{"id":"https://openalex.org/W2902263363","doi":"https://doi.org/10.1609/aaai.v33i01.33011110","title":"NeVAE: A Deep Generative Model for Molecular Graphs","display_name":"NeVAE: A Deep Generative Model for Molecular Graphs","publication_year":2019,"publication_date":"2019-07-17","ids":{"openalex":"https://openalex.org/W2902263363","doi":"https://doi.org/10.1609/aaai.v33i01.33011110","mag":"2902263363"},"language":"en","primary_location":{"id":"doi:10.1609/aaai.v33i01.33011110","is_oa":true,"landing_page_url":"https://doi.org/10.1609/aaai.v33i01.33011110","pdf_url":"https://aaai.org/ojs/index.php/AAAI/article/download/3903/3781","source":{"id":"https://openalex.org/S4210191458","display_name":"Proceedings of the AAAI Conference on Artificial Intelligence","issn_l":"2159-5399","issn":["2159-5399","2374-3468"],"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/P4310320058","host_organization_name":"Association for the Advancement of Artificial Intelligence","host_organization_lineage":["https://openalex.org/P4310320058"],"host_organization_lineage_names":["Association for the Advancement of Artificial Intelligence"],"type":"conference"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the AAAI Conference on Artificial Intelligence","raw_type":"journal-article"},"type":"conference-paper","indexed_in":["arxiv","crossref","datacite"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://aaai.org/ojs/index.php/AAAI/article/download/3903/3781","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5058145190","display_name":"Bidisha Samanta","orcid":"https://orcid.org/0000-0002-0000-2650"},"institutions":[{"id":"https://openalex.org/I145894827","display_name":"Indian Institute of Technology Kharagpur","ror":"https://ror.org/03w5sq511","country_code":"IN","type":"education","lineage":["https://openalex.org/I145894827"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Bidisha Samanta","raw_affiliation_strings":["Indian Institute of Technology Kharagpur","Indian Institute of Technology\u2013Kharagpur"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Indian Institute of Technology Kharagpur","institution_ids":["https://openalex.org/I145894827"]},{"raw_affiliation_string":"Indian Institute of Technology\u2013Kharagpur","institution_ids":["https://openalex.org/I145894827"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026269420","display_name":"Abir De","orcid":"https://orcid.org/0000-0002-9062-3636"},"institutions":[{"id":"https://openalex.org/I145894827","display_name":"Indian Institute of Technology Kharagpur","ror":"https://ror.org/03w5sq511","country_code":"IN","type":"education","lineage":["https://openalex.org/I145894827"]},{"id":"https://openalex.org/I4210121786","display_name":"Max Planck Institute for Software Systems","ror":"https://ror.org/02pe2kf23","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I4210121786"]}],"countries":["DE","IN"],"is_corresponding":false,"raw_author_name":"Abir DE","raw_affiliation_strings":["Max Planck Institute for Software Systems","Indian Institute of Technology\u2013Kharagpur"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Max Planck Institute for Software Systems","institution_ids":["https://openalex.org/I4210121786"]},{"raw_affiliation_string":"Indian Institute of Technology\u2013Kharagpur","institution_ids":["https://openalex.org/I145894827"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075213655","display_name":"Gourhari Jana","orcid":"https://orcid.org/0000-0001-7864-8489"},"institutions":[{"id":"https://openalex.org/I145894827","display_name":"Indian Institute of Technology Kharagpur","ror":"https://ror.org/03w5sq511","country_code":"IN","type":"education","lineage":["https://openalex.org/I145894827"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Gourhari Jana","raw_affiliation_strings":["Indian Institute of Technology Kharagpur"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Indian Institute of Technology Kharagpur","institution_ids":["https://openalex.org/I145894827"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069414175","display_name":"Pratim Kumar Chattaraj","orcid":"https://orcid.org/0000-0002-5650-7666"},"institutions":[{"id":"https://openalex.org/I145894827","display_name":"Indian Institute of Technology Kharagpur","ror":"https://ror.org/03w5sq511","country_code":"IN","type":"education","lineage":["https://openalex.org/I145894827"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Pratim Kumar Chattaraj","raw_affiliation_strings":["Indian Institute of Technology Kharagpur"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Indian Institute of Technology Kharagpur","institution_ids":["https://openalex.org/I145894827"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073812421","display_name":"Niloy Ganguly","orcid":"https://orcid.org/0000-0002-3967-186X"},"institutions":[{"id":"https://openalex.org/I145894827","display_name":"Indian Institute of Technology Kharagpur","ror":"https://ror.org/03w5sq511","country_code":"IN","type":"education","lineage":["https://openalex.org/I145894827"]},{"id":"https://openalex.org/I4210121786","display_name":"Max Planck Institute for Software Systems","ror":"https://ror.org/02pe2kf23","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I4210121786"]}],"countries":["DE","IN"],"is_corresponding":false,"raw_author_name":"Niloy Ganguly","raw_affiliation_strings":["Indian Institute of Technology, Kharagpur","Max Planck Institute for Software Systems,#TAB#"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Indian Institute of Technology, Kharagpur","institution_ids":["https://openalex.org/I145894827"]},{"raw_affiliation_string":"Max Planck Institute for Software Systems,#TAB#","institution_ids":["https://openalex.org/I4210121786"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5042180520","display_name":"Manuel Gomez-Rodriguez","orcid":"https://orcid.org/0000-0003-3930-1161"},"institutions":[{"id":"https://openalex.org/I4210121786","display_name":"Max Planck Institute for Software Systems","ror":"https://ror.org/02pe2kf23","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I4210121786"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Manuel Gomez Rodriguez","raw_affiliation_strings":["Max Planck Institute for Software Systems","Max Planck Institute for Software Systems,#TAB#"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Max Planck Institute for Software Systems","institution_ids":["https://openalex.org/I4210121786"]},{"raw_affiliation_string":"Max Planck Institute for Software Systems,#TAB#","institution_ids":["https://openalex.org/I4210121786"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":14.3506,"has_fulltext":true,"cited_by_count":18,"citation_normalized_percentile":{"value":0.9935918,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":98},"biblio":{"volume":"33","issue":"01","first_page":"1110","last_page":"1117"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9987000226974487,"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":0.9987000226974487,"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/T10028","display_name":"Topic Modeling","score":0.9797000288963318,"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"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9750999808311462,"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/autoencoder","display_name":"Autoencoder","score":0.7385597229003906},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6797481775283813},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.5738983154296875},{"id":"https://openalex.org/keywords/stability","display_name":"Stability (learning theory)","score":0.5564560890197754},{"id":"https://openalex.org/keywords/generative-model","display_name":"Generative model","score":0.4982340335845947},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.48968008160591125},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.48667842149734497},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4852130711078644},{"id":"https://openalex.org/keywords/euclidean-geometry","display_name":"Euclidean geometry","score":0.45799240469932556},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.4537019431591034},{"id":"https://openalex.org/keywords/encoder","display_name":"Encoder","score":0.44631513953208923},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.4067142605781555},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.3487226963043213},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.289670467376709},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.23049390316009521},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.20348066091537476}],"concepts":[{"id":"https://openalex.org/C101738243","wikidata":"https://www.wikidata.org/wiki/Q786435","display_name":"Autoencoder","level":3,"score":0.7385597229003906},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6797481775283813},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.5738983154296875},{"id":"https://openalex.org/C112972136","wikidata":"https://www.wikidata.org/wiki/Q7595718","display_name":"Stability (learning theory)","level":2,"score":0.5564560890197754},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.4982340335845947},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.48968008160591125},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.48667842149734497},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4852130711078644},{"id":"https://openalex.org/C129782007","wikidata":"https://www.wikidata.org/wiki/Q162886","display_name":"Euclidean geometry","level":2,"score":0.45799240469932556},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.4537019431591034},{"id":"https://openalex.org/C118505674","wikidata":"https://www.wikidata.org/wiki/Q42586063","display_name":"Encoder","level":2,"score":0.44631513953208923},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.4067142605781555},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.3487226963043213},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.289670467376709},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.23049390316009521},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.20348066091537476},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","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},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"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/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0}],"mesh":[],"locations_count":7,"locations":[{"id":"doi:10.1609/aaai.v33i01.33011110","is_oa":true,"landing_page_url":"https://doi.org/10.1609/aaai.v33i01.33011110","pdf_url":"https://aaai.org/ojs/index.php/AAAI/article/download/3903/3781","source":{"id":"https://openalex.org/S4210191458","display_name":"Proceedings of the AAAI Conference on Artificial Intelligence","issn_l":"2159-5399","issn":["2159-5399","2374-3468"],"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/P4310320058","host_organization_name":"Association for the Advancement of Artificial Intelligence","host_organization_lineage":["https://openalex.org/P4310320058"],"host_organization_lineage_names":["Association for the Advancement of Artificial Intelligence"],"type":"conference"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the AAAI Conference on Artificial Intelligence","raw_type":"journal-article"},{"id":"pmh:oai:repositori-api.upf.edu:10230/47190","is_oa":true,"landing_page_url":"http://hdl.handle.net/10230/47190","pdf_url":null,"source":{"id":"https://openalex.org/S4306402615","display_name":"Repositori digital de la UPF (Universitat Pompeu Fabra)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I170486558","host_organization_name":"Universitat Pompeu Fabra","host_organization_lineage":["https://openalex.org/I170486558"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:arXiv.org:1802.05283","is_oa":true,"landing_page_url":"http://arxiv.org/abs/1802.05283","pdf_url":"https://arxiv.org/pdf/1802.05283","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"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":"text"},{"id":"mag:2902263363","is_oa":true,"landing_page_url":"https://arxiv.org/abs/1802.05283","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"arXiv (Cornell University)","raw_type":null},{"id":"pmh:oai:pure.mpg.de:item_3216923","is_oa":false,"landing_page_url":"http://hdl.handle.net/21.11116/0000-0005-F557-5","pdf_url":null,"source":{"id":"https://openalex.org/S4306400654","display_name":"MPG.PuRe (Max Planck Society)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I149899117","host_organization_name":"Max Planck Society","host_organization_lineage":["https://openalex.org/I149899117"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Proceedings of the AAAI Conference on Artificial Intelligence","raw_type":"info:eu-repo/semantics/conferenceObject"},{"id":"doi:10.48550/arxiv.1802.05283","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.1802.05283","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"Preprint"},{"id":"mag:3039085085","is_oa":false,"landing_page_url":"https://jmlr.org/papers/volume21/19-671/19-671.pdf","pdf_url":null,"source":{"id":"https://openalex.org/S118988714","display_name":"Journal of Machine Learning Research","issn_l":"1532-4435","issn":["1532-4435","1533-7928"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310315718","host_organization_name":"The MIT Press","host_organization_lineage":["https://openalex.org/P4310315718","https://openalex.org/P4310316440"],"host_organization_lineage_names":["The MIT Press","Massachusetts Institute of Technology"],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":"Journal of Machine Learning Research","raw_type":null}],"best_oa_location":{"id":"doi:10.1609/aaai.v33i01.33011110","is_oa":true,"landing_page_url":"https://doi.org/10.1609/aaai.v33i01.33011110","pdf_url":"https://aaai.org/ojs/index.php/AAAI/article/download/3903/3781","source":{"id":"https://openalex.org/S4210191458","display_name":"Proceedings of the AAAI Conference on Artificial Intelligence","issn_l":"2159-5399","issn":["2159-5399","2374-3468"],"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/P4310320058","host_organization_name":"Association for the Advancement of Artificial Intelligence","host_organization_lineage":["https://openalex.org/P4310320058"],"host_organization_lineage_names":["Association for the Advancement of Artificial Intelligence"],"type":"conference"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the AAAI Conference on Artificial Intelligence","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.4699999988079071,"id":"https://metadata.un.org/sdg/4","display_name":"Quality Education"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320318428","display_name":"Max Planck Institute for Software Systems","ror":null},{"id":"https://openalex.org/F4320320719","display_name":"Department of Science and Technology, Ministry of Science and Technology, India","ror":"https://ror.org/0101xrq71"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2902263363.pdf","grobid_xml":"https://content.openalex.org/works/W2902263363.grobid-xml"},"referenced_works_count":37,"referenced_works":["https://openalex.org/W1510052597","https://openalex.org/W1631216453","https://openalex.org/W1909320841","https://openalex.org/W1959608418","https://openalex.org/W1965555277","https://openalex.org/W2008620264","https://openalex.org/W2009797711","https://openalex.org/W2023818227","https://openalex.org/W2027482274","https://openalex.org/W2080635178","https://openalex.org/W2099768828","https://openalex.org/W2112681514","https://openalex.org/W2114704115","https://openalex.org/W2119717200","https://openalex.org/W2153579005","https://openalex.org/W2166550586","https://openalex.org/W2519887557","https://openalex.org/W2554952599","https://openalex.org/W2618483264","https://openalex.org/W2618625858","https://openalex.org/W2624431344","https://openalex.org/W2747592475","https://openalex.org/W2786565076","https://openalex.org/W2786722833","https://openalex.org/W2806351858","https://openalex.org/W2963121966","https://openalex.org/W2963124123","https://openalex.org/W2963323889","https://openalex.org/W2963521729","https://openalex.org/W2963676163","https://openalex.org/W2963920355","https://openalex.org/W2964108670","https://openalex.org/W2965344674","https://openalex.org/W3098269892","https://openalex.org/W6657504794","https://openalex.org/W6674989108","https://openalex.org/W6726923012"],"related_works":["https://openalex.org/W3098269892","https://openalex.org/W2964108670","https://openalex.org/W2963121966","https://openalex.org/W2786722833","https://openalex.org/W2786103815","https://openalex.org/W2610148085","https://openalex.org/W2578240541","https://openalex.org/W1975147762","https://openalex.org/W3100751385","https://openalex.org/W2963676163","https://openalex.org/W2963028280","https://openalex.org/W2891814056","https://openalex.org/W2806351858","https://openalex.org/W2099471712","https://openalex.org/W2080635178","https://openalex.org/W1959608418","https://openalex.org/W2160839892","https://openalex.org/W2951749249","https://openalex.org/W2911335128","https://openalex.org/W3201083857"],"abstract_inverted_index":{"Deep":[0],"generative":[1,31],"models":[2,32],"have":[3],"been":[4],"praised":[5],"for":[6,82,94],"their":[7,42],"ability":[8],"to":[9,24,35,41,92,113],"learn":[10],"smooth":[11],"latent":[12,153],"representation":[13,154],"of":[14,57,68,100,117,141,155],"images,":[15],"text,":[16],"and":[17,61,70,87,133],"audio,":[18],"which":[19],"can":[20,129,161],"then":[21],"be":[22],"used":[23],"generate":[25],"new,":[26],"plausible":[27],"data.":[28],"However,":[29],"current":[30],"are":[33,89],"unable":[34],"work":[36],"with":[37,64],"molecular":[38,83],"graphs":[39],"due":[40],"unique":[43],"characteristics\u2014their":[44],"underlying":[45],"structure":[46],"is":[47,111],"not":[48],"Euclidean":[49],"or":[50],"grid-like,":[51],"they":[52,62],"remain":[53],"isomorphic":[54],"under":[55],"permutation":[56],"the":[58,95,109,121,142,151],"nodes":[59,69],"labels,":[60],"come":[63],"a":[65,78,115],"different":[66],"number":[67],"edges.":[71],"In":[72,104],"this":[73],"paper,":[74],"we":[75,160],"propose":[76],"NeVAE,":[77],"novel":[79,134],"variational":[80],"autoencoder":[81],"graphs,":[84],"whose":[85],"encoder":[86],"decoder":[88,110],"specially":[90],"designed":[91],"account":[93],"above":[96],"properties":[97,119,169],"by":[98,106,146],"means":[99],"several":[101,139],"technical":[102],"innovations.":[103],"addition,":[105],"using":[107],"masking,":[108],"able":[112],"guarantee":[114],"set":[116],"valid":[118],"in":[120],"generated":[122],"molecules.":[123],"Experiments":[124],"reveal":[125],"that":[126,165],"our":[127,157],"model":[128,158],"discover":[130],"plausible,":[131],"diverse":[132],"molecules":[135,156,164],"more":[136,170],"effectively":[137,171],"than":[138,172],"state":[140],"art":[143],"methods.":[144],"Moreover,":[145],"utilizing":[147],"Bayesian":[148],"optimization":[149],"over":[150],"continuous":[152],"finds,":[159],"also":[162],"find":[163],"maximize":[166],"certain":[167],"desirable":[168],"alternatives.":[173]},"counts_by_year":[{"year":2023,"cited_by_count":2},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":4}],"updated_date":"2026-08-15T07:11:24.734988","created_date":"2025-10-10T00:00:00"}