{"id":"https://openalex.org/W3206623015","doi":"https://doi.org/10.14428/esann/2021.es2021-112","title":"Transformers for Molecular Graph Generation","display_name":"Transformers for Molecular Graph Generation","publication_year":2021,"publication_date":"2021-01-01","ids":{"openalex":"https://openalex.org/W3206623015","doi":"https://doi.org/10.14428/esann/2021.es2021-112","mag":"3206623015"},"language":"en","primary_location":{"id":"doi:10.14428/esann/2021.es2021-112","is_oa":true,"landing_page_url":"https://doi.org/10.14428/esann/2021.es2021-112","pdf_url":"https://doi.org/10.14428/esann/2021.es2021-112","source":{"id":"https://openalex.org/S4306509709","display_name":"ESANN 2021 proceedings","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ESANN 2021 proceedings","raw_type":"proceedings-article"},"type":"conference-paper","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://doi.org/10.14428/esann/2021.es2021-112","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5067981286","display_name":"Tim Cofala","orcid":"https://orcid.org/0000-0002-7439-5792"},"institutions":[{"id":"https://openalex.org/I129877168","display_name":"Carl von Ossietzky Universit\u00e4t Oldenburg","ror":"https://ror.org/033n9gh91","country_code":"DE","type":"education","lineage":["https://openalex.org/I129877168"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Tim Cofala","raw_affiliation_strings":["-University of Oldenburg -Department of Computing Science 26129 Oldenburg -Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"-University of Oldenburg -Department of Computing Science 26129 Oldenburg -Germany","institution_ids":["https://openalex.org/I129877168"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5103020462","display_name":"Oliver Kr\u00e4mer","orcid":"https://orcid.org/0000-0001-7607-1700"},"institutions":[{"id":"https://openalex.org/I129877168","display_name":"Carl von Ossietzky Universit\u00e4t Oldenburg","ror":"https://ror.org/033n9gh91","country_code":"DE","type":"education","lineage":["https://openalex.org/I129877168"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Oliver Kramer","raw_affiliation_strings":["-University of Oldenburg -Department of Computing Science 26129 Oldenburg -Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"-University of Oldenburg -Department of Computing Science 26129 Oldenburg -Germany","institution_ids":["https://openalex.org/I129877168"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I129877168"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":5,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"123","last_page":"128"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9994000196456909,"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":0.9994000196456909,"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":0.9991000294685364,"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/T13083","display_name":"Advanced Text Analysis Techniques","score":0.9786999821662903,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/autoregressive-model","display_name":"Autoregressive model","score":0.7582641839981079},{"id":"https://openalex.org/keywords/transformer","display_name":"Transformer","score":0.7217215299606323},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6765259504318237},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.516918420791626},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.47913333773612976},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.4745177626609802},{"id":"https://openalex.org/keywords/bond-graph","display_name":"Bond graph","score":0.4337732195854187},{"id":"https://openalex.org/keywords/generative-model","display_name":"Generative model","score":0.42609232664108276},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.41949328780174255},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.37800315022468567},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3157396912574768},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.15198922157287598},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.10748016834259033},{"id":"https://openalex.org/keywords/electrical-engineering","display_name":"Electrical engineering","score":0.09140008687973022},{"id":"https://openalex.org/keywords/voltage","display_name":"Voltage","score":0.07409894466400146},{"id":"https://openalex.org/keywords/econometrics","display_name":"Econometrics","score":0.07088145613670349}],"concepts":[{"id":"https://openalex.org/C159877910","wikidata":"https://www.wikidata.org/wiki/Q2202883","display_name":"Autoregressive model","level":2,"score":0.7582641839981079},{"id":"https://openalex.org/C66322947","wikidata":"https://www.wikidata.org/wiki/Q11658","display_name":"Transformer","level":3,"score":0.7217215299606323},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6765259504318237},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.516918420791626},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.47913333773612976},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.4745177626609802},{"id":"https://openalex.org/C187593909","wikidata":"https://www.wikidata.org/wiki/Q838024","display_name":"Bond graph","level":2,"score":0.4337732195854187},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.42609232664108276},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.41949328780174255},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.37800315022468567},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3157396912574768},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.15198922157287598},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.10748016834259033},{"id":"https://openalex.org/C119599485","wikidata":"https://www.wikidata.org/wiki/Q43035","display_name":"Electrical engineering","level":1,"score":0.09140008687973022},{"id":"https://openalex.org/C165801399","wikidata":"https://www.wikidata.org/wiki/Q25428","display_name":"Voltage","level":2,"score":0.07409894466400146},{"id":"https://openalex.org/C149782125","wikidata":"https://www.wikidata.org/wiki/Q160039","display_name":"Econometrics","level":1,"score":0.07088145613670349},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.0},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.14428/esann/2021.es2021-112","is_oa":true,"landing_page_url":"https://doi.org/10.14428/esann/2021.es2021-112","pdf_url":"https://doi.org/10.14428/esann/2021.es2021-112","source":{"id":"https://openalex.org/S4306509709","display_name":"ESANN 2021 proceedings","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ESANN 2021 proceedings","raw_type":"proceedings-article"}],"best_oa_location":{"id":"doi:10.14428/esann/2021.es2021-112","is_oa":true,"landing_page_url":"https://doi.org/10.14428/esann/2021.es2021-112","pdf_url":"https://doi.org/10.14428/esann/2021.es2021-112","source":{"id":"https://openalex.org/S4306509709","display_name":"ESANN 2021 proceedings","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ESANN 2021 proceedings","raw_type":"proceedings-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","score":0.6499999761581421,"display_name":"Affordable and clean energy"}],"awards":[{"id":"https://openalex.org/G845080533","display_name":null,"funder_award_id":"GRK 1765","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"}],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3206623015.pdf","grobid_xml":"https://content.openalex.org/works/W3206623015.grobid-xml"},"referenced_works_count":17,"referenced_works":["https://openalex.org/W2529996553","https://openalex.org/W2578240541","https://openalex.org/W2786103815","https://openalex.org/W2786722833","https://openalex.org/W2806115886","https://openalex.org/W2903425689","https://openalex.org/W2947722296","https://openalex.org/W2951101948","https://openalex.org/W2970709315","https://openalex.org/W2987178699","https://openalex.org/W2998702685","https://openalex.org/W3007702560","https://openalex.org/W3095883070","https://openalex.org/W3098269892","https://openalex.org/W3116865743","https://openalex.org/W4286715520","https://openalex.org/W4287759780"],"related_works":["https://openalex.org/W4365211920","https://openalex.org/W3014948380","https://openalex.org/W4380551139","https://openalex.org/W4317695495","https://openalex.org/W4287117424","https://openalex.org/W4387506531","https://openalex.org/W2087346071","https://openalex.org/W2967848559","https://openalex.org/W4299831724","https://openalex.org/W4283803360"],"abstract_inverted_index":{"This":[0],"work":[1],"introduces":[2],"an":[3,45],"autoregressive":[4,46],"generative":[5],"model":[6,32,70],"for":[7],"graphs":[8,43],"which":[9],"is":[10,52,66,71],"based":[11],"on":[12],"the":[13,19,26,56,69,76],"transformer":[14],"architecture":[15],"and":[16,36,82],"applied":[17],"to":[18,30,54,59,79],"domain":[20],"of":[21,73],"molecular":[22,42],"graph":[23],"generation.":[24],"Utilizing":[25],"multi-head":[27],"self-attention":[28],"mechanism":[29],"directly":[31],"distributions":[33],"over":[34],"atoms":[35],"bonds,":[37],"it":[38],"can":[39],"sample":[40],"new":[41],"in":[44],"manner.":[47],"The":[48],"benchmark":[49],"framework":[50],"MOSES":[51],"used":[53],"compare":[55],"proposed":[57],"approach":[58],"other":[60],"state-of-the-art":[61],"molecule":[62],"generation":[63],"models.":[64],"It":[65],"shown":[67],"that":[68],"capable":[72],"generalizing":[74],"from":[75],"training":[77],"data":[78],"generate":[80],"novel":[81],"realistic":[83],"molecules.":[84]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":1}],"updated_date":"2026-07-14T23:27:15.235271","created_date":"2025-10-10T00:00:00"}