{"id":"https://openalex.org/W4294243662","doi":"https://doi.org/10.1186/s13321-022-00638-z","title":"From theory to experiment: transformer-based generation enables rapid discovery of novel reactions","display_name":"From theory to experiment: transformer-based generation enables rapid discovery of novel reactions","publication_year":2022,"publication_date":"2022-09-02","ids":{"openalex":"https://openalex.org/W4294243662","doi":"https://doi.org/10.1186/s13321-022-00638-z","pmid":"https://pubmed.ncbi.nlm.nih.gov/36056425"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-022-00638-z","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-022-00638-z","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-022-00638-z","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-022-00638-z","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5005102596","display_name":"Xinqiao Wang","orcid":"https://orcid.org/0000-0001-6071-832X"},"institutions":[{"id":"https://openalex.org/I55712492","display_name":"Zhejiang University of Technology","ror":"https://ror.org/02djqfd08","country_code":"CN","type":"education","lineage":["https://openalex.org/I55712492"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xinqiao Wang","raw_affiliation_strings":["Artificial Intelligence Aided Drug Discovery Institute, College of Pharmaceutical Sciences, Zhejiang University of Technology, Hangzhou, 310014, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Artificial Intelligence Aided Drug Discovery Institute, College of Pharmaceutical Sciences, Zhejiang University of Technology, Hangzhou, 310014, People's Republic of China","institution_ids":["https://openalex.org/I55712492"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030088907","display_name":"Chuansheng Yao","orcid":"https://orcid.org/0000-0003-1402-6618"},"institutions":[{"id":"https://openalex.org/I163151501","display_name":"Hangzhou Normal University","ror":"https://ror.org/014v1mr15","country_code":"CN","type":"education","lineage":["https://openalex.org/I163151501"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chuansheng Yao","raw_affiliation_strings":["College of Pharmacy, School of Medicine, Hangzhou Normal University, Hangzhou, People's Republic of China","Key Laboratory of Elemene Class Anti-Cancer Chinese Medicines, Engineering Laboratory of Development and Application of Traditional Chinese Medicines, Collaborative Innovation Center of Traditional Chinese Medicines of Zhejiang Province, Hangzhou Normal University, Hangzhou, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"College of Pharmacy, School of Medicine, Hangzhou Normal University, Hangzhou, People's Republic of China","institution_ids":["https://openalex.org/I163151501"]},{"raw_affiliation_string":"Key Laboratory of Elemene Class Anti-Cancer Chinese Medicines, Engineering Laboratory of Development and Application of Traditional Chinese Medicines, Collaborative Innovation Center of Traditional Chinese Medicines of Zhejiang Province, Hangzhou Normal University, Hangzhou, People's Republic of China","institution_ids":["https://openalex.org/I163151501"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100356844","display_name":"Yun Zhang","orcid":"https://orcid.org/0000-0003-3353-4650"},"institutions":[{"id":"https://openalex.org/I55712492","display_name":"Zhejiang University of Technology","ror":"https://ror.org/02djqfd08","country_code":"CN","type":"education","lineage":["https://openalex.org/I55712492"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yun Zhang","raw_affiliation_strings":["Artificial Intelligence Aided Drug Discovery Institute, College of Pharmaceutical Sciences, Zhejiang University of Technology, Hangzhou, 310014, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Artificial Intelligence Aided Drug Discovery Institute, College of Pharmaceutical Sciences, Zhejiang University of Technology, Hangzhou, 310014, People's Republic of China","institution_ids":["https://openalex.org/I55712492"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001205723","display_name":"Jiahui Yu","orcid":"https://orcid.org/0000-0003-1314-2481"},"institutions":[{"id":"https://openalex.org/I55712492","display_name":"Zhejiang University of Technology","ror":"https://ror.org/02djqfd08","country_code":"CN","type":"education","lineage":["https://openalex.org/I55712492"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jiahui Yu","raw_affiliation_strings":["Artificial Intelligence Aided Drug Discovery Institute, College of Pharmaceutical Sciences, Zhejiang University of Technology, Hangzhou, 310014, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Artificial Intelligence Aided Drug Discovery Institute, College of Pharmaceutical Sciences, Zhejiang University of Technology, Hangzhou, 310014, People's Republic of China","institution_ids":["https://openalex.org/I55712492"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028784084","display_name":"Haoran Qiao","orcid":"https://orcid.org/0000-0001-8483-6566"},"institutions":[{"id":"https://openalex.org/I23632641","display_name":"Shanghai University of Electric Power","ror":"https://ror.org/02w4tny03","country_code":"CN","type":"education","lineage":["https://openalex.org/I23632641"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Haoran Qiao","raw_affiliation_strings":["College of Mathematics and Physics, Shanghai University of Electric Power, Shanghai, 201203, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"College of Mathematics and Physics, Shanghai University of Electric Power, Shanghai, 201203, People's Republic of China","institution_ids":["https://openalex.org/I23632641"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102819904","display_name":"Chengyun Zhang","orcid":"https://orcid.org/0000-0002-8499-5273"},"institutions":[{"id":"https://openalex.org/I55712492","display_name":"Zhejiang University of Technology","ror":"https://ror.org/02djqfd08","country_code":"CN","type":"education","lineage":["https://openalex.org/I55712492"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chengyun Zhang","raw_affiliation_strings":["Artificial Intelligence Aided Drug Discovery Institute, College of Pharmaceutical Sciences, Zhejiang University of Technology, Hangzhou, 310014, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Artificial Intelligence Aided Drug Discovery Institute, College of Pharmaceutical Sciences, Zhejiang University of Technology, Hangzhou, 310014, People's Republic of China","institution_ids":["https://openalex.org/I55712492"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007801562","display_name":"Yejian Wu","orcid":null},"institutions":[{"id":"https://openalex.org/I55712492","display_name":"Zhejiang University of Technology","ror":"https://ror.org/02djqfd08","country_code":"CN","type":"education","lineage":["https://openalex.org/I55712492"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yejian Wu","raw_affiliation_strings":["Artificial Intelligence Aided Drug Discovery Institute, College of Pharmaceutical Sciences, Zhejiang University of Technology, Hangzhou, 310014, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Artificial Intelligence Aided Drug Discovery Institute, College of Pharmaceutical Sciences, Zhejiang University of Technology, Hangzhou, 310014, People's Republic of China","institution_ids":["https://openalex.org/I55712492"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050058496","display_name":"Renren Bai","orcid":"https://orcid.org/0000-0002-3511-5794"},"institutions":[{"id":"https://openalex.org/I163151501","display_name":"Hangzhou Normal University","ror":"https://ror.org/014v1mr15","country_code":"CN","type":"education","lineage":["https://openalex.org/I163151501"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Renren Bai","raw_affiliation_strings":["College of Pharmacy, School of Medicine, Hangzhou Normal University, Hangzhou, People's Republic of China. renrenbai@hznu.edu.cn","Key Laboratory of Elemene Class Anti-Cancer Chinese Medicines, Engineering Laboratory of Development and Application of Traditional Chinese Medicines, Collaborative Innovation Center of Traditional Chinese Medicines of Zhejiang Province, Hangzhou Normal University, Hangzhou, People's Republic of China. renrenbai@hznu.edu.cn","College of Pharmacy, School of Medicine, Hangzhou Normal University, Hangzhou, People's Republic of China","Key Laboratory of Elemene Class Anti-Cancer Chinese Medicines, Engineering Laboratory of Development and Application of Traditional Chinese Medicines, Collaborative Innovation Center of Traditional Chinese Medicines of Zhejiang Province, Hangzhou Normal University, Hangzhou, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"College of Pharmacy, School of Medicine, Hangzhou Normal University, Hangzhou, People's Republic of China. renrenbai@hznu.edu.cn","institution_ids":["https://openalex.org/I163151501"]},{"raw_affiliation_string":"Key Laboratory of Elemene Class Anti-Cancer Chinese Medicines, Engineering Laboratory of Development and Application of Traditional Chinese Medicines, Collaborative Innovation Center of Traditional Chinese Medicines of Zhejiang Province, Hangzhou Normal University, Hangzhou, People's Republic of China. renrenbai@hznu.edu.cn","institution_ids":["https://openalex.org/I163151501"]},{"raw_affiliation_string":"College of Pharmacy, School of Medicine, Hangzhou Normal University, Hangzhou, People's Republic of China","institution_ids":["https://openalex.org/I163151501"]},{"raw_affiliation_string":"Key Laboratory of Elemene Class Anti-Cancer Chinese Medicines, Engineering Laboratory of Development and Application of Traditional Chinese Medicines, Collaborative Innovation Center of Traditional Chinese Medicines of Zhejiang Province, Hangzhou Normal University, Hangzhou, People's Republic of China","institution_ids":["https://openalex.org/I163151501"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5017761454","display_name":"Hongliang Duan","orcid":"https://orcid.org/0000-0002-9194-0115"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I55712492","display_name":"Zhejiang University of Technology","ror":"https://ror.org/02djqfd08","country_code":"CN","type":"education","lineage":["https://openalex.org/I55712492"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Hongliang Duan","raw_affiliation_strings":["Artificial Intelligence Aided Drug Discovery Institute, College of Pharmaceutical Sciences, Zhejiang University of Technology, Hangzhou, 310014, People's Republic of China. hduan@zjut.edu.cn","State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica (SIMM), Chinese Academy of Sciences, Shanghai, 201203, China. hduan@zjut.edu.cn","State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica (SIMM), Chinese Academy of Sciences, Shanghai, 201203, China"],"affiliations":[{"raw_affiliation_string":"Artificial Intelligence Aided Drug Discovery Institute, College of Pharmaceutical Sciences, Zhejiang University of Technology, Hangzhou, 310014, People's Republic of China. hduan@zjut.edu.cn","institution_ids":["https://openalex.org/I55712492"]},{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica (SIMM), Chinese Academy of Sciences, Shanghai, 201203, China. hduan@zjut.edu.cn","institution_ids":["https://openalex.org/I4210112820"]},{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica (SIMM), Chinese Academy of Sciences, Shanghai, 201203, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5017761454"],"corresponding_institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I55712492"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":1.3579,"has_fulltext":true,"cited_by_count":9,"citation_normalized_percentile":{"value":0.83072727,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"14","issue":"1","first_page":"60","last_page":"60"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.991100013256073,"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":0.991100013256073,"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":0.9763000011444092,"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":0.9700000286102295,"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":0.694710373878479},{"id":"https://openalex.org/keywords/transformer","display_name":"Transformer","score":0.5913571119308472},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4834533631801605},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3963271379470825},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.33015668392181396},{"id":"https://openalex.org/keywords/electrical-engineering","display_name":"Electrical engineering","score":0.17884132266044617},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.1607590913772583},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.11693495512008667},{"id":"https://openalex.org/keywords/voltage","display_name":"Voltage","score":0.11256024241447449}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.694710373878479},{"id":"https://openalex.org/C66322947","wikidata":"https://www.wikidata.org/wiki/Q11658","display_name":"Transformer","level":3,"score":0.5913571119308472},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4834533631801605},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3963271379470825},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.33015668392181396},{"id":"https://openalex.org/C119599485","wikidata":"https://www.wikidata.org/wiki/Q43035","display_name":"Electrical engineering","level":1,"score":0.17884132266044617},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.1607590913772583},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.11693495512008667},{"id":"https://openalex.org/C165801399","wikidata":"https://www.wikidata.org/wiki/Q25428","display_name":"Voltage","level":2,"score":0.11256024241447449},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-022-00638-z","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-022-00638-z","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-022-00638-z","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:36056425","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36056425","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 cheminformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:9e2a1c9d4f1740c38e2c95c6e9862792","is_oa":true,"landing_page_url":"https://doaj.org/article/9e2a1c9d4f1740c38e2c95c6e9862792","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 14, Iss 1, Pp 1-14 (2022)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:9438336","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9438336","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-022-00638-z","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-022-00638-z","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-022-00638-z","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1774537051","display_name":null,"funder_award_id":"81903438","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2087396116","display_name":null,"funder_award_id":"China","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3085993365","display_name":null,"funder_award_id":"(Grant No.","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3317480652","display_name":null,"funder_award_id":"Science","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G4675998323","display_name":null,"funder_award_id":"No. 81903438","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5939423041","display_name":null,"funder_award_id":"Technology","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5994120800","display_name":null,"funder_award_id":"Natural","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7726157001","display_name":null,"funder_award_id":"Grant No.","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7984182621","display_name":null,"funder_award_id":"LD22H300004","funder_id":"https://openalex.org/F4320338464","funder_display_name":"Natural Science Foundation of Zhejiang Province"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320322927","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884"},{"id":"https://openalex.org/F4320325031","display_name":"Zhejiang University of Technology","ror":"https://ror.org/02djqfd08"},{"id":"https://openalex.org/F4320338464","display_name":"Natural Science Foundation of Zhejiang Province","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4294243662.pdf","grobid_xml":"https://content.openalex.org/works/W4294243662.grobid-xml"},"referenced_works_count":33,"referenced_works":["https://openalex.org/W1987275914","https://openalex.org/W2009605433","https://openalex.org/W2014731568","https://openalex.org/W2033834272","https://openalex.org/W2041686943","https://openalex.org/W2062601468","https://openalex.org/W2064535969","https://openalex.org/W2288008384","https://openalex.org/W2328708083","https://openalex.org/W2621742623","https://openalex.org/W2769423117","https://openalex.org/W2769756736","https://openalex.org/W2899838818","https://openalex.org/W2903262661","https://openalex.org/W2947423323","https://openalex.org/W2950955377","https://openalex.org/W2964110616","https://openalex.org/W3008588639","https://openalex.org/W3014689923","https://openalex.org/W3103092523","https://openalex.org/W3117879109","https://openalex.org/W3123901912","https://openalex.org/W3128928362","https://openalex.org/W3133194039","https://openalex.org/W3157679602","https://openalex.org/W3160789623","https://openalex.org/W3182630142","https://openalex.org/W4200077007","https://openalex.org/W4205455490","https://openalex.org/W4296686673","https://openalex.org/W6600553734","https://openalex.org/W6601190526","https://openalex.org/W6605656274"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W4391913857","https://openalex.org/W2358668433","https://openalex.org/W4396701345","https://openalex.org/W2376932109","https://openalex.org/W2001405890","https://openalex.org/W4396696052"],"abstract_inverted_index":{"Deep":[0],"learning":[1],"methods,":[2],"such":[3],"as":[4],"reaction":[5,43,106,121,129],"prediction":[6],"and":[7,67,96,124,131],"retrosynthesis":[8],"analysis,":[9],"have":[10],"demonstrated":[11],"their":[12],"significance":[13],"in":[14],"the":[15,19,52,81,94],"chemical":[16,132],"field.":[17],"However,":[18],"de":[20],"novo":[21],"generation":[22,107],"of":[23,42,98],"novel":[24,40,71,128],"reactions":[25,47,64,73],"using":[26],"artificial":[27],"intelligence":[28],"technology":[29],"requires":[30],"further":[31,86],"exploration.":[32,134],"Inspired":[33],"by":[34,76],"molecular":[35],"generation,":[36],"we":[37],"proposed":[38],"a":[39,55],"task":[41],"generation.":[44],"Herein,":[45],"Heck":[46,72,105],"were":[48,74,90],"applied":[49],"to":[50,61,79,92,108,127],"train":[51],"transformer":[53],"model,":[54,60],"state-of-art":[56],"natural":[57],"language":[58],"process":[59],"generate":[62],"4717":[63],"after":[65],"sampling":[66],"processing.":[68],"Then,":[69],"2253":[70],"confirmed":[75],"organizing":[77],"chemists":[78],"judge":[80],"generated":[82],"reactions.":[83,100],"More":[84],"importantly,":[85],"organic":[87],"synthesis":[88],"experiments":[89],"performed":[91],"verify":[93],"accuracy":[95],"feasibility":[97],"representative":[99],"The":[101],"total":[102],"process,":[103],"from":[104],"experimental":[109],"verification,":[110],"required":[111],"only":[112],"15":[113],"days,":[114],"demonstrating":[115],"that":[116],"our":[117],"model":[118],"has":[119],"well-learned":[120],"rules":[122],"in-depth":[123],"can":[125],"contribute":[126],"discovery":[130],"space":[133]},"counts_by_year":[{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":3},{"year":2022,"cited_by_count":1}],"updated_date":"2026-04-13T07:58:08.660418","created_date":"2025-10-10T00:00:00"}