{"id":"https://openalex.org/W4392351844","doi":"https://doi.org/10.1093/bioinformatics/btae115","title":"MARS: a motif-based autoregressive model for retrosynthesis prediction","display_name":"MARS: a motif-based autoregressive model for retrosynthesis prediction","publication_year":2024,"publication_date":"2024-02-29","ids":{"openalex":"https://openalex.org/W4392351844","doi":"https://doi.org/10.1093/bioinformatics/btae115","pmid":"https://pubmed.ncbi.nlm.nih.gov/38426338"},"language":"en","primary_location":{"id":"doi:10.1093/bioinformatics/btae115","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btae115","pdf_url":"https://academic.oup.com/bioinformatics/advance-article-pdf/doi/10.1093/bioinformatics/btae115/56810556/btae115.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"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","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"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/bioinformatics/advance-article-pdf/doi/10.1093/bioinformatics/btae115/56810556/btae115.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5076383030","display_name":"Jiahan Liu","orcid":"https://orcid.org/0000-0001-5100-5336"},"institutions":[{"id":"https://openalex.org/I180726961","display_name":"Shenzhen University","ror":"https://ror.org/01vy4gh70","country_code":"CN","type":"education","lineage":["https://openalex.org/I180726961"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jiahan Liu","raw_affiliation_strings":["College of Electronic and Information Engineering, Shenzhen University , Shenzhen 518060, Guangdong, China","Guangdong Key Laboratory of Intelligent Information Processing, Shenzhen University , Shenzhen 518060, Guangdong, China","Shenzhen Key Laboratory of Media Security and Guangdong Laboratory of Artificial Intelligence and Digital Economy (SZ), Shenzhen University , Shenzhen 518060, Guangdong, China"],"raw_orcid":"https://orcid.org/0000-0001-5100-5336","affiliations":[{"raw_affiliation_string":"College of Electronic and Information Engineering, Shenzhen University , Shenzhen 518060, Guangdong, China","institution_ids":["https://openalex.org/I180726961"]},{"raw_affiliation_string":"Guangdong Key Laboratory of Intelligent Information Processing, Shenzhen University , Shenzhen 518060, Guangdong, China","institution_ids":["https://openalex.org/I180726961"]},{"raw_affiliation_string":"Shenzhen Key Laboratory of Media Security and Guangdong Laboratory of Artificial Intelligence and Digital Economy (SZ), Shenzhen University , Shenzhen 518060, Guangdong, China","institution_ids":["https://openalex.org/I180726961"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018185046","display_name":"Chaochao Yan","orcid":"https://orcid.org/0000-0001-8370-0966"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Chaochao Yan","raw_affiliation_strings":["Computer Science and Engineering Department, University of Texas at Artlington , Arlington 76019, TX, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computer Science and Engineering Department, University of Texas at Artlington , Arlington 76019, TX, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025770046","display_name":"Yang Yu","orcid":"https://orcid.org/0000-0003-2125-3229"},"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":false,"raw_author_name":"Yang Yu","raw_affiliation_strings":["Tencent AI Lab , Shenzhen 518057, Guangdong, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tencent AI Lab , Shenzhen 518057, Guangdong, China","institution_ids":["https://openalex.org/I2250653659"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012238916","display_name":"Chan Lu","orcid":"https://orcid.org/0000-0002-0110-9492"},"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":false,"raw_author_name":"Chan Lu","raw_affiliation_strings":["Tencent AI Lab , Shenzhen 518057, Guangdong, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tencent AI Lab , Shenzhen 518057, Guangdong, China","institution_ids":["https://openalex.org/I2250653659"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068865316","display_name":"Junzhou Huang","orcid":"https://orcid.org/0000-0002-9548-1227"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Junzhou Huang","raw_affiliation_strings":["Computer Science and Engineering Department, University of Texas at Artlington , Arlington 76019, TX, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computer Science and Engineering Department, University of Texas at Artlington , Arlington 76019, TX, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030129372","display_name":"Le Ou-Yang","orcid":"https://orcid.org/0000-0003-4007-4568"},"institutions":[{"id":"https://openalex.org/I180726961","display_name":"Shenzhen University","ror":"https://ror.org/01vy4gh70","country_code":"CN","type":"education","lineage":["https://openalex.org/I180726961"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Le Ou-Yang","raw_affiliation_strings":["College of Electronic and Information Engineering, Shenzhen University , Shenzhen 518060, Guangdong, China","Guangdong Key Laboratory of Intelligent Information Processing, Shenzhen University , Shenzhen 518060, Guangdong, China","Shenzhen Key Laboratory of Media Security and Guangdong Laboratory of Artificial Intelligence and Digital Economy (SZ), Shenzhen University , Shenzhen 518060, Guangdong, China"],"raw_orcid":"https://orcid.org/0000-0003-4007-4568","affiliations":[{"raw_affiliation_string":"College of Electronic and Information Engineering, Shenzhen University , Shenzhen 518060, Guangdong, China","institution_ids":["https://openalex.org/I180726961"]},{"raw_affiliation_string":"Guangdong Key Laboratory of Intelligent Information Processing, Shenzhen University , Shenzhen 518060, Guangdong, China","institution_ids":["https://openalex.org/I180726961"]},{"raw_affiliation_string":"Shenzhen Key Laboratory of Media Security and Guangdong Laboratory of Artificial Intelligence and Digital Economy (SZ), Shenzhen University , Shenzhen 518060, Guangdong, China","institution_ids":["https://openalex.org/I180726961"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5015991234","display_name":"Peilin Zhao","orcid":"https://orcid.org/0000-0001-8543-3953"},"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":"Peilin Zhao","raw_affiliation_strings":["Tencent AI Lab , Shenzhen 518057, Guangdong, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tencent AI Lab , Shenzhen 518057, Guangdong, China","institution_ids":["https://openalex.org/I2250653659"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5015991234","https://openalex.org/A5030129372"],"corresponding_institution_ids":["https://openalex.org/I180726961","https://openalex.org/I2250653659"],"apc_list":{"value":3618,"currency":"USD","value_usd":3618},"apc_paid":{"value":3618,"currency":"USD","value_usd":3618},"fwci":4.7578,"has_fulltext":true,"cited_by_count":15,"citation_normalized_percentile":{"value":0.9546875,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"40","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":0.8220999836921692,"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":0.8220999836921692,"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":0.05490000173449516,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.016499999910593033,"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/motif","display_name":"Motif (music)","score":0.7760967016220093},{"id":"https://openalex.org/keywords/autoregressive-model","display_name":"Autoregressive model","score":0.7507712841033936},{"id":"https://openalex.org/keywords/mars-exploration-program","display_name":"Mars Exploration Program","score":0.7175779342651367},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5797789096832275},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5348094701766968},{"id":"https://openalex.org/keywords/retrosynthetic-analysis","display_name":"Retrosynthetic analysis","score":0.4860987663269043},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.401917964220047},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.38010597229003906},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.2865296006202698},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.19094759225845337},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.13900041580200195},{"id":"https://openalex.org/keywords/art","display_name":"Art","score":0.11170929670333862},{"id":"https://openalex.org/keywords/astrobiology","display_name":"Astrobiology","score":0.10184764862060547}],"concepts":[{"id":"https://openalex.org/C32276052","wikidata":"https://www.wikidata.org/wiki/Q908349","display_name":"Motif (music)","level":2,"score":0.7760967016220093},{"id":"https://openalex.org/C159877910","wikidata":"https://www.wikidata.org/wiki/Q2202883","display_name":"Autoregressive model","level":2,"score":0.7507712841033936},{"id":"https://openalex.org/C83260615","wikidata":"https://www.wikidata.org/wiki/Q6773121","display_name":"Mars Exploration Program","level":2,"score":0.7175779342651367},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5797789096832275},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5348094701766968},{"id":"https://openalex.org/C42437451","wikidata":"https://www.wikidata.org/wiki/Q902227","display_name":"Retrosynthetic analysis","level":3,"score":0.4860987663269043},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.401917964220047},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.38010597229003906},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.2865296006202698},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.19094759225845337},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.13900041580200195},{"id":"https://openalex.org/C142362112","wikidata":"https://www.wikidata.org/wiki/Q735","display_name":"Art","level":0,"score":0.11170929670333862},{"id":"https://openalex.org/C87355193","wikidata":"https://www.wikidata.org/wiki/Q411","display_name":"Astrobiology","level":1,"score":0.10184764862060547},{"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/C107038049","wikidata":"https://www.wikidata.org/wiki/Q35986","display_name":"Aesthetics","level":1,"score":0.0},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D016364","descriptor_name":"Reading Frames","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016364","descriptor_name":"Reading Frames","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016364","descriptor_name":"Reading Frames","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016364","descriptor_name":"Reading Frames","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016364","descriptor_name":"Reading Frames","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1093/bioinformatics/btae115","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btae115","pdf_url":"https://academic.oup.com/bioinformatics/advance-article-pdf/doi/10.1093/bioinformatics/btae115/56810556/btae115.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"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","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},{"id":"pmid:38426338","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38426338","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":"Bioinformatics (Oxford, England)","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:10948277","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10948277","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10948277/pdf/btae115.pdf","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Bioinformatics","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1093/bioinformatics/btae115","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btae115","pdf_url":"https://academic.oup.com/bioinformatics/advance-article-pdf/doi/10.1093/bioinformatics/btae115/56810556/btae115.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"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","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.5099999904632568,"display_name":"No poverty","id":"https://metadata.un.org/sdg/1"}],"awards":[{"id":"https://openalex.org/G1888855023","display_name":null,"funder_award_id":"2022ZDZX1022","funder_id":"https://openalex.org/F4320326279","funder_display_name":"Department of Education of Guangdong Province"},{"id":"https://openalex.org/G1957408769","display_name":null,"funder_award_id":"62173235","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5686221967","display_name":null,"funder_award_id":"2022A1515010146","funder_id":"https://openalex.org/F4320337111","funder_display_name":"Basic and Applied Basic Research Foundation of Guangdong Province"}],"funders":[{"id":"https://openalex.org/F4320316083","display_name":"Tencent","ror":"https://ror.org/00hhjss72"},{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320326279","display_name":"Department of Education of Guangdong Province","ror":null},{"id":"https://openalex.org/F4320337111","display_name":"Basic and Applied Basic Research Foundation of Guangdong Province","ror":null}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4392351844.pdf","grobid_xml":"https://content.openalex.org/works/W4392351844.grobid-xml"},"referenced_works_count":30,"referenced_works":["https://openalex.org/W1990896272","https://openalex.org/W2016589492","https://openalex.org/W2052882499","https://openalex.org/W2066412916","https://openalex.org/W2101582871","https://openalex.org/W2164948578","https://openalex.org/W2551217916","https://openalex.org/W2580919858","https://openalex.org/W2621742623","https://openalex.org/W2769756736","https://openalex.org/W2907492528","https://openalex.org/W2950955377","https://openalex.org/W2987091515","https://openalex.org/W2994678679","https://openalex.org/W2998367408","https://openalex.org/W3019166713","https://openalex.org/W3152975457","https://openalex.org/W3169208069","https://openalex.org/W3175633940","https://openalex.org/W3181403764","https://openalex.org/W3211876185","https://openalex.org/W4210257598","https://openalex.org/W4226159083","https://openalex.org/W4294558607","https://openalex.org/W4296525969","https://openalex.org/W4353014847","https://openalex.org/W6738964360","https://openalex.org/W6766867396","https://openalex.org/W6796873926","https://openalex.org/W6803540705"],"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/W4390658374","https://openalex.org/W4385784463","https://openalex.org/W4285584547"],"abstract_inverted_index":{"MOTIVATION:":[0],"Retrosynthesis":[1],"is":[2],"a":[3,12,17,28,41,78,110,174,226],"critical":[4],"task":[5,26],"in":[6,77,95,217,229],"drug":[7,230],"discovery,":[8],"aimed":[9],"at":[10,241],"finding":[11],"viable":[13],"pathway":[14],"for":[15,116],"synthesizing":[16],"given":[18],"target":[19],"molecule.":[20],"Many":[21],"existing":[22],"approaches":[23],"frame":[24],"this":[25,106],"as":[27,225],"graph-generating":[29],"problem.":[30],"Specifically,":[31],"these":[32,70],"methods":[33],"first":[34],"identify":[35],"the":[36,47,84,96,122,126,132,144,193,203,212],"reaction":[37,123],"center,":[38,124],"and":[39,128,148,160,177,221,237],"break":[40],"targeted":[42],"molecule":[43],"accordingly":[44],"to":[45,57,101,131,134,191,202],"generate":[46,135],"synthons.":[48],"Reactants":[49],"are":[50,239],"generated":[51],"by":[52,61],"either":[53],"adding":[54,63,89,158,165],"atoms":[55,75,147,159],"sequentially":[56,120],"synthon":[58],"graphs":[59],"or":[60],"directly":[62],"appropriate":[64],"leaving":[65,90,149,166],"groups.":[66,167],"However,":[67],"both":[68],"of":[69,86,146,195,198,214],"strategies":[71],"have":[72],"limitations.":[73],"Adding":[74],"results":[76,210],"long":[79],"prediction":[80,155],"sequence":[81],"that":[82,138,179],"increases":[83],"complexity":[85,156],"generation,":[87],"while":[88],"groups":[91],"only":[92],"considers":[93],"those":[94],"training":[97],"set,":[98],"which":[99,119],"leads":[100],"poor":[102],"generalization.":[103],"RESULTS:":[104],"In":[105],"paper,":[107],"we":[108,187],"propose":[109],"novel":[111],"end-to-end":[112],"graph":[113],"generation":[114],"model":[115,152,172,201,216],"retrosynthesis":[117,219],"prediction,":[118],"identifies":[121],"generates":[125],"synthons,":[127],"adds":[129],"motifs":[130,141],"synthons":[133],"reactants.":[136],"Given":[137],"chemically":[139],"meaningful":[140],"fall":[142],"between":[143],"size":[145],"groups,":[150],"our":[151,170,199,215],"achieves":[153],"lower":[154],"than":[157,164],"demonstrates":[161],"superior":[162],"performance":[163,205],"We":[168],"evaluate":[169],"proposed":[171,200],"on":[173,206],"benchmark":[175,207],"dataset":[176],"show":[178],"it":[180],"significantly":[181],"outperforms":[182],"previous":[183],"state-of-the-art":[184],"models.":[185],"Furthermore,":[186],"conduct":[188],"ablation":[189],"studies":[190],"investigate":[192],"contribution":[194],"each":[196],"component":[197],"overall":[204],"datasets.":[208],"Experiment":[209],"demonstrate":[211],"effectiveness":[213],"predicting":[218],"pathways":[220],"suggest":[222],"its":[223],"potential":[224],"valuable":[227],"tool":[228],"discovery.":[231],"AVAILABILITY":[232],"AND":[233],"IMPLEMENTATION:":[234],"All":[235],"code":[236],"data":[238],"available":[240],"https://github.com/szu-ljh2020/MARS.":[242]},"counts_by_year":[{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":10}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}
