{"id":"https://openalex.org/W4392904687","doi":"https://doi.org/10.1109/icassp48485.2024.10447480","title":"De Novo Molecule Generation with Graph Latent Diffusion Model","display_name":"De Novo Molecule Generation with Graph Latent Diffusion Model","publication_year":2024,"publication_date":"2024-03-18","ids":{"openalex":"https://openalex.org/W4392904687","doi":"https://doi.org/10.1109/icassp48485.2024.10447480"},"language":"en","primary_location":{"id":"doi:10.1109/icassp48485.2024.10447480","is_oa":false,"landing_page_url":"http://dx.doi.org/10.1109/icassp48485.2024.10447480","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ICASSP 2024 - 2024 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP)","raw_type":"proceedings-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/A5004246659","display_name":"Conghao Wang","orcid":"https://orcid.org/0000-0002-6102-6576"},"institutions":[{"id":"https://openalex.org/I172675005","display_name":"Nanyang Technological University","ror":"https://ror.org/02e7b5302","country_code":"SG","type":"education","lineage":["https://openalex.org/I172675005"]}],"countries":["SG"],"is_corresponding":false,"raw_author_name":"Conghao Wang","raw_affiliation_strings":["Nanyang Technological University,School of Computer Science and Engineering,Singapore","School of Computer Science and Engineering, Nanyang Technological University, Singapore"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Nanyang Technological University,School of Computer Science and Engineering,Singapore","institution_ids":["https://openalex.org/I172675005"]},{"raw_affiliation_string":"School of Computer Science and Engineering, Nanyang Technological University, Singapore","institution_ids":["https://openalex.org/I172675005"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055594540","display_name":"Hiok Hian Ong","orcid":"https://orcid.org/0009-0000-8104-7385"},"institutions":[{"id":"https://openalex.org/I172675005","display_name":"Nanyang Technological University","ror":"https://ror.org/02e7b5302","country_code":"SG","type":"education","lineage":["https://openalex.org/I172675005"]}],"countries":["SG"],"is_corresponding":false,"raw_author_name":"Hiok Hian Ong","raw_affiliation_strings":["Nanyang Technological University,School of Computer Science and Engineering,Singapore","School of Computer Science and Engineering, Nanyang Technological University, Singapore"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Nanyang Technological University,School of Computer Science and Engineering,Singapore","institution_ids":["https://openalex.org/I172675005"]},{"raw_affiliation_string":"School of Computer Science and Engineering, Nanyang Technological University, Singapore","institution_ids":["https://openalex.org/I172675005"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052198100","display_name":"Shunsuke Chiba","orcid":"https://orcid.org/0000-0003-2039-023X"},"institutions":[{"id":"https://openalex.org/I172675005","display_name":"Nanyang Technological University","ror":"https://ror.org/02e7b5302","country_code":"SG","type":"education","lineage":["https://openalex.org/I172675005"]}],"countries":["SG"],"is_corresponding":false,"raw_author_name":"Shunsuke Chiba","raw_affiliation_strings":["Nanyang Technological University,School of Chemistry, Chemical Engineering and Biotechnology,Singapore","School of Chemistry, Chemical Engineering and Biotechnology, Nanyang Technological University, Singapore"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Nanyang Technological University,School of Chemistry, Chemical Engineering and Biotechnology,Singapore","institution_ids":["https://openalex.org/I172675005"]},{"raw_affiliation_string":"School of Chemistry, Chemical Engineering and Biotechnology, Nanyang Technological University, Singapore","institution_ids":["https://openalex.org/I172675005"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5026076885","display_name":"Jagath C. Rajapakse","orcid":"https://orcid.org/0000-0001-7944-1658"},"institutions":[{"id":"https://openalex.org/I172675005","display_name":"Nanyang Technological University","ror":"https://ror.org/02e7b5302","country_code":"SG","type":"education","lineage":["https://openalex.org/I172675005"]}],"countries":["SG"],"is_corresponding":false,"raw_author_name":"Jagath C. Rajapakse","raw_affiliation_strings":["Nanyang Technological University,School of Computer Science and Engineering,Singapore","School of Computer Science and Engineering, Nanyang Technological University, Singapore"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Nanyang Technological University,School of Computer Science and Engineering,Singapore","institution_ids":["https://openalex.org/I172675005"]},{"raw_affiliation_string":"School of Computer Science and Engineering, Nanyang Technological University, Singapore","institution_ids":["https://openalex.org/I172675005"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I172675005"],"apc_list":null,"apc_paid":null,"fwci":0.3126,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.55780166,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":95},"biblio":{"volume":null,"issue":null,"first_page":"2121","last_page":"2125"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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":0.9990000128746033,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9986000061035156,"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":0.6787307262420654},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.660850465297699},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.6252850294113159},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.56122887134552},{"id":"https://openalex.org/keywords/generative-model","display_name":"Generative model","score":0.5361279249191284},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.4590083956718445},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.45214492082595825},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.41360482573509216},{"id":"https://openalex.org/keywords/diffusion","display_name":"Diffusion","score":0.4114688038825989},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.4099001884460449},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.32433342933654785},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.3196220099925995},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.1236153244972229},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.0968346893787384}],"concepts":[{"id":"https://openalex.org/C101738243","wikidata":"https://www.wikidata.org/wiki/Q786435","display_name":"Autoencoder","level":3,"score":0.6787307262420654},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.660850465297699},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.6252850294113159},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.56122887134552},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.5361279249191284},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.4590083956718445},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.45214492082595825},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.41360482573509216},{"id":"https://openalex.org/C69357855","wikidata":"https://www.wikidata.org/wiki/Q163214","display_name":"Diffusion","level":2,"score":0.4114688038825989},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.4099001884460449},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.32433342933654785},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.3196220099925995},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.1236153244972229},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0968346893787384},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1109/icassp48485.2024.10447480","is_oa":false,"landing_page_url":"http://dx.doi.org/10.1109/icassp48485.2024.10447480","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ICASSP 2024 - 2024 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP)","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":28,"referenced_works":["https://openalex.org/W1583837637","https://openalex.org/W2558999090","https://openalex.org/W2784823820","https://openalex.org/W2806351858","https://openalex.org/W2900694120","https://openalex.org/W3036167779","https://openalex.org/W3037013468","https://openalex.org/W3096831136","https://openalex.org/W3133498786","https://openalex.org/W3162926177","https://openalex.org/W3177150392","https://openalex.org/W3213940558","https://openalex.org/W4224305896","https://openalex.org/W4289436753","https://openalex.org/W4297951436","https://openalex.org/W4298185360","https://openalex.org/W4312933868","https://openalex.org/W6747826347","https://openalex.org/W6747927160","https://openalex.org/W6779823529","https://openalex.org/W6780673046","https://openalex.org/W6791026688","https://openalex.org/W6795288823","https://openalex.org/W6797906067","https://openalex.org/W6802320626","https://openalex.org/W6809966130","https://openalex.org/W6810237769","https://openalex.org/W6843464061"],"related_works":["https://openalex.org/W2973074952","https://openalex.org/W4365211920","https://openalex.org/W3014948380","https://openalex.org/W4283395020","https://openalex.org/W4320732452","https://openalex.org/W4394785709","https://openalex.org/W135095951","https://openalex.org/W4286980196","https://openalex.org/W4385588199","https://openalex.org/W4309969736"],"abstract_inverted_index":{"De":[0],"novo":[1,29],"generation":[2,98],"of":[3,14,45,99],"molecules":[4,35],"is":[5],"a":[6,37,61,69,78],"crucial":[7],"task":[8],"in":[9,27,36,72],"drug":[10,30],"discovery.":[11],"The":[12],"blossom":[13],"deep":[15],"learning-based":[16],"generative":[17],"models,":[18,21],"especially":[19],"diffusion":[20,70,82],"has":[22],"brought":[23],"forth":[24],"promising":[25],"advancements":[26],"de":[28],"design":[31],"by":[32,77],"finding":[33],"optimal":[34],"directed":[38],"manner.":[39],"However,":[40],"due":[41],"to":[42],"the":[43,73],"complexity":[44],"chemical":[46],"space,":[47],"existing":[48],"approaches":[49],"can":[50],"only":[51],"generate":[52],"extremely":[53],"small":[54],"molecules.":[55,102],"In":[56],"this":[57],"study,":[58],"we":[59],"propose":[60],"Graph":[62],"Latent":[63],"Diffusion":[64],"Model":[65],"(GLDM)":[66],"that":[67],"operates":[68],"model":[71],"latent":[74,85],"space":[75],"modeled":[76],"pretrained":[79],"autoencoder.":[80],"Applying":[81],"processs":[83],"on":[84,107],"representations":[86],"rather":[87],"than":[88],"original":[89],"molecular":[90],"graphs,":[91],"GLDM":[92,103],"improves":[93],"training":[94],"efficiency":[95],"and":[96],"enables":[97],"larger":[100],"drug-like":[101],"achieves":[104],"state-of-the-art":[105],"results":[106],"GuacaMol":[108],"benchmarks.":[109]},"counts_by_year":[{"year":2025,"cited_by_count":1}],"updated_date":"2026-06-26T08:34:08.712188","created_date":"2025-10-10T00:00:00"}