{"id":"https://openalex.org/W4224220091","doi":"https://doi.org/10.1093/bib/bbac131","title":"Knowledge-based BERT: a method to extract molecular features like computational chemists","display_name":"Knowledge-based BERT: a method to extract molecular features like computational chemists","publication_year":2022,"publication_date":"2022-03-21","ids":{"openalex":"https://openalex.org/W4224220091","doi":"https://doi.org/10.1093/bib/bbac131","pmid":"https://pubmed.ncbi.nlm.nih.gov/35438145"},"language":"en","primary_location":{"id":"doi:10.1093/bib/bbac131","doi":"https://doi.org/10.1093/bib/bbac131","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bib/bbac131","pdf_url":null,"source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":false,"is_in_doaj":true,"is_core":true,"listed_in":["ccf-b","cwts-core","doaj","dongbi-b","doyens","jufo-2","ki-jl-2","medline","norway-2","oarl","poland-140","russia-white-list-1"],"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Zhenxing Wu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhenxing Wu","raw_affiliation_strings":["Cancer Center, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","State Key Lab of CAD&CG, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Cancer Center, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"State Key Lab of CAD&CG, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052900302","display_name":"Dejun Jiang","orcid":"https://orcid.org/0000-0002-2035-5074","observed_orcids":["https://orcid.org/0000-0002-2035-5074"]},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Dejun Jiang","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101848725","display_name":"Jike Wang","orcid":"https://orcid.org/0000-0002-8118-8572","observed_orcids":["https://orcid.org/0000-0002-8118-8572"]},"institutions":[{"id":"https://openalex.org/I37461747","display_name":"Wuhan University","ror":"https://ror.org/033vjfk17","country_code":"CN","type":"education","lineage":["https://openalex.org/I37461747"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jike Wang","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","National Engineering Research Center for Multimedia Software, School of Computer Science, Wuhan University, Wuhan 430072, Hubei, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"National Engineering Research Center for Multimedia Software, School of Computer Science, Wuhan University, Wuhan 430072, Hubei, P. R. China","institution_ids":["https://openalex.org/I37461747"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101922527","display_name":"Xujun Zhang","orcid":"https://orcid.org/0000-0002-5633-1517","observed_orcids":["https://orcid.org/0000-0002-5633-1517"]},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xujun Zhang","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040789716","display_name":"Hongyan Du","orcid":"https://orcid.org/0000-0003-1077-3958","observed_orcids":["https://orcid.org/0000-0003-1077-3958"]},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hongyan Du","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002530541","display_name":"Lurong Pan","orcid":"https://orcid.org/0000-0001-9321-8348","observed_orcids":["https://orcid.org/0000-0001-9321-8348"]},"institutions":[{"id":"https://openalex.org/I4210113823","display_name":"Global Health Drug Discovery Institute","ror":"https://ror.org/01c3z9v97","country_code":"CN","type":"nonprofit","lineage":["https://openalex.org/I4210113823"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Lurong Pan","raw_affiliation_strings":["Global Health Drug Discovery Institute, Beijing 100192, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Global Health Drug Discovery Institute, Beijing 100192, P. R. China","institution_ids":["https://openalex.org/I4210113823"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008663435","display_name":"Chang\u2010Yu Hsieh","orcid":"https://orcid.org/0000-0002-6242-4218","observed_orcids":["https://orcid.org/0000-0002-6242-4218"]},"institutions":[{"id":"https://openalex.org/I2250653659","display_name":"Tencent (China)","ror":"https://ror.org/00hhjss72","country_code":"CN","type":"company","lineage":["https://openalex.org/I2250653659"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Chang-Yu Hsieh","raw_affiliation_strings":["Tencent Quantum Laboratory, Tencent, Shenzhen 518057, Guangdong, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tencent Quantum Laboratory, Tencent, Shenzhen 518057, Guangdong, P. R. China","institution_ids":["https://openalex.org/I2250653659"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083809384","display_name":"Dongsheng Cao","orcid":"https://orcid.org/0000-0003-3604-3785","observed_orcids":["https://orcid.org/0000-0003-3604-3785"]},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Dongsheng Cao","raw_affiliation_strings":["Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410004, Hunan, P. R. China"],"raw_orcid":"https://orcid.org/0000-0003-3604-3785","affiliations":[{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410004, Hunan, P. R. China","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028525523","display_name":"Tingjun Hou","orcid":"https://orcid.org/0000-0001-7227-2580","observed_orcids":["https://orcid.org/0000-0001-7227-2580","https://orcid.org/0000-0002-9661-0553"]},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Tingjun Hou","raw_affiliation_strings":["Cancer Center, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","State Key Lab of CAD&CG, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China"],"raw_orcid":"https://orcid.org/0000-0001-7227-2580","affiliations":[{"raw_affiliation_string":"Cancer Center, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"State Key Lab of CAD&CG, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5008663435","https://openalex.org/A5028525523","https://openalex.org/A5083809384"],"corresponding_institution_ids":["https://openalex.org/I139660479","https://openalex.org/I2250653659","https://openalex.org/I76130692"],"apc_list":{"value":4151,"currency":"USD","value_usd":4151},"apc_paid":null,"fwci":6.9716,"has_fulltext":false,"cited_by_count":92,"citation_normalized_percentile":{"value":0.98590715,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"23","issue":"3","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":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.0003000000142492354,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/molecular-property-prediction","display_name":"molecular property prediction","score":0.847000002861023},{"id":"https://openalex.org/keywords/pretraining","display_name":"pre-training","score":0.7099999785423279},{"id":"https://openalex.org/keywords/contrastive-learning","display_name":"contrastive learning","score":0.9990000128746033},{"id":"https://openalex.org/keywords/chemical-language-models","display_name":"chemical language models","score":0.5590000152587891},{"id":"https://openalex.org/keywords/molecular-fingerprints","display_name":"molecular fingerprints","score":0.7699999809265137},{"id":"https://openalex.org/keywords/canonical-smiles","display_name":"canonical SMILES","score":0.6190000176429749},{"id":"https://openalex.org/keywords/chirality","display_name":"chirality","score":0.597000002861023},{"id":"https://openalex.org/keywords/molecular-size","display_name":"molecular size","score":0.8610000014305115},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"drug discovery","score":0.718999981880188}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6294600963592529},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3681989312171936},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.33380261063575745},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.13895538449287415}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","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":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012107","descriptor_name":"Research Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051188","descriptor_name":"Knowledge Bases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1093/bib/bbac131","doi":"https://doi.org/10.1093/bib/bbac131","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bib/bbac131","pdf_url":null,"source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":false,"is_in_doaj":true,"is_core":true,"listed_in":["ccf-b","cwts-core","doaj","dongbi-b","doyens","jufo-2","ki-jl-2","medline","norway-2","oarl","poland-140","russia-white-list-1"],"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},{"id":"pmid:35438145","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35438145","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,"listed_in":[],"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":"Briefings in bioinformatics","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1675676929","display_name":null,"funder_award_id":"2021YFE0206400","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G240571110","display_name":null,"funder_award_id":"LD22H300001","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5454037797","display_name":null,"funder_award_id":"LZ19H300001","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":52,"referenced_works":["https://openalex.org/W26940188","https://openalex.org/W1663154925","https://openalex.org/W1967372871","https://openalex.org/W1975147762","https://openalex.org/W1978253274","https://openalex.org/W2031449719","https://openalex.org/W2041268285","https://openalex.org/W2094568831","https://openalex.org/W2105206600","https://openalex.org/W2113656727","https://openalex.org/W2152681556","https://openalex.org/W2200017991","https://openalex.org/W2273267066","https://openalex.org/W2290847742","https://openalex.org/W2460937040","https://openalex.org/W2512582262","https://openalex.org/W2559655401","https://openalex.org/W2562979205","https://openalex.org/W2604296437","https://openalex.org/W2612690371","https://openalex.org/W2767891136","https://openalex.org/W2769423117","https://openalex.org/W2790016800","https://openalex.org/W2896457183","https://openalex.org/W2900090807","https://openalex.org/W2912171584","https://openalex.org/W2946417913","https://openalex.org/W2963341956","https://openalex.org/W2966357564","https://openalex.org/W2968734407","https://openalex.org/W2973114758","https://openalex.org/W2976040872","https://openalex.org/W2979860911","https://openalex.org/W2986232138","https://openalex.org/W2995884357","https://openalex.org/W2996604169","https://openalex.org/W2999905431","https://openalex.org/W3007488165","https://openalex.org/W3008588639","https://openalex.org/W3032781902","https://openalex.org/W3035302862","https://openalex.org/W3048788615","https://openalex.org/W3101620381","https://openalex.org/W3107666511","https://openalex.org/W3109892317","https://openalex.org/W3154258817","https://openalex.org/W3154492312","https://openalex.org/W3157427301","https://openalex.org/W3169622372","https://openalex.org/W4226159083","https://openalex.org/W4246868026","https://openalex.org/W4399647672"],"related_works":["https://openalex.org/W4312632987","https://openalex.org/W4399797001","https://openalex.org/W4404048815","https://openalex.org/W3198212015","https://openalex.org/W4306976400","https://openalex.org/W4298009900","https://openalex.org/W4321636225","https://openalex.org/W3157265962","https://openalex.org/W2973114758","https://openalex.org/W4396917791"],"abstract_inverted_index":{"Molecular":[0],"property":[1,35,209],"prediction":[2,101],"models":[3],"based":[4,94],"on":[5,95,124,176],"machine":[6],"learning":[7,149],"algorithms":[8,55],"have":[9],"become":[10],"important":[11,86],"tools":[12],"to":[13,154,159,174],"triage":[14],"unpromising":[15],"lead":[16],"molecules":[17],"in":[18,81,203,211],"the":[19,27,76,83,147,163,198,204],"early":[20],"stages":[21],"of":[22,63,79,85,201,207],"drug":[23,212],"discovery.":[24,213],"Compared":[25],"with":[26],"mainstream":[28],"descriptor-":[29],"and":[30,59,102,135,139,180,186],"graph-based":[31,136],"methods":[32,38,70],"for":[33,56,65],"molecular":[34,42,99,184,208],"predictions,":[36],"SMILES-based":[37,69],"can":[39,111,181],"directly":[40],"extract":[41,112],"features":[43],"from":[44,115],"SMILES":[45,116,156],"without":[46],"human":[47],"expert":[48],"knowledge,":[49],"but":[50],"they":[51],"require":[52],"more":[53],"powerful":[54],"feature":[57,97,100],"extraction":[58],"a":[60,105],"larger":[61],"amount":[62],"data":[64],"training,":[66],"which":[67,110],"makes":[68],"less":[71],"popular.":[72],"Here,":[73],"we":[74,144],"show":[75,128],"great":[77,199],"potential":[78,200],"pre-training":[80,92,107,150],"promoting":[82],"predictions":[84,210],"pharmaceutical":[87,126,178],"properties.":[88],"By":[89],"utilizing":[90],"three":[91],"tasks":[93],"atom":[96],"prediction,":[98],"contrastive":[103,148],"learning,":[104],"new":[106],"method":[108],"K-BERT,":[109],"chemical":[113],"information":[114,188],"like":[117],"chemists,":[118],"was":[119],"developed.":[120],"The":[121],"calculation":[122],"results":[123,196],"15":[125,177],"datasets":[127,179],"that":[129,146,189],"K-BERT":[130,153,169,202],"outperforms":[131],"well-established":[132],"descriptor-based":[133],"(XGBoost)":[134],"(Attentive":[137],"FP":[138],"HRGCN+)":[140],"models.":[141],"In":[142],"addition,":[143],"found":[145],"task":[151],"enables":[152],"'understand'":[155],"not":[157],"limited":[158],"canonical":[160],"SMILES.":[161],"Moreover,":[162],"general":[164],"fingerprints":[165,192],"K-BERT-FP":[166],"generated":[167],"by":[168],"exhibit":[170],"comparative":[171],"predictive":[172],"power":[173],"MACCS":[175],"also":[182],"capture":[183],"size":[185],"chirality":[187],"traditional":[190],"binary":[191],"cannot":[193],"capture.":[194],"Our":[195],"illustrate":[197],"practical":[205],"applications":[206]},"counts_by_year":[{"year":2026,"cited_by_count":10},{"year":2025,"cited_by_count":32},{"year":2024,"cited_by_count":29},{"year":2023,"cited_by_count":17},{"year":2022,"cited_by_count":4}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2022-04-26T00:00:00"}
