{"id":"https://openalex.org/W4406189895","doi":"https://doi.org/10.1021/acs.jcim.4c01607","title":"Meta-Learning Enables Complex Cluster-Specific Few-Shot Binding Affinity Prediction for Protein\u2013Protein Interactions","display_name":"Meta-Learning Enables Complex Cluster-Specific Few-Shot Binding Affinity Prediction for Protein\u2013Protein Interactions","publication_year":2025,"publication_date":"2025-01-07","ids":{"openalex":"https://openalex.org/W4406189895","doi":"https://doi.org/10.1021/acs.jcim.4c01607","pmid":"https://pubmed.ncbi.nlm.nih.gov/39772708"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01607","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01607","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"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/A5100624674","display_name":"Yang Yue","orcid":"https://orcid.org/0000-0002-8945-330X"},"institutions":[{"id":"https://openalex.org/I79619799","display_name":"University of Birmingham","ror":"https://ror.org/03angcq70","country_code":"GB","type":"education","lineage":["https://openalex.org/I79619799"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Yang Yue","raw_affiliation_strings":["School of Computer Science, The University of Birmingham, Edgbaston, Birmingham B15 2TT, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Computer Science, The University of Birmingham, Edgbaston, Birmingham B15 2TT, U.K","institution_ids":["https://openalex.org/I79619799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102735526","display_name":"Yihua Cheng","orcid":"https://orcid.org/0000-0003-1353-9817"},"institutions":[{"id":"https://openalex.org/I79619799","display_name":"University of Birmingham","ror":"https://ror.org/03angcq70","country_code":"GB","type":"education","lineage":["https://openalex.org/I79619799"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Yihua Cheng","raw_affiliation_strings":["School of Computer Science, The University of Birmingham, Edgbaston, Birmingham B15 2TT, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Computer Science, The University of Birmingham, Edgbaston, Birmingham B15 2TT, U.K","institution_ids":["https://openalex.org/I79619799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005408973","display_name":"C\u00e9line Marquet","orcid":"https://orcid.org/0000-0002-8691-5791"},"institutions":[{"id":"https://openalex.org/I62916508","display_name":"Technical University of Munich","ror":"https://ror.org/02kkvpp62","country_code":"DE","type":"education","lineage":["https://openalex.org/I62916508"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"C\u00e9line Marquet","raw_affiliation_strings":["Department of Informatics, Bioinformatics and Computational Biology - i12, TUM-Technical University of Munich, Boltzmannstr. 3, Garching 85748, Munich, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Informatics, Bioinformatics and Computational Biology - i12, TUM-Technical University of Munich, Boltzmannstr. 3, Garching 85748, Munich, Germany","institution_ids":["https://openalex.org/I62916508"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013958851","display_name":"Chenguang Xiao","orcid":"https://orcid.org/0000-0001-9917-2635"},"institutions":[{"id":"https://openalex.org/I79619799","display_name":"University of Birmingham","ror":"https://ror.org/03angcq70","country_code":"GB","type":"education","lineage":["https://openalex.org/I79619799"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Chenguang Xiao","raw_affiliation_strings":["School of Computer Science, The University of Birmingham, Edgbaston, Birmingham B15 2TT, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Computer Science, The University of Birmingham, Edgbaston, Birmingham B15 2TT, U.K","institution_ids":["https://openalex.org/I79619799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008112425","display_name":"Jingjing Guo","orcid":"https://orcid.org/0000-0002-4632-4364"},"institutions":[{"id":"https://openalex.org/I49835588","display_name":"Macao Polytechnic University","ror":"https://ror.org/02sf5td35","country_code":"MO","type":"education","lineage":["https://openalex.org/I49835588"]}],"countries":["MO"],"is_corresponding":false,"raw_author_name":"Jingjing Guo","raw_affiliation_strings":["Centre of Artificial Intelligence Driven Drug Discovery, Faculty of Applied Science, Macao Polytechnic University, Macao SAR 999078, China"],"raw_orcid":"https://orcid.org/0000-0002-4632-4364","affiliations":[{"raw_affiliation_string":"Centre of Artificial Intelligence Driven Drug Discovery, Faculty of Applied Science, Macao Polytechnic University, Macao SAR 999078, China","institution_ids":["https://openalex.org/I49835588"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100601849","display_name":"Shu Li","orcid":"https://orcid.org/0000-0002-4434-6172"},"institutions":[{"id":"https://openalex.org/I49835588","display_name":"Macao Polytechnic University","ror":"https://ror.org/02sf5td35","country_code":"MO","type":"education","lineage":["https://openalex.org/I49835588"]}],"countries":["MO"],"is_corresponding":true,"raw_author_name":"Shu Li","raw_affiliation_strings":["Centre of Artificial Intelligence Driven Drug Discovery, Faculty of Applied Science, Macao Polytechnic University, Macao SAR 999078, China"],"raw_orcid":"https://orcid.org/0000-0002-4434-6172","affiliations":[{"raw_affiliation_string":"Centre of Artificial Intelligence Driven Drug Discovery, Faculty of Applied Science, Macao Polytechnic University, Macao SAR 999078, China","institution_ids":["https://openalex.org/I49835588"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5011186506","display_name":"Shan He","orcid":"https://orcid.org/0000-0003-1694-1465"},"institutions":[{"id":"https://openalex.org/I79619799","display_name":"University of Birmingham","ror":"https://ror.org/03angcq70","country_code":"GB","type":"education","lineage":["https://openalex.org/I79619799"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Shan He","raw_affiliation_strings":["School of Computer Science, The University of Birmingham, Edgbaston, Birmingham B15 2TT, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Computer Science, The University of Birmingham, Edgbaston, Birmingham B15 2TT, U.K","institution_ids":["https://openalex.org/I79619799"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5011186506","https://openalex.org/A5100601849"],"corresponding_institution_ids":["https://openalex.org/I49835588","https://openalex.org/I79619799"],"apc_list":null,"apc_paid":null,"fwci":0.7622,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.69988292,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":97},"biblio":{"volume":"65","issue":"2","first_page":"580","last_page":"588"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9986000061035156,"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":0.9986000061035156,"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/T12576","display_name":"vaccines and immunoinformatics approaches","score":0.9979000091552734,"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"}},{"id":"https://openalex.org/T11016","display_name":"Monoclonal and Polyclonal Antibodies Research","score":0.9965999722480774,"subfield":{"id":"https://openalex.org/subfields/2741","display_name":"Radiology, Nuclear Medicine and Imaging"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/protein\u2013protein-interaction","display_name":"Protein\u2013protein interaction","score":0.6802910566329956},{"id":"https://openalex.org/keywords/adaptability","display_name":"Adaptability","score":0.6222607493400574},{"id":"https://openalex.org/keywords/binding-affinities","display_name":"Binding affinities","score":0.6134018898010254},{"id":"https://openalex.org/keywords/cluster","display_name":"Cluster (spacecraft)","score":0.5923672318458557},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5786723494529724},{"id":"https://openalex.org/keywords/affinities","display_name":"Affinities","score":0.5072786211967468},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4932805895805359},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4567412734031677},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.41948723793029785},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4106503427028656},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.40127211809158325},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2723294496536255},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.18882521986961365},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.17650821805000305},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.10074540972709656}],"concepts":[{"id":"https://openalex.org/C11804247","wikidata":"https://www.wikidata.org/wiki/Q896177","display_name":"Protein\u2013protein interaction","level":2,"score":0.6802910566329956},{"id":"https://openalex.org/C177606310","wikidata":"https://www.wikidata.org/wiki/Q5674297","display_name":"Adaptability","level":2,"score":0.6222607493400574},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.6134018898010254},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.5923672318458557},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5786723494529724},{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.5072786211967468},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4932805895805359},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4567412734031677},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.41948723793029785},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4106503427028656},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.40127211809158325},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2723294496536255},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.18882521986961365},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.17650821805000305},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.10074540972709656},{"id":"https://openalex.org/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011948","descriptor_name":"Receptors, Antigen, T-Cell","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011948","descriptor_name":"Receptors, Antigen, T-Cell","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011948","descriptor_name":"Receptors, Antigen, T-Cell","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011948","descriptor_name":"Receptors, Antigen, T-Cell","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011948","descriptor_name":"Receptors, Antigen, T-Cell","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011948","descriptor_name":"Receptors, Antigen, T-Cell","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011948","descriptor_name":"Receptors, Antigen, T-Cell","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011948","descriptor_name":"Receptors, Antigen, T-Cell","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D025941","descriptor_name":"Protein Interaction Mapping","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D025941","descriptor_name":"Protein Interaction Mapping","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D025941","descriptor_name":"Protein Interaction Mapping","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D025941","descriptor_name":"Protein Interaction Mapping","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.4c01607","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01607","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:39772708","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39772708","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:pure.atira.dk:openaire_cris_publications/981d2925-c8b3-486f-b6c6-b1a29623d22a","is_oa":false,"landing_page_url":"https://research.birmingham.ac.uk/en/publications/981d2925-c8b3-486f-b6c6-b1a29623d22a","pdf_url":null,"source":{"id":"https://openalex.org/S4306402634","display_name":"University of Birmingham Research Portal (University of Birmingham)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I79619799","host_organization_name":"University of Birmingham","host_organization_lineage":["https://openalex.org/I79619799"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Yue, Y, Cheng, Y, Marquet, C, Xiao, C, Guo, J, Li, S & He, S 2025, 'Meta-Learning Enables Complex Cluster-Specific Few-Shot Binding Affinity Prediction for Protein-Protein Interactions', Journal of Chemical Information and Modeling, vol. 65, no. 2, pp. 580-588. https://doi.org/10.1021/acs.jcim.4c01607","raw_type":"article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320320339","display_name":"University of Birmingham","ror":"https://ror.org/03angcq70"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":26,"referenced_works":["https://openalex.org/W1667249920","https://openalex.org/W1983760021","https://openalex.org/W2023490488","https://openalex.org/W2051864856","https://openalex.org/W2102245393","https://openalex.org/W2103868202","https://openalex.org/W2110720709","https://openalex.org/W2146134187","https://openalex.org/W2550887636","https://openalex.org/W2584679456","https://openalex.org/W2587598315","https://openalex.org/W2953103783","https://openalex.org/W3080588469","https://openalex.org/W3177500196","https://openalex.org/W3211795435","https://openalex.org/W4210840673","https://openalex.org/W4229010490","https://openalex.org/W4323338513","https://openalex.org/W4327550249","https://openalex.org/W4377094475","https://openalex.org/W4386316491","https://openalex.org/W4389131280","https://openalex.org/W4391676149","https://openalex.org/W4400183011","https://openalex.org/W4400227417","https://openalex.org/W4404142756"],"related_works":["https://openalex.org/W2903287478","https://openalex.org/W2031259671","https://openalex.org/W3112966125","https://openalex.org/W1990832091","https://openalex.org/W4240532245","https://openalex.org/W1961356786","https://openalex.org/W4392059316","https://openalex.org/W2073233024","https://openalex.org/W1966443150","https://openalex.org/W1532706714"],"abstract_inverted_index":{"Predicting":[0],"protein-protein":[1],"interaction":[2,69,87],"(PPI)":[3],"binding":[4,114,135],"affinities":[5],"in":[6,43],"unseen":[7],"protein":[8,16,68],"complex":[9,15],"clusters":[10],"is":[11,75],"essential":[12],"for":[13,19],"elucidating":[14],"interactions":[17],"and":[18],"the":[20,37,49,92,128,155,158],"targeted":[21],"screening":[22],"of":[23,39,94,111,157],"peptide-":[24],"or":[25],"protein-based":[26],"drugs.":[27],"We":[28],"introduce":[29],"MCGLPPI++,":[30],"a":[31,102,107,141],"meta-learning":[32,50],"framework":[33,130],"designed":[34,60],"to":[35,91,115,149],"improve":[36],"adaptability":[38],"pretrained":[40],"geometric":[41,124],"models":[42,84,125],"such":[44],"scenarios.":[45],"To":[46,96],"effectively":[47],"boost":[48],"optimization":[51],"by":[52,127],"injecting":[53],"prior":[54],"intersample":[55],"distribution":[56],"knowledge,":[57],"three":[58],"specially":[59],"training":[61],"sample":[62],"cluster":[63,110,147],"splitting":[64],"patterns":[65],"based":[66],"on":[67,140],"interfaces":[70],"are":[71],"introduced.":[72],"Additionally,":[73],"MCGLPPI++":[74,129],"equipped":[76],"with":[77],"an":[78],"independent":[79],"energy":[80],"component":[81],"which":[82,153],"explicitly":[83],"interface":[85],"nonbonded":[86],"energies":[88],"closely":[89],"related":[90],"strengths":[93],"PPIs.":[95],"validate":[97],"our":[98],"approach,":[99],"we":[100],"curate":[101],"new":[103],"data":[104],"set":[105],"featuring":[106],"challenging":[108],"test":[109],"T-cell":[112],"receptors":[113],"antigenic":[116],"peptide-MHC":[117],"molecules":[118],"(TCR-pMHC).":[119],"Experimental":[120],"results":[121],"show":[122],"that":[123],"enhanced":[126],"achieve":[131],"significantly":[132],"more":[133],"robust":[134],"affinity":[136],"predictions":[137],"after":[138],"fine-tuning":[139],"few":[142],"samples":[143],"from":[144],"this":[145],"novel":[146],"compared":[148],"their":[150],"vanilla":[151],"counterparts,":[152],"demonstrates":[154],"effectiveness":[156],"framework.":[159]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-07-27T08:26:11.824852","created_date":"2025-10-10T00:00:00"}
