{"id":"https://openalex.org/W7126116347","doi":"https://doi.org/10.1109/bibm66473.2025.11356361","title":"Adversarial Invariant Representation Learning for Out-of-Distribution Generalization in Molecules","display_name":"Adversarial Invariant Representation Learning for Out-of-Distribution Generalization in Molecules","publication_year":2025,"publication_date":"2025-12-15","ids":{"openalex":"https://openalex.org/W7126116347","doi":"https://doi.org/10.1109/bibm66473.2025.11356361"},"language":null,"primary_location":{"id":"doi:10.1109/bibm66473.2025.11356361","is_oa":false,"landing_page_url":"https://doi.org/10.1109/bibm66473.2025.11356361","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2025 IEEE International Conference on Bioinformatics and Biomedicine (BIBM)","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/A5100379800","display_name":"Ze Zhang","orcid":"https://orcid.org/0000-0002-3019-0138"},"institutions":[{"id":"https://openalex.org/I4210128818","display_name":"Institute of Software","ror":"https://ror.org/033dfsn42","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210128818"]},{"id":"https://openalex.org/I4210162190","display_name":"China University of Petroleum, East China","ror":"https://ror.org/05gbn2817","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210162190"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Ze Zhang","raw_affiliation_strings":["Qingdao Institute of Software, China University of Petroleum (East China),College of Computer Science and Technology,Qingdao,China,266580"],"affiliations":[{"raw_affiliation_string":"Qingdao Institute of Software, China University of Petroleum (East China),College of Computer Science and Technology,Qingdao,China,266580","institution_ids":["https://openalex.org/I4210162190","https://openalex.org/I4210128818"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028526301","display_name":"Peifu Han","orcid":"https://orcid.org/0000-0003-2818-3040"},"institutions":[{"id":"https://openalex.org/I4210128818","display_name":"Institute of Software","ror":"https://ror.org/033dfsn42","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210128818"]},{"id":"https://openalex.org/I4210162190","display_name":"China University of Petroleum, East China","ror":"https://ror.org/05gbn2817","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210162190"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Peifu Han","raw_affiliation_strings":["Qingdao Institute of Software, China University of Petroleum (East China),College of Computer Science and Technology,Qingdao,China,266580"],"affiliations":[{"raw_affiliation_string":"Qingdao Institute of Software, China University of Petroleum (East China),College of Computer Science and Technology,Qingdao,China,266580","institution_ids":["https://openalex.org/I4210162190","https://openalex.org/I4210128818"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5124240114","display_name":"Shuang Wang","orcid":null},"institutions":[{"id":"https://openalex.org/I4210128818","display_name":"Institute of Software","ror":"https://ror.org/033dfsn42","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210128818"]},{"id":"https://openalex.org/I4210162190","display_name":"China University of Petroleum, East China","ror":"https://ror.org/05gbn2817","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210162190"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shuang Wang","raw_affiliation_strings":["Qingdao Institute of Software, China University of Petroleum (East China),College of Computer Science and Technology,Qingdao,China,266580"],"affiliations":[{"raw_affiliation_string":"Qingdao Institute of Software, China University of Petroleum (East China),College of Computer Science and Technology,Qingdao,China,266580","institution_ids":["https://openalex.org/I4210162190","https://openalex.org/I4210128818"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005037978","display_name":"Yaoxiang Zhang","orcid":null},"institutions":[{"id":"https://openalex.org/I4210128818","display_name":"Institute of Software","ror":"https://ror.org/033dfsn42","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210128818"]},{"id":"https://openalex.org/I4210162190","display_name":"China University of Petroleum, East China","ror":"https://ror.org/05gbn2817","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210162190"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yaoxiang Zhang","raw_affiliation_strings":["Qingdao Institute of Software, China University of Petroleum (East China),College of Computer Science and Technology,Qingdao,China,266580"],"affiliations":[{"raw_affiliation_string":"Qingdao Institute of Software, China University of Petroleum (East China),College of Computer Science and Technology,Qingdao,China,266580","institution_ids":["https://openalex.org/I4210162190","https://openalex.org/I4210128818"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5124162226","display_name":"Junteng Ma","orcid":null},"institutions":[{"id":"https://openalex.org/I4210128818","display_name":"Institute of Software","ror":"https://ror.org/033dfsn42","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210128818"]},{"id":"https://openalex.org/I4210162190","display_name":"China University of Petroleum, East China","ror":"https://ror.org/05gbn2817","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210162190"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Junteng Ma","raw_affiliation_strings":["Qingdao Institute of Software, China University of Petroleum (East China),College of Computer Science and Technology,Qingdao,China,266580"],"affiliations":[{"raw_affiliation_string":"Qingdao Institute of Software, China University of Petroleum (East China),College of Computer Science and Technology,Qingdao,China,266580","institution_ids":["https://openalex.org/I4210162190","https://openalex.org/I4210128818"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5113168574","display_name":"Tao Song","orcid":null},"institutions":[{"id":"https://openalex.org/I4210128818","display_name":"Institute of Software","ror":"https://ror.org/033dfsn42","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210128818"]},{"id":"https://openalex.org/I4210162190","display_name":"China University of Petroleum, East China","ror":"https://ror.org/05gbn2817","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210162190"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Tao Song","raw_affiliation_strings":["Qingdao Institute of Software, China University of Petroleum (East China),College of Computer Science and Technology,Qingdao,China,266580"],"affiliations":[{"raw_affiliation_string":"Qingdao Institute of Software, China University of Petroleum (East China),College of Computer Science and Technology,Qingdao,China,266580","institution_ids":["https://openalex.org/I4210162190","https://openalex.org/I4210128818"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5100379800"],"corresponding_institution_ids":["https://openalex.org/I4210128818","https://openalex.org/I4210162190"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.87277163,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"6464","last_page":"6471"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11273","display_name":"Advanced Graph Neural Networks","score":0.8592000007629395,"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"}},"topics":[{"id":"https://openalex.org/T11273","display_name":"Advanced Graph Neural Networks","score":0.8592000007629395,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.06620000302791595,"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":0.014100000262260437,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/adversarial-system","display_name":"Adversarial system","score":0.8094000220298767},{"id":"https://openalex.org/keywords/generalization","display_name":"Generalization","score":0.6370000243186951},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.5331000089645386},{"id":"https://openalex.org/keywords/invariant","display_name":"Invariant (physics)","score":0.49219998717308044},{"id":"https://openalex.org/keywords/domain","display_name":"Domain (mathematical analysis)","score":0.48510000109672546},{"id":"https://openalex.org/keywords/class","display_name":"Class (philosophy)","score":0.48019999265670776},{"id":"https://openalex.org/keywords/feature-learning","display_name":"Feature learning","score":0.42829999327659607},{"id":"https://openalex.org/keywords/feature","display_name":"Feature (linguistics)","score":0.4099000096321106}],"concepts":[{"id":"https://openalex.org/C37736160","wikidata":"https://www.wikidata.org/wiki/Q1801315","display_name":"Adversarial system","level":2,"score":0.8094000220298767},{"id":"https://openalex.org/C177148314","wikidata":"https://www.wikidata.org/wiki/Q170084","display_name":"Generalization","level":2,"score":0.6370000243186951},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.586899995803833},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5777000188827515},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.5331000089645386},{"id":"https://openalex.org/C190470478","wikidata":"https://www.wikidata.org/wiki/Q2370229","display_name":"Invariant (physics)","level":2,"score":0.49219998717308044},{"id":"https://openalex.org/C36503486","wikidata":"https://www.wikidata.org/wiki/Q11235244","display_name":"Domain (mathematical analysis)","level":2,"score":0.48510000109672546},{"id":"https://openalex.org/C2777212361","wikidata":"https://www.wikidata.org/wiki/Q5127848","display_name":"Class (philosophy)","level":2,"score":0.48019999265670776},{"id":"https://openalex.org/C59404180","wikidata":"https://www.wikidata.org/wiki/Q17013334","display_name":"Feature learning","level":2,"score":0.42829999327659607},{"id":"https://openalex.org/C2776401178","wikidata":"https://www.wikidata.org/wiki/Q12050496","display_name":"Feature (linguistics)","level":2,"score":0.4099000096321106},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.40779998898506165},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3921000063419342},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.3885999917984009},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.3481000065803528},{"id":"https://openalex.org/C36464697","wikidata":"https://www.wikidata.org/wiki/Q451553","display_name":"Visualization","level":2,"score":0.3427000045776367},{"id":"https://openalex.org/C2780451532","wikidata":"https://www.wikidata.org/wiki/Q759676","display_name":"Task (project management)","level":2,"score":0.33149999380111694},{"id":"https://openalex.org/C83665646","wikidata":"https://www.wikidata.org/wiki/Q42139305","display_name":"Feature vector","level":2,"score":0.3285999894142151},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3070000112056732},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.30230000615119934},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.27790001034736633},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.27250000834465027},{"id":"https://openalex.org/C149441793","wikidata":"https://www.wikidata.org/wiki/Q200726","display_name":"Probability distribution","level":2,"score":0.2653000056743622},{"id":"https://openalex.org/C175154964","wikidata":"https://www.wikidata.org/wiki/Q380077","display_name":"Task analysis","level":3,"score":0.2531999945640564}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1109/bibm66473.2025.11356361","is_oa":false,"landing_page_url":"https://doi.org/10.1109/bibm66473.2025.11356361","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2025 IEEE International Conference on Bioinformatics and Biomedicine (BIBM)","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":15,"referenced_works":["https://openalex.org/W2104094955","https://openalex.org/W2765407302","https://openalex.org/W2794889796","https://openalex.org/W2945027804","https://openalex.org/W2963691377","https://openalex.org/W2964288524","https://openalex.org/W2969996838","https://openalex.org/W3007309629","https://openalex.org/W4200635484","https://openalex.org/W4282004119","https://openalex.org/W4290948450","https://openalex.org/W4382458099","https://openalex.org/W4385565521","https://openalex.org/W4399929809","https://openalex.org/W4401863323"],"related_works":[],"abstract_inverted_index":{"Graph":[0],"neural":[1],"networks":[2],"have":[3,31,79,98],"demonstrated":[4],"impressive":[5],"performance":[6],"in":[7,44],"molecular":[8,42],"representation":[9],"learning.":[10],"However,":[11],"when":[12],"dealing":[13],"with":[14],"out-of-distribution":[15],"data,":[16],"the":[17,107,121],"generalization":[18,36],"ability":[19],"of":[20,83],"existing":[21],"models":[22],"often":[23],"drops":[24],"significantly.":[25],"To":[26],"address":[27],"this":[28],"challenge,":[29],"we":[30,48,78],"proposed":[32],"an":[33],"adversarial":[34,66,84,94],"domain":[35,57,73,90,127,130],"framework":[37],"aimed":[38],"at":[39],"achieving":[40],"robust":[41],"characterization":[43],"heterogeneous":[45],"environments.":[46],"Specifically,":[47],"designed":[49],"a":[50],"multi-stage":[51],"task":[52],"that":[53,100,120],"first":[54],"discovers":[55],"latent":[56,60],"distributions":[58],"through":[59],"category-independent":[61],"features,":[62],"and":[63,72,92,113,129],"then":[64],"applies":[65],"optimization":[67],"to":[68,87],"enhance":[69],"class":[70,89],"invariance":[71,74],"respectively.":[75],"In":[76],"addition,":[77],"introduced":[80],"two":[81],"types":[82],"balance":[85],"strategies":[86],"reduce":[88],"correlation":[91],"stabilize":[93],"training.":[95],"Extensive":[96],"experiments":[97],"shown":[99],"our":[101],"model":[102],"performs":[103],"significantly":[104],"better":[105],"than":[106],"state-of-the-art":[108],"baseline":[109],"models.":[110],"T-SNE":[111],"visualization":[112],"paired":[114],"H":[115],"-divergence":[116],"measurements":[117],"further":[118],"confirm":[119],"learned":[122],"feature":[123],"space":[124],"exhibits":[125],"clear":[126],"separability":[128],"distribution":[131],"differences.":[132]},"counts_by_year":[],"updated_date":"2026-02-01T03:34:12.195049","created_date":"2026-01-30T00:00:00"}
