{"id":"https://openalex.org/W4408564503","doi":"https://doi.org/10.1109/tnnls.2025.3547300","title":"Local\u2013Global Structure-Aware Geometric Equivariant Graph Representation Learning for Predicting Protein\u2013Ligand Binding Affinity","display_name":"Local\u2013Global Structure-Aware Geometric Equivariant Graph Representation Learning for Predicting Protein\u2013Ligand Binding Affinity","publication_year":2025,"publication_date":"2025-03-18","ids":{"openalex":"https://openalex.org/W4408564503","doi":"https://doi.org/10.1109/tnnls.2025.3547300","pmid":"https://pubmed.ncbi.nlm.nih.gov/40100667"},"language":"en","primary_location":{"id":"doi:10.1109/tnnls.2025.3547300","is_oa":false,"landing_page_url":"https://doi.org/10.1109/tnnls.2025.3547300","pdf_url":null,"source":{"id":"https://openalex.org/S4210175523","display_name":"IEEE Transactions on Neural Networks and Learning Systems","issn_l":"2162-237X","issn":["2162-237X","2162-2388"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319808","host_organization_name":"Institute of Electrical and Electronics Engineers","host_organization_lineage":["https://openalex.org/P4310319808"],"host_organization_lineage_names":["Institute of Electrical and Electronics Engineers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE Transactions on Neural Networks and Learning Systems","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":null,"display_name":"Shihong Chen","orcid":"https://orcid.org/0009-0005-7758-220X"},"institutions":[{"id":"https://openalex.org/I17145004","display_name":"Northwestern Polytechnical University","ror":"https://ror.org/01y0j0j86","country_code":"CN","type":"education","lineage":["https://openalex.org/I17145004"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shihong Chen","raw_affiliation_strings":["School of Computer Science, Northwestern Polytechnical University, Xi’an, Shaanxi, China"],"raw_orcid":"https://orcid.org/0009-0005-7758-220X","affiliations":[{"raw_affiliation_string":"School of Computer Science, Northwestern Polytechnical University, Xi’an, Shaanxi, China","institution_ids":["https://openalex.org/I17145004"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102010573","display_name":"Hai-Cheng Yi","orcid":"https://orcid.org/0000-0001-8339-396X"},"institutions":[{"id":"https://openalex.org/I17145004","display_name":"Northwestern Polytechnical University","ror":"https://ror.org/01y0j0j86","country_code":"CN","type":"education","lineage":["https://openalex.org/I17145004"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Haicheng Yi","raw_affiliation_strings":["School of Computer Science, Northwestern Polytechnical University, Xi’an, Shaanxi, China"],"raw_orcid":"https://orcid.org/0000-0001-8339-396X","affiliations":[{"raw_affiliation_string":"School of Computer Science, Northwestern Polytechnical University, Xi’an, Shaanxi, China","institution_ids":["https://openalex.org/I17145004"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019805735","display_name":"Zhu\u2010Hong You","orcid":"https://orcid.org/0000-0003-1266-2696"},"institutions":[{"id":"https://openalex.org/I17145004","display_name":"Northwestern Polytechnical University","ror":"https://ror.org/01y0j0j86","country_code":"CN","type":"education","lineage":["https://openalex.org/I17145004"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhuhong You","raw_affiliation_strings":["School of Computer Science, Northwestern Polytechnical University, Xi’an, Shaanxi, China"],"raw_orcid":"https://orcid.org/0000-0003-1266-2696","affiliations":[{"raw_affiliation_string":"School of Computer Science, Northwestern Polytechnical University, Xi’an, Shaanxi, China","institution_ids":["https://openalex.org/I17145004"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009944817","display_name":"Xuequn Shang","orcid":"https://orcid.org/0000-0002-7249-8210"},"institutions":[{"id":"https://openalex.org/I17145004","display_name":"Northwestern Polytechnical University","ror":"https://ror.org/01y0j0j86","country_code":"CN","type":"education","lineage":["https://openalex.org/I17145004"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xuequn Shang","raw_affiliation_strings":["School of Computer Science, Northwestern Polytechnical University, Xi’an, Shaanxi, China"],"raw_orcid":"https://orcid.org/0000-0002-7249-8210","affiliations":[{"raw_affiliation_string":"School of Computer Science, Northwestern Polytechnical University, Xi’an, Shaanxi, China","institution_ids":["https://openalex.org/I17145004"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017713277","display_name":"Yu\u2010An Huang","orcid":"https://orcid.org/0000-0002-5346-2394"},"institutions":[{"id":"https://openalex.org/I17145004","display_name":"Northwestern Polytechnical University","ror":"https://ror.org/01y0j0j86","country_code":"CN","type":"education","lineage":["https://openalex.org/I17145004"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yu-An Huang","raw_affiliation_strings":["School of Computer Science, Northwestern Polytechnical University, Xi’an, Shaanxi, China"],"raw_orcid":"https://orcid.org/0000-0002-5346-2394","affiliations":[{"raw_affiliation_string":"School of Computer Science, Northwestern Polytechnical University, Xi’an, Shaanxi, China","institution_ids":["https://openalex.org/I17145004"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100436059","display_name":"Lei Wang","orcid":"https://orcid.org/0000-0003-0184-307X"},"institutions":[{"id":"https://openalex.org/I25757504","display_name":"China University of Mining and Technology","ror":"https://ror.org/01xt2dr21","country_code":"CN","type":"education","lineage":["https://openalex.org/I25757504"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Lei Wang","raw_affiliation_strings":["School of Computer Science and Technology, China University of Mining and Technology, Xuzhou, China"],"raw_orcid":"https://orcid.org/0000-0003-0184-307X","affiliations":[{"raw_affiliation_string":"School of Computer Science and Technology, China University of Mining and Technology, Xuzhou, China","institution_ids":["https://openalex.org/I25757504"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5003378750","display_name":"Zhen Wang","orcid":"https://orcid.org/0000-0002-5765-0827"},"institutions":[{"id":"https://openalex.org/I17145004","display_name":"Northwestern Polytechnical University","ror":"https://ror.org/01y0j0j86","country_code":"CN","type":"education","lineage":["https://openalex.org/I17145004"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhen Wang","raw_affiliation_strings":["School of Computer Science, Northwestern Polytechnical University, Xi’an, Shaanxi, China"],"raw_orcid":"https://orcid.org/0000-0002-5765-0827","affiliations":[{"raw_affiliation_string":"School of Computer Science, Northwestern Polytechnical University, Xi’an, Shaanxi, China","institution_ids":["https://openalex.org/I17145004"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":4.7787,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.95070847,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"36","issue":"8","first_page":"15181","last_page":"15193"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994000196456909,"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":0.9994000196456909,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9901999831199646,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.9778000116348267,"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/equivariant-map","display_name":"Equivariant map","score":0.6967592835426331},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.520246148109436},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.4971335232257843},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.476817786693573},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.4094742238521576},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.397601455450058},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3715318441390991},{"id":"https://openalex.org/keywords/pure-mathematics","display_name":"Pure mathematics","score":0.24403473734855652},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.2411920130252838},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.19284898042678833},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.11809268593788147},{"id":"https://openalex.org/keywords/political-science","display_name":"Political science","score":0.10305526852607727}],"concepts":[{"id":"https://openalex.org/C171036898","wikidata":"https://www.wikidata.org/wiki/Q256355","display_name":"Equivariant map","level":2,"score":0.6967592835426331},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.520246148109436},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.4971335232257843},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.476817786693573},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.4094742238521576},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.397601455450058},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3715318441390991},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.24403473734855652},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.2411920130252838},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.19284898042678833},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.11809268593788147},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.10305526852607727},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0}],"mesh":[{"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":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":"Q000502","qualifier_name":"physiology","is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":"Q000502","qualifier_name":"physiology","is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":"Q000502","qualifier_name":"physiology","is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":"Q000502","qualifier_name":"physiology","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":"Q000378","qualifier_name":"metabolism","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":"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":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1109/tnnls.2025.3547300","is_oa":false,"landing_page_url":"https://doi.org/10.1109/tnnls.2025.3547300","pdf_url":null,"source":{"id":"https://openalex.org/S4210175523","display_name":"IEEE Transactions on Neural Networks and Learning Systems","issn_l":"2162-237X","issn":["2162-237X","2162-2388"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319808","host_organization_name":"Institute of Electrical and Electronics Engineers","host_organization_lineage":["https://openalex.org/P4310319808"],"host_organization_lineage_names":["Institute of Electrical and Electronics Engineers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE Transactions on Neural Networks and Learning Systems","raw_type":"journal-article"},{"id":"pmid:40100667","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40100667","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":"IEEE transactions on neural networks and learning systems","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1155641646","display_name":null,"funder_award_id":"D5000230193","funder_id":"https://openalex.org/F4320335787","funder_display_name":"Fundamental Research Funds for the Central Universities"},{"id":"https://openalex.org/G3639475604","display_name":null,"funder_award_id":"62325308","funder_id":"https://openalex.org/F4320336125","funder_display_name":"National Science Fund for Distinguished Young Scholars"}],"funders":[{"id":"https://openalex.org/F4320335787","display_name":"Fundamental Research Funds for the Central Universities","ror":null},{"id":"https://openalex.org/F4320336125","display_name":"National Science Fund for Distinguished Young Scholars","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":63,"referenced_works":["https://openalex.org/W1974809008","https://openalex.org/W1975147762","https://openalex.org/W1986240377","https://openalex.org/W1993046136","https://openalex.org/W2041541639","https://openalex.org/W2042572511","https://openalex.org/W2050774715","https://openalex.org/W2076779488","https://openalex.org/W2101720938","https://openalex.org/W2134967712","https://openalex.org/W2570970768","https://openalex.org/W2584378849","https://openalex.org/W2726670313","https://openalex.org/W2781821160","https://openalex.org/W2785947426","https://openalex.org/W2902812092","https://openalex.org/W2937307539","https://openalex.org/W2947497907","https://openalex.org/W2969996838","https://openalex.org/W2974531988","https://openalex.org/W3005769002","https://openalex.org/W3019745511","https://openalex.org/W3028589594","https://openalex.org/W3032123378","https://openalex.org/W3080637781","https://openalex.org/W3094017465","https://openalex.org/W3096561213","https://openalex.org/W3150739942","https://openalex.org/W3167575787","https://openalex.org/W3168430821","https://openalex.org/W3175786839","https://openalex.org/W3177828909","https://openalex.org/W3217568487","https://openalex.org/W4200139236","https://openalex.org/W4205167309","https://openalex.org/W4223483233","https://openalex.org/W4281381643","https://openalex.org/W4298109389","https://openalex.org/W4310295249","https://openalex.org/W4320930577","https://openalex.org/W4321004126","https://openalex.org/W4321254242","https://openalex.org/W4321769975","https://openalex.org/W4361282512","https://openalex.org/W4377968189","https://openalex.org/W4385245566","https://openalex.org/W4385754329","https://openalex.org/W4386144732","https://openalex.org/W4386158956","https://openalex.org/W4387068129","https://openalex.org/W4389836921","https://openalex.org/W4390971187","https://openalex.org/W4392544734","https://openalex.org/W4396721167","https://openalex.org/W6631190155","https://openalex.org/W6640036494","https://openalex.org/W6745537798","https://openalex.org/W6748816842","https://openalex.org/W6754929296","https://openalex.org/W6787995345","https://openalex.org/W6790561777","https://openalex.org/W6802099057","https://openalex.org/W6862092678"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W3148895720","https://openalex.org/W2393913406","https://openalex.org/W2356579025","https://openalex.org/W2736697936","https://openalex.org/W3211835374","https://openalex.org/W30258475","https://openalex.org/W2548611373","https://openalex.org/W1601809778","https://openalex.org/W1541054761"],"abstract_inverted_index":{"Predicting":[0],"protein-ligand":[1,29,65,74,165],"binding":[2,33,41,57,125],"affinities":[3],"is":[4,76,102,135],"a":[5,44,99,111,121],"critical":[6],"problem":[7],"in":[8],"drug":[9,180],"discovery":[10],"and":[11,22,179],"design.":[12],"A":[13],"majority":[14],"of":[15,28,64,72,95,142,156,162],"existing":[16],"methods":[17],"fail":[18],"to":[19,55,104,137],"accurately":[20],"characterize":[21],"exploit":[23],"the":[24,61,68,93,128,132,139,143,153,159,163],"geometrically":[25],"invariant":[26],"structures":[27],"complexes":[30,75,166],"for":[31,176],"predicting":[32],"affinities.":[34,126],"In":[35],"this":[36],"study,":[37],"we":[38],"propose":[39],"Geo-protein-ligand":[40],"affinity":[42,58],"(PLA),":[43],"geometric":[45,62],"equivariant":[46,81],"graph":[47,82,100],"representation":[48],"learning":[49],"framework":[50],"with":[51,120],"local-global":[52],"structure":[53],"awareness,":[54],"predict":[56],"by":[59,78],"capturing":[60],"information":[63,71,130],"complexes.":[66],"Specifically,":[67],"local":[69],"structural":[70],"3-D":[73],"extracted":[77],"using":[79],"an":[80],"neural":[83],"network":[84],"(EGNN),":[85],"which":[86],"iteratively":[87],"updates":[88],"node":[89],"representations":[90],"while":[91],"preserving":[92],"equivariance":[94],"coordinate":[96],"transformations.":[97],"Meanwhile,":[98],"transformer":[101],"utilized":[103],"capture":[105],"long-range":[106],"interactions":[107],"among":[108],"atoms,":[109],"offering":[110],"global":[112],"view":[113],"that":[114,169],"adaptively":[115],"focuses":[116],"on":[117,124,148],"complex":[118],"regions":[119],"significant":[122],"impact":[123],"Furthermore,":[127],"multiscale":[129],"from":[131],"two":[133,149],"channels":[134],"integrated":[136],"enhance":[138],"predictive":[140],"capability":[141],"model.":[144],"Extensive":[145],"experimental":[146],"studies":[147],"benchmark":[150],"datasets":[151],"confirm":[152],"superior":[154],"performance":[155],"Geo-PLA.":[157],"Moreover,":[158],"visual":[160],"interpretation":[161],"learned":[164],"further":[167],"indicates":[168],"our":[170],"model":[171],"offers":[172],"valuable":[173],"biological":[174],"insights":[175],"virtual":[177],"screening":[178],"repositioning.":[181]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":3}],"updated_date":"2026-07-15T18:14:33.161393","created_date":"2025-10-10T00:00:00"}