{"id":"https://openalex.org/W4407424308","doi":"https://doi.org/10.48550/arxiv.2502.07237","title":"DrugImproverGPT: A Large Language Model for Drug Optimization with Fine-Tuning via Structured Policy Optimization","display_name":"DrugImproverGPT: A Large Language Model for Drug Optimization with Fine-Tuning via Structured Policy Optimization","publication_year":2025,"publication_date":"2025-02-11","ids":{"openalex":"https://openalex.org/W4407424308","doi":"https://doi.org/10.48550/arxiv.2502.07237"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2502.07237","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2502.07237","pdf_url":"https://arxiv.org/pdf/2502.07237","source":{"id":"https://openalex.org/S4393918464","display_name":"ArXiv.org","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"type":"preprint","indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2502.07237","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100400563","display_name":"Xuefeng Liu","orcid":"https://orcid.org/0000-0003-2705-8731"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Liu, Xuefeng","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080458723","display_name":"Songhao Jiang","orcid":"https://orcid.org/0000-0001-6329-1624"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jiang, Songhao","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100325175","display_name":"Siyu Chen","orcid":"https://orcid.org/0000-0002-5726-8345"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Chen, Siyu","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":null,"display_name":"Yang, Zhuoran","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Yang, Zhuoran","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042263078","display_name":"Y. Q. Chen","orcid":"https://orcid.org/0009-0002-7350-7091"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Chen, Yuxin","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032231503","display_name":"Ian Foster","orcid":"https://orcid.org/0000-0003-2129-5269"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Foster, Ian","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5055879343","display_name":"Rick Stevens","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Stevens, Rick","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5100400563"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":1,"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":0.9114000201225281,"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":0.9114000201225281,"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/computer-science","display_name":"Computer science","score":0.5778215527534485}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5778215527534485}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2502.07237","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2502.07237","pdf_url":"https://arxiv.org/pdf/2502.07237","source":{"id":"https://openalex.org/S4393918464","display_name":"ArXiv.org","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2502.07237","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2502.07237","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":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2502.07237","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2502.07237","pdf_url":"https://arxiv.org/pdf/2502.07237","source":{"id":"https://openalex.org/S4393918464","display_name":"ArXiv.org","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1489425746","display_name":null,"funder_award_id":"DE-AC05-00OR22725","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G1527848044","display_name":null,"funder_award_id":"89233218CNA000001","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G1645119126","display_name":null,"funder_award_id":"AC05-00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G1719536385","display_name":null,"funder_award_id":"DE-AC05-00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G1751644051","display_name":null,"funder_award_id":"DE-AC02-06CH11357","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G2777053550","display_name":null,"funder_award_id":"AC02-06CH11357","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G3232922872","display_name":null,"funder_award_id":"17-SC-20-SC","funder_id":"https://openalex.org/F4320332369","funder_display_name":"National Nuclear Security Administration"},{"id":"https://openalex.org/G3318903820","display_name":null,"funder_award_id":"DE-AC02-06CH11357","funder_id":"https://openalex.org/F4320332369","funder_display_name":"National Nuclear Security Administration"},{"id":"https://openalex.org/G4327825534","display_name":null,"funder_award_id":"DE-AC05-00OR22725","funder_id":"https://openalex.org/F4320332369","funder_display_name":"National Nuclear Security Administration"},{"id":"https://openalex.org/G498139845","display_name":null,"funder_award_id":"DE-AC02","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G574795485","display_name":null,"funder_award_id":"DE-AC52-07NA27344","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G5783643890","display_name":null,"funder_award_id":"DE-AC02-06-CH11357","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G6495930337","display_name":null,"funder_award_id":"DE-AC05-00OR22725","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G6558272803","display_name":null,"funder_award_id":"DE-AC02","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G6697335305","display_name":"Collaborative Research: RI: Small: Active Curriculum and Environment Design for Reinforcement Learning","funder_award_id":"2332475","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G6848031779","display_name":null,"funder_award_id":"06CH11357","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G6859237865","display_name":null,"funder_award_id":"17-SC-20-SC","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G6918803902","display_name":null,"funder_award_id":"06CH11357","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G6995210142","display_name":null,"funder_award_id":"89233218CNA000001","funder_id":"https://openalex.org/F4320332369","funder_display_name":"National Nuclear Security Administration"},{"id":"https://openalex.org/G70659677","display_name":null,"funder_award_id":"89233218CNA000001","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G7351994996","display_name":null,"funder_award_id":"DE-AC02-06CH11357","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G7640496707","display_name":null,"funder_award_id":"75N91019D00024","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G7806955302","display_name":null,"funder_award_id":"DE-AC52-07NA27344","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G7995982022","display_name":null,"funder_award_id":"DE-AC05","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G8143874970","display_name":null,"funder_award_id":"AC02-06CH11357","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G8253304997","display_name":null,"funder_award_id":"17-SC-20-SC","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G8269158468","display_name":null,"funder_award_id":"AC05-00OR22725","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G8374966015","display_name":null,"funder_award_id":"AC52-07NA27344","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G8659807574","display_name":null,"funder_award_id":"89233218CNA000001","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G8906985441","display_name":null,"funder_award_id":"00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G8985754690","display_name":"Collaborative Research: RI: Small: Foundations of Few-Round Active Learning","funder_award_id":"2313131","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G8996474751","display_name":"A Statistical Foundation of In-Context Learning and Chain-of-Thought Prompting with Large Language Models","funder_award_id":"2413243","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G969889393","display_name":null,"funder_award_id":"DE-AC02-","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"},{"id":"https://openalex.org/F4320332359","display_name":"Office of Science","ror":"https://ror.org/00mmn6b08"},{"id":"https://openalex.org/F4320332369","display_name":"National Nuclear Security Administration","ror":"https://ror.org/03sk1we31"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4407424308.pdf"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W4391913857","https://openalex.org/W2358668433","https://openalex.org/W4396701345","https://openalex.org/W2376932109","https://openalex.org/W2001405890","https://openalex.org/W4396696052"],"abstract_inverted_index":{"Finetuning":[0],"a":[1,25,32,78,85,99,152],"Large":[2],"Language":[3],"Model":[4],"(LLM)":[5],"is":[6,57,93],"crucial":[7],"for":[8,68,81,102],"generating":[9],"results":[10],"towards":[11],"specific":[12],"objectives.":[13,122],"This":[14,55,96],"research":[15],"delves":[16],"into":[17],"the":[18,39,47,52,104,110,113,117,163],"realm":[19],"of":[20,51,59,112,126,155],"drug":[21,33,41,74,82,165],"optimization":[22,34,83],"and":[23,71,84,143,157,171],"introduce":[24],"novel":[26,86],"reinforcement":[27],"learning":[28],"algorithm":[29,97],"to":[30],"finetune":[31],"LLM-based":[35,105],"generative":[36,106],"model,":[37],"enhancing":[38],"original":[40,53,164],"across":[42,166],"target":[43,167],"objectives,":[44],"while":[45],"retains":[46],"beneficial":[48],"chemical":[49],"properties":[50],"drug.":[54],"work":[56],"comprised":[58],"two":[60],"primary":[61],"components:":[62],"(1)":[63],"DrugImprover:":[64],"A":[65,124],"framework":[66],"tailored":[67],"improving":[69,162],"robustness":[70],"efficiency":[72],"in":[73,161],"optimization.":[75],"It":[76],"includes":[77],"LLM":[79],"designed":[80],"Structured":[87],"Policy":[88],"Optimization":[89],"(SPO)":[90],"algorithm,":[91],"which":[92],"theoretically":[94],"grounded.":[95],"offers":[98],"unique":[100],"perspective":[101],"fine-tuning":[103],"model":[107],"by":[108],"aligning":[109],"improvement":[111],"generated":[114],"molecule":[115,119],"with":[116,131,140],"input":[118],"under":[120],"desired":[121],"(2)":[123],"dataset":[125,172],"1":[127],"million":[128],"compounds,":[129],"each":[130],"OEDOCK":[132],"docking":[133],"scores":[134],"on":[135],"5":[136],"human":[137],"proteins":[138],"associated":[139],"cancer":[141],"cells":[142],"24":[144],"binding":[145],"sites":[146],"from":[147],"SARS-CoV-2":[148],"virus.":[149],"We":[150],"conduct":[151],"comprehensive":[153],"evaluation":[154],"SPO":[156],"demonstrate":[158],"its":[159],"effectiveness":[160],"properties.":[168],"Our":[169],"code":[170],"will":[173],"be":[174],"publicly":[175],"available":[176],"at:":[177],"https://github.com/xuefeng-cs/DrugImproverGPT.":[178]},"counts_by_year":[{"year":2025,"cited_by_count":1}],"updated_date":"2026-06-06T09:05:17.133730","created_date":"2025-10-10T00:00:00"}