikidata.org/wiki/Q830687","display_name":"Reinforcement learning","level":2,"score":0.6262999773025513},{"id":"https://openalex.org/C48209547","wikidata":"https://www.wikidata.org/wiki/Q1331104","display_name":"Controllability","level":2,"score":0.5975000262260437},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.5918999910354614},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.573199987411499},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.49050000309944153},{"id":"https://openalex.org/C2780513914","wikidata":"https://www.wikidata.org/wiki/Q18210350","display_name":"Bottleneck","level":2,"score":0.47749999165534973},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.46970000863075256},{"id":"https://openalex.org/C2780966255","wikidata":"https://www.wikidata.org/wiki/Q5474306","display_name":"Foundation (evidence)","level":2,"score":0.41620001196861267},{"id":"https://openalex.org/C2780992000","wikidata":"https://www.wikidata.org/wiki/Q17016113","display_name":"Generator (circuit theory)","level":3,"score":0.3937999904155731},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3935999870300293},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.31690001487731934},{"id":"https://openalex.org/C2780451532","wikidata":"https://www.wikidata.org/wiki/Q759676","display_name":"Task (project management)","level":2,"score":0.3124000132083893},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.3052999973297119},{"id":"https://openalex.org/C165696696","wikidata":"https://www.wikidata.org/wiki/Q11287","display_name":"Exploit","level":2,"score":0.29499998688697815},{"id":"https://openalex.org/C177769412","wikidata":"https://www.wikidata.org/wiki/Q278090","display_name":"Prior probability","level":3,"score":0.28110000491142273},{"id":"https://openalex.org/C36299963","wikidata":"https://www.wikidata.org/wiki/Q1369844","display_name":"Observability","level":2,"score":0.27379998564720154}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.48550/arxiv.2605.15354","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2605.15354","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":"article"}],"best_oa_location":{"id":"doi:10.48550/arxiv.2605.15354","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2605.15354","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":"article"},"sustainable_development_goals":[{"score":0.4365432560443878,"id":"https://metadata.un.org/sdg/16","display_name":"Peace, Justice and strong institutions"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"Despite":[0],"the":[1,46,99,135,165],"success":[2],"of":[3,101],"foundation":[4],"models":[5,42],"in":[6,121],"language":[7],"and":[8,51,104,115,138],"vision,":[9],"molecular":[10],"graph":[11,40,69,76],"generation":[12],"still":[13],"lacks":[14],"a":[15,30,66,74],"unified":[16,67],"framework":[17],"for":[18,34],"heterogeneous":[19,111],"design":[20],"tasks":[21],"with":[22,65,164,171],"reliable":[23],"controllability.":[24],"While":[25],"reinforcement":[26],"learning":[27,73],"(RL)":[28],"offers":[29],"natural":[31],"post-training":[32],"mechanism":[33],"task-specific":[35,173],"optimization,":[36],"applying":[37],"it":[38],"to":[39,131,134,156],"generative":[41],"is":[43],"hindered":[44],"by":[45,129,159],"vast":[47],"atom-wise":[48],"action":[49],"spaces":[50],"chemically":[52,93],"invalid":[53],"intermediate":[54],"states.":[55],"We":[56,96,149],"propose":[57],"\\textbf{Co}ntrollable":[58],"\\textbf{Mole}cular":[59],"Generative":[60],"Foundation":[61],"Models":[62],"(CoMole),":[63],"built":[64],"motif-aware":[68,75,106],"diffusion":[70],"pipeline.":[71],"By":[72],"space,":[77],"CoMole":[78,118,153],"transfers":[79,154],"pretrained":[80],"structural":[81],"priors":[82],"into":[83],"controllable":[84],"generation,":[85],"where":[86],"RL":[87,103],"optimizes":[88],"conditional":[89],"reverse":[90],"policies":[91],"over":[92],"meaningful":[94],"decisions.":[95],"theoretically":[97],"characterize":[98],"bottleneck":[100],"atom-level":[102],"justify":[105],"policy":[107],"optimization.":[108],"Across":[109],"three":[110],"benchmarks":[112],"spanning":[113],"materials":[114],"drug":[116],"discovery,":[117],"ranks":[119],"first":[120],"controllability":[122,155],"on":[123],"all":[124],"nine":[125],"targets,":[126],"reduces":[127],"MAE":[128],"up":[130],"48.2%":[132],"relative":[133],"strongest":[136],"baselines,":[137],"maintains":[139],"validity":[140],"above":[141],"0.94":[142],"without":[143],"rule-based":[144],"correction":[145],"or":[146],"post-hoc":[147],"filtering.":[148],"further":[150],"show":[151],"that":[152],"unseen":[157],"properties":[158],"optimizing":[160],"only":[161],"task":[162],"embeddings":[163],"generator":[166],"frozen,":[167],"achieving":[168],"performance":[169],"competitive":[170],"strong":[172],"baselines.":[174]},"counts_by_year":[],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2026-05-19T00:00:00"}