{"id":"https://openalex.org/W4414360220","doi":"https://doi.org/10.24963/ijcai.2025/1035","title":"MolHFCNet: Enhancing Molecular Graph Representations with Hierarchical Feature Combining and Hybrid Pretraining","display_name":"MolHFCNet: Enhancing Molecular Graph Representations with Hierarchical Feature Combining and Hybrid Pretraining","publication_year":2025,"publication_date":"2025-09-01","ids":{"openalex":"https://openalex.org/W4414360220","doi":"https://doi.org/10.24963/ijcai.2025/1035"},"language":"en","primary_location":{"id":"doi:10.24963/ijcai.2025/1035","is_oa":false,"landing_page_url":"https://doi.org/10.24963/ijcai.2025/1035","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the Thirty-Fourth International Joint Conference on Artificial Intelligence","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/A5057088479","display_name":"Duy-Long Nguyen","orcid":"https://orcid.org/0000-0002-6721-9563"},"institutions":[{"id":"https://openalex.org/I94518387","display_name":"Hanoi University of Science and Technology","ror":"https://ror.org/04nyv3z04","country_code":"VN","type":"education","lineage":["https://openalex.org/I94518387"]}],"countries":["VN"],"is_corresponding":true,"raw_author_name":"Duy-Long Nguyen","raw_affiliation_strings":["Hanoi University of Science and Technology, Hanoi, Vietnam"],"affiliations":[{"raw_affiliation_string":"Hanoi University of Science and Technology, Hanoi, Vietnam","institution_ids":["https://openalex.org/I94518387"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5119679429","display_name":"Duc-Luong Ho-Viet","orcid":null},"institutions":[{"id":"https://openalex.org/I94518387","display_name":"Hanoi University of Science and Technology","ror":"https://ror.org/04nyv3z04","country_code":"VN","type":"education","lineage":["https://openalex.org/I94518387"]}],"countries":["VN"],"is_corresponding":false,"raw_author_name":"Duc-Luong Ho-Viet","raw_affiliation_strings":["Hanoi University of Science and Technology, Hanoi, Vietnam"],"affiliations":[{"raw_affiliation_string":"Hanoi University of Science and Technology, Hanoi, Vietnam","institution_ids":["https://openalex.org/I94518387"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5119679430","display_name":"Anh-Thu Ngo-Tran","orcid":null},"institutions":[{"id":"https://openalex.org/I94518387","display_name":"Hanoi University of Science and Technology","ror":"https://ror.org/04nyv3z04","country_code":"VN","type":"education","lineage":["https://openalex.org/I94518387"]}],"countries":["VN"],"is_corresponding":false,"raw_author_name":"Anh-Thu Ngo-Tran","raw_affiliation_strings":["Hanoi University of Science and Technology, Hanoi, Vietnam"],"affiliations":[{"raw_affiliation_string":"Hanoi University of Science and Technology, Hanoi, Vietnam","institution_ids":["https://openalex.org/I94518387"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091333725","display_name":"Quang H. Nguyen","orcid":"https://orcid.org/0000-0001-9080-4499"},"institutions":[{"id":"https://openalex.org/I94518387","display_name":"Hanoi University of Science and Technology","ror":"https://ror.org/04nyv3z04","country_code":"VN","type":"education","lineage":["https://openalex.org/I94518387"]}],"countries":["VN"],"is_corresponding":false,"raw_author_name":"Quang H. Nguyen","raw_affiliation_strings":["Hanoi University of Science and Technology, Hanoi, Vietnam"],"affiliations":[{"raw_affiliation_string":"Hanoi University of Science and Technology, Hanoi, Vietnam","institution_ids":["https://openalex.org/I94518387"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5091142923","display_name":"Binh P. Nguyen","orcid":"https://orcid.org/0000-0001-6203-6664"},"institutions":[{"id":"https://openalex.org/I41156924","display_name":"Victoria University of Wellington","ror":"https://ror.org/0040r6f76","country_code":"NZ","type":"education","lineage":["https://openalex.org/I41156924"]}],"countries":["NZ"],"is_corresponding":false,"raw_author_name":"Binh P. Nguyen","raw_affiliation_strings":["Victoria University of Wellington, Wellington, New Zealand"],"affiliations":[{"raw_affiliation_string":"Victoria University of Wellington, Wellington, New Zealand","institution_ids":["https://openalex.org/I41156924"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5057088479"],"corresponding_institution_ids":["https://openalex.org/I94518387"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.27920169,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"9313","last_page":"9321"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9977999925613403,"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":0.9977999925613403,"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":0.9958999752998352,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.9869999885559082,"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/graph","display_name":"Graph","score":0.6299999952316284},{"id":"https://openalex.org/keywords/feature","display_name":"Feature (linguistics)","score":0.5745000243186951},{"id":"https://openalex.org/keywords/molecular-graph","display_name":"Molecular graph","score":0.538100004196167},{"id":"https://openalex.org/keywords/flexibility","display_name":"Flexibility (engineering)","score":0.44020000100135803},{"id":"https://openalex.org/keywords/feature-learning","display_name":"Feature learning","score":0.41690000891685486},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.4106000065803528},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.4074999988079071},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.38909998536109924}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7062000036239624},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.6299999952316284},{"id":"https://openalex.org/C2776401178","wikidata":"https://www.wikidata.org/wiki/Q12050496","display_name":"Feature (linguistics)","level":2,"score":0.5745000243186951},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5648999810218811},{"id":"https://openalex.org/C2780022179","wikidata":"https://www.wikidata.org/wiki/Q1986794","display_name":"Molecular graph","level":3,"score":0.538100004196167},{"id":"https://openalex.org/C2780598303","wikidata":"https://www.wikidata.org/wiki/Q65921492","display_name":"Flexibility (engineering)","level":2,"score":0.44020000100135803},{"id":"https://openalex.org/C59404180","wikidata":"https://www.wikidata.org/wiki/Q17013334","display_name":"Feature learning","level":2,"score":0.41690000891685486},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.4106000065803528},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.4074999988079071},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.38909998536109924},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.37770000100135803},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.35339999198913574},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.3391000032424927},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.3240000009536743},{"id":"https://openalex.org/C101814296","wikidata":"https://www.wikidata.org/wiki/Q5439685","display_name":"Feature model","level":3,"score":0.2888000011444092},{"id":"https://openalex.org/C179799912","wikidata":"https://www.wikidata.org/wiki/Q205084","display_name":"Computational complexity theory","level":2,"score":0.2856000065803528},{"id":"https://openalex.org/C66024118","wikidata":"https://www.wikidata.org/wiki/Q1122506","display_name":"Computational model","level":2,"score":0.2687000036239624},{"id":"https://openalex.org/C116409475","wikidata":"https://www.wikidata.org/wiki/Q1385056","display_name":"External Data Representation","level":2,"score":0.26759999990463257},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.2653000056743622},{"id":"https://openalex.org/C88230418","wikidata":"https://www.wikidata.org/wiki/Q131476","display_name":"Graph theory","level":2,"score":0.2599000036716461},{"id":"https://openalex.org/C2776145971","wikidata":"https://www.wikidata.org/wiki/Q30673951","display_name":"Labeled data","level":2,"score":0.2556000053882599},{"id":"https://openalex.org/C2983203078","wikidata":"https://www.wikidata.org/wiki/Q255166","display_name":"Information gain","level":2,"score":0.25099998712539673}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.24963/ijcai.2025/1035","is_oa":false,"landing_page_url":"https://doi.org/10.24963/ijcai.2025/1035","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the Thirty-Fourth International Joint Conference on Artificial Intelligence","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":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"Efficient":[0],"molecular":[1,31,78,108,138],"property":[2],"prediction":[3],"is":[4,143],"crucial":[5],"in":[6,12],"bioinformatics":[7],"and":[8,17,54,95,106,122],"cheminformatics,":[9],"with":[10],"applications":[11],"drug":[13],"discovery,":[14],"materials":[15],"science,":[16],"chemical":[18,104],"engineering.":[19],"This":[20],"paper":[21],"introduces":[22],"MolHFCNet,":[23],"a":[24,67,87],"graph":[25,56,70,89,139],"neural":[26],"network":[27],"designed":[28],"to":[29,66,101,125],"enhance":[30],"representation":[32],"learning.":[33],"At":[34],"its":[35],"core,":[36],"the":[37,99,129],"n-Hierarchical":[38],"Features":[39],"Combining":[40],"(n-HFC)":[41],"module":[42],"aggregates":[43],"information":[44],"across":[45,82],"multiple":[46],"hierarchical":[47,133],"feature":[48,134],"spaces,":[49],"effectively":[50],"capturing":[51],"both":[52],"local":[53,103],"global":[55,107],"structures.":[57],"Unlike":[58],"conventional":[59],"models,":[60],"n-HFC":[61],"maintains":[62],"computational":[63],"complexity":[64],"comparable":[65],"single":[68],"full-dimensional":[69],"layer":[71],"while":[72],"supporting":[73],"either":[74],"2D":[75],"or":[76],"3D":[77],"graphs,":[79],"ensuring":[80],"flexibility":[81],"tasks.":[83],"Furthermore,":[84],"we":[85],"propose":[86],"novel":[88],"pretraining":[90],"strategy":[91],"that":[92],"integrates":[93],"predictive":[94],"contrastive":[96],"learning,":[97],"enabling":[98],"model":[100],"capture":[102],"interactions":[105],"contexts":[109],"for":[110,136],"robust":[111],"embeddings.":[112],"Experimental":[113],"results":[114],"on":[115],"benchmark":[116],"datasets":[117],"demonstrate":[118],"MolHFCNet\u2019s":[119],"superior":[120],"accuracy":[121],"efficiency":[123],"compared":[124],"state-of-the-art":[126],"methods,":[127],"highlighting":[128],"potential":[130],"of":[131],"high-order":[132],"learning":[135],"advancing":[137],"analysis.":[140],"Our":[141],"code":[142],"available":[144],"at":[145],"https://github.com/ndlongvn/MolHFCNet.":[146]},"counts_by_year":[],"updated_date":"2026-03-07T16:01:11.037858","created_date":"2025-10-10T00:00:00"}