{"id":"https://openalex.org/W4388139550","doi":"https://doi.org/10.1007/s10489-023-05048-8","title":"BiG2S: A dual task graph-to-sequence model for the end-to-end template-free reaction prediction","display_name":"BiG2S: A dual task graph-to-sequence model for the end-to-end template-free reaction prediction","publication_year":2023,"publication_date":"2023-11-01","ids":{"openalex":"https://openalex.org/W4388139550","doi":"https://doi.org/10.1007/s10489-023-05048-8"},"language":"en","primary_location":{"id":"doi:10.1007/s10489-023-05048-8","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10489-023-05048-8","pdf_url":null,"source":{"id":"https://openalex.org/S74726891","display_name":"Applied Intelligence","issn_l":"0924-669X","issn":["0924-669X","1573-7497"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Applied Intelligence","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5063199244","display_name":"Haozhe Hu","orcid":"https://orcid.org/0009-0007-6061-0141"},"institutions":[{"id":"https://openalex.org/I4800084","display_name":"Southwest Jiaotong University","ror":"https://ror.org/00hn7w693","country_code":"CN","type":"education","lineage":["https://openalex.org/I4800084"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Haozhe Hu","raw_affiliation_strings":["School of Computing and Artificial Intelligence, Southwest Jiaotong University, 611756, Chengdu, Sichuan, China"],"affiliations":[{"raw_affiliation_string":"School of Computing and Artificial Intelligence, Southwest Jiaotong University, 611756, Chengdu, Sichuan, China","institution_ids":["https://openalex.org/I4800084"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032395367","display_name":"Yongquan Jiang","orcid":null},"institutions":[{"id":"https://openalex.org/I4210127216","display_name":"Ministry of Transport","ror":"https://ror.org/031wq1t38","country_code":"CN","type":"government","lineage":["https://openalex.org/I4210127216"]},{"id":"https://openalex.org/I4800084","display_name":"Southwest Jiaotong University","ror":"https://ror.org/00hn7w693","country_code":"CN","type":"education","lineage":["https://openalex.org/I4800084"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yongquan Jiang","raw_affiliation_strings":["Engineering Research Center of Sustainable Urban Intelligent Transportation, Ministry of Education, Beijing, China","School of Computing and Artificial Intelligence, Southwest Jiaotong University, 611756, Chengdu, Sichuan, China"],"affiliations":[{"raw_affiliation_string":"Engineering Research Center of Sustainable Urban Intelligent Transportation, Ministry of Education, Beijing, China","institution_ids":["https://openalex.org/I4210127216"]},{"raw_affiliation_string":"School of Computing and Artificial Intelligence, Southwest Jiaotong University, 611756, Chengdu, Sichuan, China","institution_ids":["https://openalex.org/I4800084"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068951317","display_name":"Yan Yang","orcid":"https://orcid.org/0000-0002-6134-6094"},"institutions":[{"id":"https://openalex.org/I4800084","display_name":"Southwest Jiaotong University","ror":"https://ror.org/00hn7w693","country_code":"CN","type":"education","lineage":["https://openalex.org/I4800084"]},{"id":"https://openalex.org/I4210127216","display_name":"Ministry of Transport","ror":"https://ror.org/031wq1t38","country_code":"CN","type":"government","lineage":["https://openalex.org/I4210127216"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yan Yang","raw_affiliation_strings":["Engineering Research Center of Sustainable Urban Intelligent Transportation, Ministry of Education, Beijing, China","School of Computing and Artificial Intelligence, Southwest Jiaotong University, 611756, Chengdu, Sichuan, China"],"affiliations":[{"raw_affiliation_string":"Engineering Research Center of Sustainable Urban Intelligent Transportation, Ministry of Education, Beijing, China","institution_ids":["https://openalex.org/I4210127216"]},{"raw_affiliation_string":"School of Computing and Artificial Intelligence, Southwest Jiaotong University, 611756, Chengdu, Sichuan, China","institution_ids":["https://openalex.org/I4800084"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5069847877","display_name":"Jim X. Chen","orcid":"https://orcid.org/0000-0002-4521-5174"},"institutions":[{"id":"https://openalex.org/I162714631","display_name":"George Mason University","ror":"https://ror.org/02jqj7156","country_code":"US","type":"education","lineage":["https://openalex.org/I162714631"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jim X. Chen","raw_affiliation_strings":["Department of Computer Science, George Mason University, 22030, Fairfax, Virginia, USA"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science, George Mason University, 22030, Fairfax, Virginia, USA","institution_ids":["https://openalex.org/I162714631"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5063199244"],"corresponding_institution_ids":["https://openalex.org/I4800084"],"apc_list":{"value":2390,"currency":"EUR","value_usd":2990},"apc_paid":null,"fwci":0.4863,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.56599931,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"53","issue":"24","first_page":"29620","last_page":"29637"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998999834060669,"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"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998999834060669,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9973000288009644,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9847999811172485,"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":0.8514602780342102},{"id":"https://openalex.org/keywords/retrosynthetic-analysis","display_name":"Retrosynthetic analysis","score":0.6869614124298096},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.5905267000198364},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5371338725090027},{"id":"https://openalex.org/keywords/machine-translation","display_name":"Machine translation","score":0.5355237722396851},{"id":"https://openalex.org/keywords/task","display_name":"Task (project management)","score":0.5290939807891846},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.5197667479515076},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.45412153005599976},{"id":"https://openalex.org/keywords/outcome","display_name":"Outcome (game theory)","score":0.4140510559082031},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3904590606689453},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.326870858669281}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.8514602780342102},{"id":"https://openalex.org/C42437451","wikidata":"https://www.wikidata.org/wiki/Q902227","display_name":"Retrosynthetic analysis","level":3,"score":0.6869614124298096},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.5905267000198364},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5371338725090027},{"id":"https://openalex.org/C203005215","wikidata":"https://www.wikidata.org/wiki/Q79798","display_name":"Machine translation","level":2,"score":0.5355237722396851},{"id":"https://openalex.org/C2780451532","wikidata":"https://www.wikidata.org/wiki/Q759676","display_name":"Task (project management)","level":2,"score":0.5290939807891846},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.5197667479515076},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.45412153005599976},{"id":"https://openalex.org/C148220186","wikidata":"https://www.wikidata.org/wiki/Q7111912","display_name":"Outcome (game theory)","level":2,"score":0.4140510559082031},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3904590606689453},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.326870858669281},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"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/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"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/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C187736073","wikidata":"https://www.wikidata.org/wiki/Q2920921","display_name":"Management","level":1,"score":0.0},{"id":"https://openalex.org/C144237770","wikidata":"https://www.wikidata.org/wiki/Q747534","display_name":"Mathematical economics","level":1,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1007/s10489-023-05048-8","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10489-023-05048-8","pdf_url":null,"source":{"id":"https://openalex.org/S74726891","display_name":"Applied Intelligence","issn_l":"0924-669X","issn":["0924-669X","1573-7497"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Applied Intelligence","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.6100000143051147}],"awards":[{"id":"https://openalex.org/G1035197063","display_name":null,"funder_award_id":"No.61976247","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3077190395","display_name":null,"funder_award_id":"No.2682021ZTPY110","funder_id":"https://openalex.org/F4320335787","funder_display_name":"Fundamental Research Funds for the Central Universities"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320335787","display_name":"Fundamental Research Funds for the Central Universities","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":35,"referenced_works":["https://openalex.org/W1981276685","https://openalex.org/W2157331557","https://openalex.org/W2183341477","https://openalex.org/W2551217916","https://openalex.org/W2580919858","https://openalex.org/W2621742623","https://openalex.org/W2747592475","https://openalex.org/W2769756736","https://openalex.org/W2783658781","https://openalex.org/W2789366878","https://openalex.org/W2799620402","https://openalex.org/W2899663614","https://openalex.org/W2908510526","https://openalex.org/W2947423323","https://openalex.org/W2963212250","https://openalex.org/W2963351448","https://openalex.org/W2966357564","https://openalex.org/W2972608805","https://openalex.org/W2979826702","https://openalex.org/W2994678679","https://openalex.org/W3009202547","https://openalex.org/W3034516664","https://openalex.org/W3088265803","https://openalex.org/W3094771832","https://openalex.org/W3103092523","https://openalex.org/W3119022334","https://openalex.org/W3152975457","https://openalex.org/W3155806510","https://openalex.org/W3174318304","https://openalex.org/W3181403764","https://openalex.org/W3189262114","https://openalex.org/W4226102207","https://openalex.org/W4226159083","https://openalex.org/W4286901673","https://openalex.org/W4378219995"],"related_works":["https://openalex.org/W4385784498","https://openalex.org/W1443743067","https://openalex.org/W4385842036","https://openalex.org/W4285584547","https://openalex.org/W2910734083","https://openalex.org/W3101473090","https://openalex.org/W4288371066","https://openalex.org/W4285670373","https://openalex.org/W4390658374","https://openalex.org/W4385784463"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}