{"id":"https://openalex.org/W7165666559","doi":"https://doi.org/10.48550/arxiv.2606.21213","title":"QBioFusion-QSAR: Morgan-Anchored Quantum Multiple Kernel Learning for Small-Data Ligand Classification","display_name":"QBioFusion-QSAR: Morgan-Anchored Quantum Multiple Kernel Learning for Small-Data Ligand Classification","publication_year":2026,"publication_date":"2026-06-19","ids":{"openalex":"https://openalex.org/W7165666559","doi":"https://doi.org/10.48550/arxiv.2606.21213"},"language":null,"primary_location":{"id":"doi:10.48550/arxiv.2606.21213","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2606.21213","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"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":false,"raw_source_name":null,"raw_type":"Preprint"},"type":"preprint","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.48550/arxiv.2606.21213","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5085657325","display_name":"Azadeh Alavi","orcid":"https://orcid.org/0000-0002-9565-217X"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Alavi, Azadeh","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5139191535","display_name":"Fatemeh Kouchmeshki","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Kouchmeshki, Fatemeh","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5139167481","display_name":"Muhammad Usman","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Usman, Muhammad","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5139148889","display_name":"Jessica Holien","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Holien, Jessica","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.8395000100135803,"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":0.8395000100135803,"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":0.07349999994039536,"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":0.007000000216066837,"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/kernel","display_name":"Kernel (algebra)","score":0.7074000239372253},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.576200008392334},{"id":"https://openalex.org/keywords/kernel-method","display_name":"Kernel method","score":0.5525000095367432},{"id":"https://openalex.org/keywords/basis","display_name":"Basis (linear algebra)","score":0.5498999953269958},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.5142999887466431},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.47850000858306885},{"id":"https://openalex.org/keywords/radial-basis-function-kernel","display_name":"Radial basis function kernel","score":0.4641000032424927},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.4602000117301941},{"id":"https://openalex.org/keywords/dimension","display_name":"Dimension (graph theory)","score":0.45419999957084656}],"concepts":[{"id":"https://openalex.org/C74193536","wikidata":"https://www.wikidata.org/wiki/Q574844","display_name":"Kernel (algebra)","level":2,"score":0.7074000239372253},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.576200008392334},{"id":"https://openalex.org/C122280245","wikidata":"https://www.wikidata.org/wiki/Q620622","display_name":"Kernel method","level":3,"score":0.5525000095367432},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.5498999953269958},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5446000099182129},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.5307000279426575},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.5142999887466431},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.47850000858306885},{"id":"https://openalex.org/C75866337","wikidata":"https://www.wikidata.org/wiki/Q7280263","display_name":"Radial basis function kernel","level":4,"score":0.4641000032424927},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.4602000117301941},{"id":"https://openalex.org/C33676613","wikidata":"https://www.wikidata.org/wiki/Q13415176","display_name":"Dimension (graph theory)","level":2,"score":0.45419999957084656},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.4250999987125397},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.420199990272522},{"id":"https://openalex.org/C155512373","wikidata":"https://www.wikidata.org/wiki/Q287450","display_name":"Residual","level":2,"score":0.3758000135421753},{"id":"https://openalex.org/C160446489","wikidata":"https://www.wikidata.org/wiki/Q7226642","display_name":"Polynomial kernel","level":4,"score":0.3675000071525574},{"id":"https://openalex.org/C2776459999","wikidata":"https://www.wikidata.org/wiki/Q2119376","display_name":"Fidelity","level":2,"score":0.36010000109672546},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.3345000147819519},{"id":"https://openalex.org/C117220453","wikidata":"https://www.wikidata.org/wiki/Q5172842","display_name":"Correlation","level":2,"score":0.31779998540878296},{"id":"https://openalex.org/C2780092901","wikidata":"https://www.wikidata.org/wiki/Q3433612","display_name":"Correlation coefficient","level":2,"score":0.3124000132083893},{"id":"https://openalex.org/C134517425","wikidata":"https://www.wikidata.org/wiki/Q16000131","display_name":"Kernel embedding of distributions","level":4,"score":0.289900004863739},{"id":"https://openalex.org/C5917680","wikidata":"https://www.wikidata.org/wiki/Q2621825","display_name":"Basis function","level":2,"score":0.28929999470710754},{"id":"https://openalex.org/C133226019","wikidata":"https://www.wikidata.org/wiki/Q209812","display_name":"Linear span","level":2,"score":0.28060001134872437},{"id":"https://openalex.org/C2780385302","wikidata":"https://www.wikidata.org/wiki/Q367158","display_name":"Protocol (science)","level":3,"score":0.2766999900341034},{"id":"https://openalex.org/C2776879701","wikidata":"https://www.wikidata.org/wiki/Q25048660","display_name":"Multiple kernel learning","level":4,"score":0.2703000009059906},{"id":"https://openalex.org/C98856871","wikidata":"https://www.wikidata.org/wiki/Q1588488","display_name":"Radial basis function","level":3,"score":0.26750001311302185}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.48550/arxiv.2606.21213","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2606.21213","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"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"}],"best_oa_location":{"id":"doi:10.48550/arxiv.2606.21213","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2606.21213","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"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":false,"raw_source_name":null,"raw_type":"Preprint"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"Small":[0],"quantitative":[1],"structure-activity":[2],"relationship":[3],"(QSAR)":[4],"studies":[5],"are":[6,79],"difficult":[7],"when":[8],"close":[9],"molecular":[10],"analogues":[11],"have":[12],"different":[13],"activity":[14],"labels.":[15],"This":[16],"paper":[17],"asks":[18],"whether":[19],"a":[20,28,46,51,55],"quantum":[21,41,56],"kernel":[22,43,53,58],"can":[23],"add":[24],"similarity":[25],"information":[26],"to":[27,106,115,122,129,138],"Morgan/Tanimoto":[29,52,89,155],"fingerprint":[30],"model,":[31],"and":[32,66,69,73,108,124],"which":[33],"molecules":[34],"account":[35],"for":[36,163,179],"the":[37,85,91,96,120,141,164],"change.":[38],"QBioFusion-QSAR":[39,173],"uses":[40],"multiple":[42],"learning":[44],"(QMKL):":[45],"support":[47,172],"vector":[48],"machine":[49],"combines":[50],"with":[54],"fidelity":[57],"constructed":[59],"from":[60,64,104,113,127,136],"fold-local":[61],"components":[62],"derived":[63],"RDKit":[65],"Mordred":[67],"descriptors":[68],"Deep-PK":[70],"features.":[71],"Linear":[72],"radial":[74],"basis":[75],"function":[76],"descriptor":[77],"kernels":[78],"included":[80],"as":[81,174],"classical":[82],"controls.":[83],"On":[84],"54-molecule":[86],"PsychLight-A":[87],"benchmark,":[88],"was":[90],"strongest":[92],"single":[93],"representation.":[94],"In":[95],"primary":[97],"stratified":[98],"five-fold":[99,142],"evaluation,":[100],"QMKL":[101,151,177],"increased":[102,135],"accuracy":[103],"0.815":[105],"0.833":[107],"Matthews":[109],"correlation":[110],"coefficient":[111],"(MCC)":[112],"0.613":[114],"0.645.":[116],"Matched-regularization":[117],"auditing":[118],"attributed":[119],"change":[121],"N-Me-5-HT":[123],"N-Me-tryptamine":[125],"changing":[126],"false-negative":[128],"true-positive":[130],"predictions;":[131],"activity-cliff":[132],"subset":[133],"MCC":[134],"0.07":[137],"0.22.":[139],"Repeating":[140],"protocol":[143],"over":[144],"ten":[145],"random":[146],"partitionings":[147],"showed":[148],"that":[149],"learned":[150],"did":[152],"not":[153],"exceed":[154],"on":[156],"mean":[157],"MCC;":[158],"paired":[159],"held-out":[160],"bootstrap":[161],"intervals":[162],"matched":[165],"comparison":[166],"also":[167],"span":[168],"zero.":[169],"These":[170],"results":[171],"an":[175],"auditable":[176],"framework":[178],"identifying":[180],"localized":[181],"residual":[182],"quantum-kernel":[183],"contributions":[184],"in":[185],"small-data,":[186],"activity-cliff-aware":[187],"ligand":[188],"classification.":[189]},"counts_by_year":[],"updated_date":"2026-07-01T06:00:48.157686","created_date":"2026-06-24T00:00:00"}