{"id":"https://openalex.org/W4411117757","doi":"https://doi.org/10.1093/bib/bbaf257","title":"RPSubAlign: a novel sequence-based molecular representation method for retrosynthesis prediction with improved validity and robustness","display_name":"RPSubAlign: a novel sequence-based molecular representation method for retrosynthesis prediction with improved validity and robustness","publication_year":2025,"publication_date":"2025-05-01","ids":{"openalex":"https://openalex.org/W4411117757","doi":"https://doi.org/10.1093/bib/bbaf257","pmid":"https://pubmed.ncbi.nlm.nih.gov/40483545"},"language":"en","primary_location":{"id":"doi:10.1093/bib/bbaf257","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbaf257","pdf_url":"https://academic.oup.com/bib/article-pdf/26/3/bbaf257/63450572/bbaf257.pdf","source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":true,"is_in_doaj":true,"is_core":true,"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":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://academic.oup.com/bib/article-pdf/26/3/bbaf257/63450572/bbaf257.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Yuting Hu","orcid":"https://orcid.org/0009-0007-1812-0958"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yuting Hu","raw_affiliation_strings":["Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology , 130 Meilong Road, Xuhui District, Shanghai 200237 ,"],"raw_orcid":"https://orcid.org/0009-0007-1812-0958","affiliations":[{"raw_affiliation_string":"Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology , 130 Meilong Road, Xuhui District, Shanghai 200237 ,","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015453953","display_name":"Feng Hu","orcid":"https://orcid.org/0009-0008-4181-9262"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Feng Hu","raw_affiliation_strings":["Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology , 130 Meilong Road, Xuhui District, Shanghai 200237 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology , 130 Meilong Road, Xuhui District, Shanghai 200237 ,","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100670029","display_name":"Hongwen Zhang","orcid":"https://orcid.org/0000-0002-3627-7576"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hongwen Zhang","raw_affiliation_strings":["Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology , 130 Meilong Road, Xuhui District, Shanghai 200237 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology , 130 Meilong Road, Xuhui District, Shanghai 200237 ,","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100688144","display_name":"Honglin Li","orcid":"https://orcid.org/0000-0003-2270-1900"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hongling Xu","raw_affiliation_strings":["Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology , 130 Meilong Road, Xuhui District, Shanghai 200237 ,"],"raw_orcid":"https://orcid.org/0000-0003-2270-1900","affiliations":[{"raw_affiliation_string":"Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology , 130 Meilong Road, Xuhui District, Shanghai 200237 ,","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020901932","display_name":"Jixiang Gao","orcid":"https://orcid.org/0000-0001-7770-5533"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jixiang Gao","raw_affiliation_strings":["Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology , 130 Meilong Road, Xuhui District, Shanghai 200237 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology , 130 Meilong Road, Xuhui District, Shanghai 200237 ,","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085374462","display_name":"Wenshuai Deng","orcid":"https://orcid.org/0000-0003-3790-8576"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wenshuai Deng","raw_affiliation_strings":["Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology , 130 Meilong Road, Xuhui District, Shanghai 200237 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology , 130 Meilong Road, Xuhui District, Shanghai 200237 ,","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101085420","display_name":"Zijing Tian","orcid":null},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zijing Tian","raw_affiliation_strings":["Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology , 130 Meilong Road, Xuhui District, Shanghai 200237 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology , 130 Meilong Road, Xuhui District, Shanghai 200237 ,","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5104084074","display_name":"Qiaoyu Hu","orcid":"https://orcid.org/0009-0003-9834-5153"},"institutions":[{"id":"https://openalex.org/I66867065","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67","country_code":"CN","type":"education","lineage":["https://openalex.org/I66867065"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Qiaoyu Hu","raw_affiliation_strings":["Innovation Center for AI and Drug Discovery, School of Pharmacy, East China Normal University , 3663 North Zhongshan Road, Putuo District, Shanghai 200062 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Innovation Center for AI and Drug Discovery, School of Pharmacy, East China Normal University , 3663 North Zhongshan Road, Putuo District, Shanghai 200062 ,","institution_ids":["https://openalex.org/I66867065"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100688144","display_name":"Honglin Li","orcid":"https://orcid.org/0000-0003-2270-1900"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]},{"id":"https://openalex.org/I66867065","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67","country_code":"CN","type":"education","lineage":["https://openalex.org/I66867065"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Honglin Li","raw_affiliation_strings":["Innovation Center for AI and Drug Discovery, School of Pharmacy, East China Normal University , 3663 North Zhongshan Road, Putuo District, Shanghai 200062 ,","Lingang Laboratory , 888 Halei Road, Nanhui New Town, Pudong New Area, Shanghai 200031 ,","Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology , 130 Meilong Road, Xuhui District, Shanghai 200237 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Innovation Center for AI and Drug Discovery, School of Pharmacy, East China Normal University , 3663 North Zhongshan Road, Putuo District, Shanghai 200062 ,","institution_ids":["https://openalex.org/I66867065"]},{"raw_affiliation_string":"Lingang Laboratory , 888 Halei Road, Nanhui New Town, Pudong New Area, Shanghai 200031 ,","institution_ids":[]},{"raw_affiliation_string":"Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology , 130 Meilong Road, Xuhui District, Shanghai 200237 ,","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101470346","display_name":"Yanyan Diao","orcid":"https://orcid.org/0000-0002-4210-4399"},"institutions":[{"id":"https://openalex.org/I66867065","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67","country_code":"CN","type":"education","lineage":["https://openalex.org/I66867065"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yanyan Diao","raw_affiliation_strings":["Innovation Center for AI and Drug Discovery, School of Pharmacy, East China Normal University , 3663 North Zhongshan Road, Putuo District, Shanghai 200062 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Innovation Center for AI and Drug Discovery, School of Pharmacy, East China Normal University , 3663 North Zhongshan Road, Putuo District, Shanghai 200062 ,","institution_ids":["https://openalex.org/I66867065"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":10,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":4011,"currency":"USD","value_usd":4011},"apc_paid":{"value":4011,"currency":"USD","value_usd":4011},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.12824354,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"26","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":0.9998000264167786,"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":0.9995999932289124,"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":0.9897000193595886,"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/retrosynthetic-analysis","display_name":"Retrosynthetic analysis","score":0.8595679998397827},{"id":"https://openalex.org/keywords/robustness","display_name":"Robustness (evolution)","score":0.8302253484725952},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7038501501083374},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.6548269987106323},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4784959852695465},{"id":"https://openalex.org/keywords/sequence","display_name":"Sequence (biology)","score":0.4690200388431549},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3870944380760193},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.14010342955589294},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.0628613531589508}],"concepts":[{"id":"https://openalex.org/C42437451","wikidata":"https://www.wikidata.org/wiki/Q902227","display_name":"Retrosynthetic analysis","level":3,"score":0.8595679998397827},{"id":"https://openalex.org/C63479239","wikidata":"https://www.wikidata.org/wiki/Q7353546","display_name":"Robustness (evolution)","level":3,"score":0.8302253484725952},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7038501501083374},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.6548269987106323},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4784959852695465},{"id":"https://openalex.org/C2778112365","wikidata":"https://www.wikidata.org/wiki/Q3511065","display_name":"Sequence (biology)","level":2,"score":0.4690200388431549},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3870944380760193},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.14010342955589294},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.0628613531589508},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C35753019","wikidata":"https://www.wikidata.org/wiki/Q644785","display_name":"Total synthesis","level":2,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","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},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1093/bib/bbaf257","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbaf257","pdf_url":"https://academic.oup.com/bib/article-pdf/26/3/bbaf257/63450572/bbaf257.pdf","source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":true,"is_in_doaj":true,"is_core":true,"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":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},{"id":"pmid:40483545","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40483545","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":"Briefings in bioinformatics","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:12145223","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12145223","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Brief Bioinform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1093/bib/bbaf257","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbaf257","pdf_url":"https://academic.oup.com/bib/article-pdf/26/3/bbaf257/63450572/bbaf257.pdf","source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":true,"is_in_doaj":true,"is_core":true,"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":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.4099999964237213,"display_name":"Good health and well-being"}],"awards":[{"id":"https://openalex.org/G1618279006","display_name":null,"funder_award_id":"2022YFC3400504","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"},{"id":"https://openalex.org/G3294136364","display_name":null,"funder_award_id":"82404517","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5140283434","display_name":null,"funder_award_id":"24JS2830200","funder_id":"https://openalex.org/F4320321885","funder_display_name":"Science and Technology Commission of Shanghai Municipality"},{"id":"https://openalex.org/G5524584715","display_name":null,"funder_award_id":"2022YFC3400501","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"},{"id":"https://openalex.org/G8632464604","display_name":null,"funder_award_id":"82425104","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"},{"id":"https://openalex.org/F4320321885","display_name":"Science and Technology Commission of Shanghai Municipality","ror":"https://ror.org/03kt66j61"},{"id":"https://openalex.org/F4320335777","display_name":"National Key Research and Development Program of China","ror":null}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4411117757.pdf","grobid_xml":"https://content.openalex.org/works/W4411117757.grobid-xml"},"referenced_works_count":37,"referenced_works":["https://openalex.org/W1965269139","https://openalex.org/W1975147762","https://openalex.org/W2326892341","https://openalex.org/W2551217916","https://openalex.org/W2621742623","https://openalex.org/W2747592475","https://openalex.org/W2769423117","https://openalex.org/W2769756736","https://openalex.org/W2789615344","https://openalex.org/W2963212250","https://openalex.org/W3009202547","https://openalex.org/W3009321976","https://openalex.org/W3036578548","https://openalex.org/W3045928028","https://openalex.org/W3088265803","https://openalex.org/W3094771832","https://openalex.org/W3189262114","https://openalex.org/W3201624628","https://openalex.org/W4205455490","https://openalex.org/W4226159083","https://openalex.org/W4229040393","https://openalex.org/W4251094204","https://openalex.org/W4296525969","https://openalex.org/W4389520314","https://openalex.org/W4391505266","https://openalex.org/W4391800539","https://openalex.org/W4396721893","https://openalex.org/W4400658834","https://openalex.org/W4401108625","https://openalex.org/W4402301066","https://openalex.org/W4404489828","https://openalex.org/W4404780835","https://openalex.org/W4405172829","https://openalex.org/W4405381704","https://openalex.org/W4409485028","https://openalex.org/W6861846342","https://openalex.org/W6875351489"],"related_works":["https://openalex.org/W1443743067","https://openalex.org/W4385784498","https://openalex.org/W4385842036","https://openalex.org/W4288371066","https://openalex.org/W4285670373","https://openalex.org/W2910734083","https://openalex.org/W3101473090","https://openalex.org/W4385784463","https://openalex.org/W4390658374","https://openalex.org/W4285584547"],"abstract_inverted_index":{"Retrosynthetic":[0],"route":[1,32],"planning":[2],"is":[3,180],"essential":[4],"for":[5,62,77,170,174,178],"designing":[6],"efficient":[7],"pathways":[8],"to":[9,88,116],"synthesize":[10],"complex":[11],"molecules,":[12,57],"serving":[13],"as":[14,55,165],"a":[15,27,70,117,166],"cornerstone":[16],"in":[17,30,44,120],"drug":[18],"discovery":[19],"and":[20,37,53,86,92,101,111,128,146],"organic":[21],"synthesis.":[22],"Sequence-based":[23],"models":[24],"have":[25],"become":[26],"predominant":[28],"approach":[29,169],"retrosynthetic":[31,78],"planning,":[33],"yet":[34],"its":[35],"validity":[36,91],"robustness":[38,93],"remain":[39],"limited":[40],"by":[41],"the":[42,90,109],"challenges":[43],"molecular":[45,71,171],"representation":[46,73],"methods.":[47,160],"Current":[48],"methods":[49],"typically":[50],"treat":[51],"reactants":[52,85],"products":[54,87],"independent":[56],"overlooking":[58],"structural":[59],"relationships":[60],"crucial":[61],"accurate":[63],"synthesis":[64],"predictions.":[65,176],"Herein,":[66],"we":[67],"introduce":[68],"RPSubAlign,":[69],"sequence":[72],"method":[74,173],"specifically":[75],"tailored":[76],"tasks,":[79],"which":[80],"aligns":[81],"common":[82],"substructures":[83],"between":[84],"enhance":[89],"of":[94],"sequence-based":[95],"models.":[96],"Compared":[97],"with":[98],"conventional":[99],"random":[100],"root-alignment":[102],"representations,":[103],"RPSubAlign":[104,137,164,179],"achieves":[105],"better":[106],"performance":[107],"on":[108,144,148],"USPTO-50K":[110,145],"USPTO-MIT":[112,149],"datasets,":[113],"improving":[114],"up":[115],"34.8%":[118],"increase":[119],"Top-N":[121],"accuracy":[122],"(with":[123,150],"Self-Referencing":[124],"Embedded":[125],"Strings":[126],"representation)":[127],"demonstrating":[129],"enhanced":[130],"stability":[131],"across":[132],"various":[133],"data":[134],"augmentation":[135],"scenarios.":[136],"significantly":[138],"improves":[139],"syntactic":[140],"validity,":[141],"reaching":[142],"86.64%":[143],"96.45%":[147],"Simplified":[151],"Molecular":[152],"Input":[153],"Line":[154],"Entry":[155],"System":[156],"representation),":[157],"outperforming":[158],"baseline":[159],"These":[161],"results":[162],"highlight":[163],"robust,":[167],"effective":[168],"characterization":[172],"retrosynthesis":[175],"Code":[177],"available":[181],"at":[182],"https://github.com/Aminoacid1226/RPSubAlign.":[183]},"counts_by_year":[],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}