{"id":"https://openalex.org/W7154610317","doi":"https://doi.org/10.14428/esann/2026.es2026-129","title":"Ring-constrained Molecular Graph Generation with Diffusion Models","display_name":"Ring-constrained Molecular Graph Generation with Diffusion Models","publication_year":2026,"publication_date":"2026-01-01","ids":{"openalex":"https://openalex.org/W7154610317","doi":"https://doi.org/10.14428/esann/2026.es2026-129"},"language":"en","primary_location":{"id":"doi:10.14428/esann/2026.es2026-129","is_oa":true,"landing_page_url":"https://doi.org/10.14428/esann/2026.es2026-129","pdf_url":"https://doi.org/10.14428/esann/2026.es2026-129","source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ESANN 2026 proceesdings","raw_type":"proceedings-article"},"type":"conference-paper","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.14428/esann/2026.es2026-129","any_repository_has_fulltext":null},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5127949250","display_name":"Davide Rigoni","orcid":null},"institutions":[{"id":"https://openalex.org/I138689650","display_name":"University of Padua","ror":"https://ror.org/00240q980","country_code":"IT","type":"education","lineage":["https://openalex.org/I138689650"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Davide Rigoni","raw_affiliation_strings":["University of Padova - Dept of Mathematics \" Tullio Levi-Civita\" Via Trieste , 63 , 35121 Padova - Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Padova - Dept of Mathematics \" Tullio Levi-Civita\" Via Trieste , 63 , 35121 Padova - Italy","institution_ids":["https://openalex.org/I138689650"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5133823498","display_name":"Rana \u0130\u015flek","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Rana \u0130\u015flek","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5088959189","display_name":"Nicol\u00f2 Navarin","orcid":"https://orcid.org/0000-0002-4108-1754"},"institutions":[{"id":"https://openalex.org/I138689650","display_name":"University of Padua","ror":"https://ror.org/00240q980","country_code":"IT","type":"education","lineage":["https://openalex.org/I138689650"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Nicol\u00f2 Navarin","raw_affiliation_strings":["University of Padova - Dept of Mathematics \" Tullio Levi-Civita\" Via Trieste , 63 , 35121 Padova - Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Padova - Dept of Mathematics \" Tullio Levi-Civita\" Via Trieste , 63 , 35121 Padova - Italy","institution_ids":["https://openalex.org/I138689650"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.40310078,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"87","last_page":"92"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11476","display_name":"Graph theory and applications","score":0.11339999735355377,"subfield":{"id":"https://openalex.org/subfields/2608","display_name":"Geometry and Topology"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11476","display_name":"Graph theory and applications","score":0.11339999735355377,"subfield":{"id":"https://openalex.org/subfields/2608","display_name":"Geometry and Topology"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10578","display_name":"Supramolecular Chemistry and Complexes","score":0.08250000327825546,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.07959999889135361,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.4997999966144562},{"id":"https://openalex.org/keywords/graph-theory","display_name":"Graph theory","score":0.3483999967575073},{"id":"https://openalex.org/keywords/diffusion","display_name":"Diffusion","score":0.33640000224113464},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.24809999763965607}],"concepts":[{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.4997999966144562},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.43560001254081726},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.37290000915527344},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.35589998960494995},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3521000146865845},{"id":"https://openalex.org/C88230418","wikidata":"https://www.wikidata.org/wiki/Q131476","display_name":"Graph theory","level":2,"score":0.3483999967575073},{"id":"https://openalex.org/C69357855","wikidata":"https://www.wikidata.org/wiki/Q163214","display_name":"Diffusion","level":2,"score":0.33640000224113464},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3343000113964081},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.24809999763965607},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.2451999932527542}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.14428/esann/2026.es2026-129","is_oa":true,"landing_page_url":"https://doi.org/10.14428/esann/2026.es2026-129","pdf_url":"https://doi.org/10.14428/esann/2026.es2026-129","source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ESANN 2026 proceesdings","raw_type":"proceedings-article"},{"id":"pmh:oai:www.research.unipd.it:11577/3591800","is_oa":false,"landing_page_url":"https://hdl.handle.net/11577/3591800","pdf_url":null,"source":{"id":"https://openalex.org/S4306402547","display_name":"Padua Research Archive (University of Padova)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I138689650","host_organization_name":"University of Padua","host_organization_lineage":["https://openalex.org/I138689650"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/conferenceObject"}],"best_oa_location":{"id":"doi:10.14428/esann/2026.es2026-129","is_oa":true,"landing_page_url":"https://doi.org/10.14428/esann/2026.es2026-129","pdf_url":"https://doi.org/10.14428/esann/2026.es2026-129","source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ESANN 2026 proceesdings","raw_type":"proceedings-article"},"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321966","display_name":"Universit\u00e0 degli Studi di Padova","ror":"https://ror.org/00240q980"},{"id":"https://openalex.org/F4320323831","display_name":"Universit\u00e9 de Lausanne","ror":"https://ror.org/019whta54"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7154610317.pdf","grobid_xml":"https://content.openalex.org/works/W7154610317.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"Designing":[0],"molecules":[1],"with":[2,82],"specific":[3],"attributes":[4],"is":[5],"vital":[6],"in":[7,51,74],"drug":[8],"discovery":[9],"and":[10,21,31,41,80],"materials":[11],"science.Ring":[12],"structures":[13],"are":[14,28],"key":[15],"to":[16],"a":[17,67],"molecule's":[18],"stability,":[19],"reactivity,":[20],"biological":[22],"interactions,":[23],"ensuring":[24],"that":[25],"designed":[26],"compounds":[27],"both":[29],"feasible":[30],"synthetically":[32],"viable,":[33],"thereby":[34],"increasing":[35],"their":[36],"potential":[37],"for":[38,50,69],"lab":[39],"production":[40],"therapeutic":[42],"use.Generative":[43],"diffusion":[44],"models":[45],"have":[46],"become":[47],"essential":[48],"tools":[49],"silico":[52],"molecule":[53,75],"generation.However,":[54],"integrating":[55],"structural":[56],"constraints,":[57],"especially":[58],"those":[59],"involving":[60],"ring":[61],"structures,":[62],"remains":[63],"challenging.This":[64],"study":[65],"introduces":[66],"method":[68],"applying":[70],"hard":[71],"ring-related":[72],"constraints":[73],"generation,":[76],"enhancing":[77],"synthetic":[78],"validity":[79],"utility,":[81],"evaluations":[83],"on":[84],"the":[85],"QM9":[86],"dataset.":[87]},"counts_by_year":[],"updated_date":"2026-07-29T14:22:42.915294","created_date":"2026-04-17T00:00:00"}
