{"id":"https://openalex.org/W7225615201","doi":"https://doi.org/10.3390/life16111891","title":"MFG-GIN: A Multi-Fingerprint Graph Isomorphism Network for Allergenicity Prediction","display_name":"MFG-GIN: A Multi-Fingerprint Graph Isomorphism Network for Allergenicity Prediction","publication_year":2026,"publication_date":"2026-11-09","ids":{"openalex":"https://openalex.org/W7225615201","doi":"https://doi.org/10.3390/life16111891"},"language":"en","primary_location":{"id":"doi:10.3390/life16111891","doi":"https://doi.org/10.3390/life16111891","is_oa":true,"landing_page_url":"https://doi.org/10.3390/life16111891","pdf_url":null,"source":{"id":"https://openalex.org/S4210200765","display_name":"Life","issn_l":"2075-1729","issn":["2075-1729"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","poland-70","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Life","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.3390/life16111891","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5135806483","display_name":"Weiwei Shen","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I113940042","display_name":"Shanghai University","ror":"https://ror.org/006teas31","country_code":"CN","type":"education","lineage":["https://openalex.org/I113940042"]},{"id":"https://openalex.org/I4210096013","display_name":"Shanghai Institute of Nutrition and Health","ror":"https://ror.org/00rytkh49","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210096013"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Weiwei Shen","raw_affiliation_strings":["School of Life Sciences, Shanghai University, 200444 Shanghai, China","Shanghai Institute of Nutrition and Health, University of Chinese Academy of Sciences, Chinese Academy of Sciences, Shanghai 200031, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Life Sciences, Shanghai University, 200444 Shanghai, China","institution_ids":["https://openalex.org/I113940042"]},{"raw_affiliation_string":"Shanghai Institute of Nutrition and Health, University of Chinese Academy of Sciences, Chinese Academy of Sciences, Shanghai 200031, China","institution_ids":["https://openalex.org/I4210096013","https://openalex.org/I4210165038"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5135618300","display_name":"Yixue Li","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210096013","display_name":"Shanghai Institute of Nutrition and Health","ror":"https://ror.org/00rytkh49","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210096013"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]},{"id":"https://openalex.org/I4405252760","display_name":"Guangzhou Laboratory","ror":"https://ror.org/03ybmxt82","country_code":"CN","type":"government","lineage":["https://openalex.org/I4405252760"]},{"id":"https://openalex.org/I92039509","display_name":"Guangzhou Medical University","ror":"https://ror.org/00zat6v61","country_code":"CN","type":"education","lineage":["https://openalex.org/I92039509"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yixue Li","raw_affiliation_strings":["Guangzhou National Laboratory, Guangzhou 510000, China","Key Laboratory of Systems Health Science of Zhejiang Province, School of Life Science, Hangzhou Institute for Advanced Study, University of Chinese Academy of Sciences, Hangzhou 310024, China","Shanghai Institute of Nutrition and Health, University of Chinese Academy of Sciences, Chinese Academy of Sciences, Shanghai 200031, China","The Guangdong-Hong Kong-Macau Joint Laboratory for Cell Fate Regulation and Diseases, Guangzhou Laboratory, GMU-GIBH Joint School of Life Sciences, Guangzhou Medical University, Guangzhou 510000, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangzhou National Laboratory, Guangzhou 510000, China","institution_ids":["https://openalex.org/I4405252760"]},{"raw_affiliation_string":"Key Laboratory of Systems Health Science of Zhejiang Province, School of Life Science, Hangzhou Institute for Advanced Study, University of Chinese Academy of Sciences, Hangzhou 310024, China","institution_ids":["https://openalex.org/I4210165038"]},{"raw_affiliation_string":"Shanghai Institute of Nutrition and Health, University of Chinese Academy of Sciences, Chinese Academy of Sciences, Shanghai 200031, China","institution_ids":["https://openalex.org/I4210096013","https://openalex.org/I4210165038"]},{"raw_affiliation_string":"The Guangdong-Hong Kong-Macau Joint Laboratory for Cell Fate Regulation and Diseases, Guangzhou Laboratory, GMU-GIBH Joint School of Life Sciences, Guangzhou Medical University, Guangzhou 510000, China","institution_ids":["https://openalex.org/I4405252760","https://openalex.org/I92039509"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049596129","display_name":"Liucun Zhu","orcid":"https://orcid.org/0000-0002-8334-0216","observed_orcids":["https://orcid.org/0000-0002-8334-0216"]},"institutions":[{"id":"https://openalex.org/I113940042","display_name":"Shanghai University","ror":"https://ror.org/006teas31","country_code":"CN","type":"education","lineage":["https://openalex.org/I113940042"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Liucun Zhu","raw_affiliation_strings":["School of Life Sciences, Shanghai University, 200444 Shanghai, China"],"raw_orcid":"https://orcid.org/0000-0002-8334-0216","affiliations":[{"raw_affiliation_string":"School of Life Sciences, Shanghai University, 200444 Shanghai, China","institution_ids":["https://openalex.org/I113940042"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5025077602","display_name":"Tao Huang","orcid":"https://orcid.org/0000-0003-1975-9693","observed_orcids":["https://orcid.org/0000-0003-1975-9693"]},"institutions":[{"id":"https://openalex.org/I4210096013","display_name":"Shanghai Institute of Nutrition and Health","ror":"https://ror.org/00rytkh49","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210096013"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Tao Huang","raw_affiliation_strings":["Shanghai Institute of Nutrition and Health, University of Chinese Academy of Sciences, Chinese Academy of Sciences, Shanghai 200031, China"],"raw_orcid":"https://orcid.org/0000-0003-1975-9693","affiliations":[{"raw_affiliation_string":"Shanghai Institute of Nutrition and Health, University of Chinese Academy of Sciences, Chinese Academy of Sciences, Shanghai 200031, China","institution_ids":["https://openalex.org/I4210096013","https://openalex.org/I4210165038"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5025077602","https://openalex.org/A5049596129"],"corresponding_institution_ids":["https://openalex.org/I113940042","https://openalex.org/I4210096013","https://openalex.org/I4210165038"],"apc_list":{"value":2600,"currency":"CHF","value_usd":3137},"apc_paid":{"value":2600,"currency":"CHF","value_usd":3137},"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"16","issue":"11","first_page":"1891","last_page":"1891"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9785000085830688,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9785000085830688,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.004600000102072954,"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/T11273","display_name":"Advanced Graph Neural Networks","score":0.0015999999595806003,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/graph-isomorphism-network","display_name":"graph isomorphism network","score":0.8339999914169312},{"id":"https://openalex.org/keywords/focal-loss","display_name":"focal loss","score":0.8679999709129333},{"id":"https://openalex.org/keywords/class-imbalance","display_name":"class imbalance","score":0.9350000023841858},{"id":"https://openalex.org/keywords/chemical-safety","display_name":"chemical safety","score":0.5299999713897705},{"id":"https://openalex.org/keywords/drug-development","display_name":"drug development","score":0.6660000085830688}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6255000233650208},{"id":"https://openalex.org/C75079739","wikidata":"https://www.wikidata.org/wiki/Q1571801","display_name":"Intramolecular force","level":2,"score":0.5412999987602234},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.48989999294281006},{"id":"https://openalex.org/C2780022179","wikidata":"https://www.wikidata.org/wiki/Q1986794","display_name":"Molecular graph","level":3,"score":0.4226999878883362},{"id":"https://openalex.org/C162307627","wikidata":"https://www.wikidata.org/wiki/Q204833","display_name":"Enhanced Data Rates for GSM Evolution","level":2,"score":0.4205999970436096},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.4205000102519989},{"id":"https://openalex.org/C2777212361","wikidata":"https://www.wikidata.org/wiki/Q5127848","display_name":"Class (philosophy)","level":2,"score":0.4194999933242798},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.41429999470710754},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.40149998664855957},{"id":"https://openalex.org/C21200559","wikidata":"https://www.wikidata.org/wiki/Q7451068","display_name":"Sensitivity (control systems)","level":2,"score":0.3871000111103058},{"id":"https://openalex.org/C203436722","wikidata":"https://www.wikidata.org/wiki/Q902950","display_name":"Isomorphism (crystallography)","level":3,"score":0.38199999928474426},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3610000014305115},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.33489999175071716},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.32899999618530273},{"id":"https://openalex.org/C61665672","wikidata":"https://www.wikidata.org/wiki/Q303100","display_name":"Graph isomorphism","level":4,"score":0.31040000915527344},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2994999885559082},{"id":"https://openalex.org/C2989255885","wikidata":"https://www.wikidata.org/wiki/Q500256","display_name":"Molecular conformation","level":3,"score":0.2736000120639801},{"id":"https://openalex.org/C88230418","wikidata":"https://www.wikidata.org/wiki/Q131476","display_name":"Graph theory","level":2,"score":0.2662999927997589},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.26510000228881836},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.26460000872612},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.2624000012874603},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.2565999925136566}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.3390/life16111891","doi":"https://doi.org/10.3390/life16111891","is_oa":true,"landing_page_url":"https://doi.org/10.3390/life16111891","pdf_url":null,"source":{"id":"https://openalex.org/S4210200765","display_name":"Life","issn_l":"2075-1729","issn":["2075-1729"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","poland-70","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Life","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.3390/life16111891","doi":"https://doi.org/10.3390/life16111891","is_oa":true,"landing_page_url":"https://doi.org/10.3390/life16111891","pdf_url":null,"source":{"id":"https://openalex.org/S4210200765","display_name":"Life","issn_l":"2075-1729","issn":["2075-1729"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","poland-70","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Life","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":31,"referenced_works":["https://openalex.org/W1982175090","https://openalex.org/W2016043834","https://openalex.org/W2085208056","https://openalex.org/W2127676159","https://openalex.org/W2157312113","https://openalex.org/W2170505850","https://openalex.org/W2171830166","https://openalex.org/W2594183968","https://openalex.org/W2767300865","https://openalex.org/W2801088198","https://openalex.org/W2809986960","https://openalex.org/W2822962393","https://openalex.org/W2898389621","https://openalex.org/W2963351448","https://openalex.org/W2966357564","https://openalex.org/W2999309192","https://openalex.org/W3035302862","https://openalex.org/W3154258817","https://openalex.org/W3189511324","https://openalex.org/W3198212015","https://openalex.org/W4312224766","https://openalex.org/W4313485929","https://openalex.org/W4319348486","https://openalex.org/W4396678548","https://openalex.org/W4400914198","https://openalex.org/W4407205288","https://openalex.org/W4410832402","https://openalex.org/W4412203851","https://openalex.org/W4415952373","https://openalex.org/W4416332367","https://openalex.org/W7167715944"],"related_works":["https://openalex.org/W4416332367","https://openalex.org/W3189511324","https://openalex.org/W4400914198","https://openalex.org/W4311931044","https://openalex.org/W2151932306","https://openalex.org/W6958541277","https://openalex.org/W4319939112","https://openalex.org/W7163745022","https://openalex.org/W7160517980","https://openalex.org/W2081301924"],"abstract_inverted_index":{"Predicting":[0],"chemical":[1,6],"allergenicity":[2],"is":[3,72],"crucial":[4],"for":[5],"safety":[7],"and":[8,38,42,51,62,82,89],"drug":[9],"development,":[10],"yet":[11],"existing":[12],"computational":[13],"methods":[14],"have":[15],"limitations;":[16],"molecular":[17,50],"fingerprints":[18,37],"overlook":[19],"intermolecular":[20],"relationships,":[21],"whereas":[22],"atom-based":[23],"graphs":[24],"capture":[25,49],"intramolecular":[26],"topology.":[27],"We":[28],"developed":[29],"MFG-GIN,":[30],"which":[31],"integrates":[32],"12":[33],"types":[34],"of":[35],"RDKit":[36],"k-nearest":[39],"neighbor":[40],"similarities,":[41],"utilizes":[43],"GIN":[44],"with":[45,86],"Jumping":[46],"Knowledge":[47],"to":[48],"neighborhood":[52],"features":[53],"through":[54],"message":[55],"passing.":[56],"Self-supervised":[57],"edge":[58],"prediction":[59],"preserves":[60],"topology,":[61],"Focal":[63],"Loss":[64],"handles":[65],"class":[66],"imbalance.":[67],"On":[68],"the":[69],"benchmark,":[70],"MCC":[71],"0.790":[73],"(0.742":[74],"\u00b1":[75],"0.032":[76],"across":[77],"four":[78],"independent":[79],"end-to-end":[80],"seeds)":[81],"sensitivity":[83],"0.892,":[84],"competitive":[85],"published":[87],"traditional":[88],"graph-based":[90],"models.":[91]},"counts_by_year":[],"updated_date":"2026-11-11T12:16:26.678958","created_date":"2026-11-10T00:00:00"}
