{"id":"https://openalex.org/W7156591633","doi":"https://doi.org/10.48550/arxiv.2604.23061","title":"C-MORAL: Controllable Multi-Objective Molecular Optimization with Reinforcement Alignment for LLMs","display_name":"C-MORAL: Controllable Multi-Objective Molecular Optimization with Reinforcement Alignment for LLMs","publication_year":2026,"publication_date":"2026-04-24","ids":{"openalex":"https://openalex.org/W7156591633","doi":"https://doi.org/10.48550/arxiv.2604.23061"},"language":null,"primary_location":{"id":"doi:10.48550/arxiv.2604.23061","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2604.23061","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":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.2604.23061","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5134782600","display_name":"Rui Gao","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Gao, Rui","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5134793756","display_name":"Youngseung Jeon","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jeon, Youngseung","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5134801788","display_name":"Swastik Roy","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Roy, Swastik","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028720148","display_name":"Morteza Ziyadi","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ziyadi, Morteza","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5134784527","display_name":"Xiang 'Anthony' Chen","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Chen, Xiang 'Anthony'","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/T11948","display_name":"Machine Learning in Materials Science","score":0.7129999995231628,"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":0.7129999995231628,"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":0.16189999878406525,"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/T12535","display_name":"Machine Learning and Data Classification","score":0.014600000344216824,"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/reinforcement-learning","display_name":"Reinforcement learning","score":0.7179999947547913},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.6779999732971191},{"id":"https://openalex.org/keywords/stability","display_name":"Stability (learning theory)","score":0.613099992275238},{"id":"https://openalex.org/keywords/code","display_name":"Code (set theory)","score":0.5820000171661377},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.5515000224113464},{"id":"https://openalex.org/keywords/language-model","display_name":"Language model","score":0.438400000333786}],"concepts":[{"id":"https://openalex.org/C97541855","wikidata":"https://www.wikidata.org/wiki/Q830687","display_name":"Reinforcement learning","level":2,"score":0.7179999947547913},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.6779999732971191},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6535000205039978},{"id":"https://openalex.org/C112972136","wikidata":"https://www.wikidata.org/wiki/Q7595718","display_name":"Stability (learning theory)","level":2,"score":0.613099992275238},{"id":"https://openalex.org/C2776760102","wikidata":"https://www.wikidata.org/wiki/Q5139990","display_name":"Code (set theory)","level":3,"score":0.5820000171661377},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.5515000224113464},{"id":"https://openalex.org/C137293760","wikidata":"https://www.wikidata.org/wiki/Q3621696","display_name":"Language model","level":2,"score":0.438400000333786},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4302999973297119},{"id":"https://openalex.org/C67203356","wikidata":"https://www.wikidata.org/wiki/Q1321905","display_name":"Reinforcement","level":2,"score":0.3862999975681305},{"id":"https://openalex.org/C2775924081","wikidata":"https://www.wikidata.org/wiki/Q55608371","display_name":"Control (management)","level":2,"score":0.3160000145435333},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3142000138759613},{"id":"https://openalex.org/C131584629","wikidata":"https://www.wikidata.org/wiki/Q4308705","display_name":"Coupling (piping)","level":2,"score":0.2863999903202057},{"id":"https://openalex.org/C125411270","wikidata":"https://www.wikidata.org/wiki/Q18653","display_name":"Encoding (memory)","level":2,"score":0.26899999380111694}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.48550/arxiv.2604.23061","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2604.23061","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":"doi:10.48550/arxiv.2604.23061","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2604.23061","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":false,"raw_source_name":null,"raw_type":"Preprint"},"sustainable_development_goals":[{"score":0.43592095375061035,"display_name":"Peace, Justice and strong institutions","id":"https://metadata.un.org/sdg/16"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"Large":[0],"language":[1],"models":[2,138],"(LLMs)":[3],"show":[4,62],"promise":[5],"for":[6,28,41],"molecular":[7,31,54,126,132],"optimization,":[8,37],"but":[9],"aligning":[10],"them":[11],"with":[12,128],"selective":[13],"and":[14,44,59,90,111,130,137],"competing":[15,53],"drug-design":[16],"constraints":[17],"remains":[18],"challenging.":[19],"We":[20],"propose":[21],"C-Moral,":[22],"a":[23],"reinforcement":[24],"learning":[25],"post-training":[26],"framework":[27],"controllable":[29],"multi-objective":[30],"optimization.":[32],"C-Moral":[33,64,77,119],"combines":[34],"group-based":[35],"relative":[36],"property":[38],"score":[39],"alignment":[40],"heterogeneous":[42],"objectives,":[43],"bottleneck-sensitive":[45],"non-linear":[46],"reward":[47],"aggregation":[48],"to":[49,124],"improve":[50],"stability":[51],"across":[52,108],"properties.":[55],"Experiments":[56],"on":[57,72,87,92],"C-MuMOInstruct":[58],"S$^2$-Bench":[60,100],"MolOpt":[61],"that":[63,118],"achieves":[65,78,104],"the":[66,79,105],"best":[67,80],"performance":[68],"among":[69],"compared":[70],"methods":[71],"both":[73],"benchmarks.":[74],"On":[75,99],"C-MuMOInstruct,":[76],"Success":[81],"Optimized":[82],"Rate":[83],"(SOR)":[84],"of":[85],"48.9\\%":[86],"in-domain":[88],"tasks":[89,94],"39.5\\%":[91],"out-of-domain":[93],"while":[95],"preserving":[96],"scaffold":[97],"similarity.":[98],"MolOpt,":[101],"it":[102],"also":[103],"strongest":[106],"results":[107,116],"LogP,":[109],"MR,":[110],"QED":[112],"optimization":[113],"tasks.":[114],"These":[115],"suggest":[117],"is":[120],"an":[121],"effective":[122],"way":[123],"align":[125],"LLMs":[127],"continuous":[129],"constrained":[131],"design":[133],"objectives.":[134],"Our":[135],"code":[136],"are":[139],"publicly":[140],"available":[141],"at":[142],"https://github.com/Rwigie/C-MORAL.":[143]},"counts_by_year":[],"updated_date":"2026-07-28T07:46:37.118299","created_date":"2026-04-29T00:00:00"}