{"id":"https://openalex.org/W3138705992","doi":"https://doi.org/10.1021/acs.jcim.0c01416","title":"Meta Learning for Low-Resource Molecular Optimization","display_name":"Meta Learning for Low-Resource Molecular Optimization","publication_year":2021,"publication_date":"2021-03-17","ids":{"openalex":"https://openalex.org/W3138705992","doi":"https://doi.org/10.1021/acs.jcim.0c01416","mag":"3138705992","pmid":"https://pubmed.ncbi.nlm.nih.gov/33729779"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c01416","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01416","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5066159114","display_name":"Jiahao Wang","orcid":"https://orcid.org/0000-0002-4366-5374"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jiahao Wang","raw_affiliation_strings":["School of Computer Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China"],"affiliations":[{"raw_affiliation_string":"School of Computer Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075817762","display_name":"Shuangjia Zheng","orcid":"https://orcid.org/0000-0001-9747-4285"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shuangjia Zheng","raw_affiliation_strings":["Galixir Technologies (Beijing) Limited, Beijing 100083, China","School of Computer Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China"],"affiliations":[{"raw_affiliation_string":"Galixir Technologies (Beijing) Limited, Beijing 100083, China","institution_ids":[]},{"raw_affiliation_string":"School of Computer Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100689463","display_name":"Jianwen Chen","orcid":"https://orcid.org/0000-0001-7999-2070"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jianwen Chen","raw_affiliation_strings":["School of Computer Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China"],"affiliations":[{"raw_affiliation_string":"School of Computer Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5023539493","display_name":"Yuedong Yang","orcid":"https://orcid.org/0000-0002-6782-2813"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yuedong Yang","raw_affiliation_strings":["Key Laboratory of Machine Intelligence and Advanced Computing (MOE), Sun Yat-sen University, Guangzhou 510000, China","School of Computer Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China"],"affiliations":[{"raw_affiliation_string":"Key Laboratory of Machine Intelligence and Advanced Computing (MOE), Sun Yat-sen University, Guangzhou 510000, China","institution_ids":["https://openalex.org/I157773358"]},{"raw_affiliation_string":"School of Computer Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5023539493"],"corresponding_institution_ids":["https://openalex.org/I157773358"],"apc_list":null,"apc_paid":null,"fwci":3.6992,"has_fulltext":false,"cited_by_count":37,"citation_normalized_percentile":{"value":0.93724328,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":93,"max":99},"biblio":{"volume":"61","issue":"4","first_page":"1627","last_page":"1636"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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":0.9872999787330627,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9722999930381775,"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/computer-science","display_name":"Computer science","score":0.7666949033737183},{"id":"https://openalex.org/keywords/meta-learning","display_name":"Meta learning (computer science)","score":0.7043085098266602},{"id":"https://openalex.org/keywords/resource","display_name":"Resource (disambiguation)","score":0.5996829271316528},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5949245691299438},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5836492776870728},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5320901274681091},{"id":"https://openalex.org/keywords/meta-analysis","display_name":"Meta-analysis","score":0.5147740840911865},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.4758336544036865},{"id":"https://openalex.org/keywords/best-practice","display_name":"Best practice","score":0.4194071292877197},{"id":"https://openalex.org/keywords/task","display_name":"Task (project management)","score":0.1770685613155365}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7666949033737183},{"id":"https://openalex.org/C2781002164","wikidata":"https://www.wikidata.org/wiki/Q6822311","display_name":"Meta learning (computer science)","level":3,"score":0.7043085098266602},{"id":"https://openalex.org/C206345919","wikidata":"https://www.wikidata.org/wiki/Q20380951","display_name":"Resource (disambiguation)","level":2,"score":0.5996829271316528},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5949245691299438},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5836492776870728},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5320901274681091},{"id":"https://openalex.org/C95190672","wikidata":"https://www.wikidata.org/wiki/Q815382","display_name":"Meta-analysis","level":2,"score":0.5147740840911865},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.4758336544036865},{"id":"https://openalex.org/C184356942","wikidata":"https://www.wikidata.org/wiki/Q830382","display_name":"Best practice","level":2,"score":0.4194071292877197},{"id":"https://openalex.org/C2780451532","wikidata":"https://www.wikidata.org/wiki/Q759676","display_name":"Task (project management)","level":2,"score":0.1770685613155365},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C31258907","wikidata":"https://www.wikidata.org/wiki/Q1301371","display_name":"Computer network","level":1,"score":0.0},{"id":"https://openalex.org/C187736073","wikidata":"https://www.wikidata.org/wiki/Q2920921","display_name":"Management","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C126322002","wikidata":"https://www.wikidata.org/wiki/Q11180","display_name":"Internal medicine","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.0c01416","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01416","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:33729779","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33729779","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:research-repository.griffith.edu.au:10072/403332","is_oa":false,"landing_page_url":"http://hdl.handle.net/10072/403332","pdf_url":null,"source":{"id":"https://openalex.org/S4306402548","display_name":"Griffith Research Online (Griffith University, Queensland, Australia)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I11701301","host_organization_name":"Griffith University","host_organization_lineage":["https://openalex.org/I11701301"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Journal article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1619931070","display_name":null,"funder_award_id":"U1611261","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5108781970","display_name":null,"funder_award_id":"61772566","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7142395142","display_name":null,"funder_award_id":"62041209","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G8638484004","display_name":null,"funder_award_id":"SQ2020YFB020003","funder_id":"https://openalex.org/F4320321540","funder_display_name":"Ministry of Science and Technology of the People's Republic of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321540","display_name":"Ministry of Science and Technology of the People's Republic of China","ror":"https://ror.org/027s68j25"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":33,"referenced_works":["https://openalex.org/W207689782","https://openalex.org/W1828163288","https://openalex.org/W1988037271","https://openalex.org/W2005518172","https://openalex.org/W2023818227","https://openalex.org/W2037825667","https://openalex.org/W2052933929","https://openalex.org/W2145680191","https://openalex.org/W2432717477","https://openalex.org/W2565684601","https://openalex.org/W2610148085","https://openalex.org/W2626778328","https://openalex.org/W2786722833","https://openalex.org/W2900090807","https://openalex.org/W2902415322","https://openalex.org/W2914877211","https://openalex.org/W2916581152","https://openalex.org/W2949986955","https://openalex.org/W2951775809","https://openalex.org/W2964308564","https://openalex.org/W2966357564","https://openalex.org/W2985931096","https://openalex.org/W2994678679","https://openalex.org/W2997058986","https://openalex.org/W3004488044","https://openalex.org/W3005769002","https://openalex.org/W3010973527","https://openalex.org/W3015606043","https://openalex.org/W3030948478","https://openalex.org/W3034516664","https://openalex.org/W3037621342","https://openalex.org/W3044640842","https://openalex.org/W3209340662"],"related_works":["https://openalex.org/W2002383399","https://openalex.org/W644644594","https://openalex.org/W2506073049","https://openalex.org/W642180557","https://openalex.org/W2780591772","https://openalex.org/W3122105723","https://openalex.org/W1593090812","https://openalex.org/W4225469545","https://openalex.org/W1914878988","https://openalex.org/W4386863596"],"abstract_inverted_index":{"The":[0],"goal":[1],"of":[2,24,57,88,102,148,177,182],"molecular":[3,83],"optimization":[4,84,117],"(MO)":[5],"is":[6,60,186],"to":[7,47,64,123,131,190,194,206],"discover":[8],"molecules":[9],"that":[10,163],"acquire":[11],"improved":[12],"pharmaceutical":[13,58],"properties":[14,36],"over":[15],"a":[16,54,78,86,100,111,151,200],"known":[17],"starting":[18],"molecule.":[19],"Despite":[20],"many":[21,207],"recent":[22],"successes":[23],"new":[25,79,124],"approaches":[26,44],"for":[27,34,71,82],"MO,":[28],"these":[29,43],"methods":[30],"were":[31],"typically":[32],"developed":[33],"particular":[35],"with":[37,85,105,156,174],"rich":[38,106],"annotated":[39],"training":[40,89,107,138],"examples.":[41],"Thus,":[42],"are":[45],"difficult":[46],"implement":[48],"in":[49,144,166,210],"real":[50],"scenes":[51],"where":[52],"only":[53,175],"small":[55],"amount":[56],"data":[59,73,154],"usually":[61],"available":[62],"due":[63],"the":[65,72,93,115,120,145,167,180,187],"expense":[66],"and":[67,118,136],"significant":[68],"effort":[69],"required":[70],"collection.":[74],"Here,":[75],"we":[76],"propose":[77],"approach,":[80],"Meta-MO,":[81],"handful":[87],"samples":[90],"based":[91],"on":[92,150],"well-recognized":[94],"first-order":[95],"meta-learning":[96,116],"algorithms.":[97],"By":[98],"using":[99],"set":[101,155],"meta":[103,112,192],"tasks":[104],"samples,":[108],"Meta-MO":[109,128,164],"trains":[110],"model":[113,122],"through":[114],"adapts":[119],"learned":[121],"low-resource":[125,208],"MO":[126,195],"tasks.":[127,196],"was":[129],"shown":[130],"consistently":[132],"outperform":[133],"several":[134],"pretraining":[135],"multitask":[137],"procedures,":[139],"providing":[140],"an":[141],"average":[142],"improvement":[143],"success":[146],"rate":[147],"4.3%":[149],"large-scale":[152],"bioactivity":[153],"diverse":[157],"target":[158],"variations.":[159],"We":[160],"also":[161],"observed":[162],"resulted":[165],"best":[168,181],"performing":[169],"models":[170],"across":[171],"fine-tuning":[172],"sets":[173],"dozens":[176],"samples.":[178],"To":[179],"our":[183],"knowledge,":[184],"this":[185],"first":[188],"study":[189],"apply":[191],"learning":[193],"More":[197],"importantly,":[198],"such":[199],"strategy":[201],"could":[202],"be":[203],"further":[204],"extended":[205],"scenarios":[209],"real-world":[211],"drug":[212],"design.":[213]},"counts_by_year":[{"year":2025,"cited_by_count":12},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":8},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}