{"id":"https://openalex.org/W4393072614","doi":"https://doi.org/10.1021/acs.jcim.3c02058","title":"LGGA-MPP: Local Geometry-Guided Graph Attention for Molecular Property Prediction","display_name":"LGGA-MPP: Local Geometry-Guided Graph Attention for Molecular Property Prediction","publication_year":2024,"publication_date":"2024-03-22","ids":{"openalex":"https://openalex.org/W4393072614","doi":"https://doi.org/10.1021/acs.jcim.3c02058","pmid":"https://pubmed.ncbi.nlm.nih.gov/38516950"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c02058","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c02058","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/A5102884047","display_name":"Lei Song","orcid":"https://orcid.org/0009-0008-9123-5978"},"institutions":[{"id":"https://openalex.org/I96908189","display_name":"Xinjiang University","ror":"https://ror.org/059gw8r13","country_code":"CN","type":"education","lineage":["https://openalex.org/I96908189"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Lei Song","raw_affiliation_strings":["School of Software, XinJiang University, Urumqi 830091, China"],"raw_orcid":"https://orcid.org/0009-0008-9123-5978","affiliations":[{"raw_affiliation_string":"School of Software, XinJiang University, Urumqi 830091, China","institution_ids":["https://openalex.org/I96908189"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100588236","display_name":"Huimin Zhu","orcid":"https://orcid.org/0009-0005-1701-549X"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Huimin Zhu","raw_affiliation_strings":["School of Computer Science and Engineering, Central South University, Changsha 410083, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Computer Science and Engineering, Central South University, Changsha 410083, China","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100757031","display_name":"Kaili Wang","orcid":"https://orcid.org/0009-0004-1664-5943"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Kaili Wang","raw_affiliation_strings":["School of Computer Science and Engineering, Central South University, Changsha 410083, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Computer Science and Engineering, Central South University, Changsha 410083, China","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100719013","display_name":"Min Li","orcid":"https://orcid.org/0000-0002-0188-1394"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Min Li","raw_affiliation_strings":["School of Computer Science and Engineering, Central South University, Changsha 410083, China"],"raw_orcid":"https://orcid.org/0000-0002-0188-1394","affiliations":[{"raw_affiliation_string":"School of Computer Science and Engineering, Central South University, Changsha 410083, China","institution_ids":["https://openalex.org/I139660479"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5100719013"],"corresponding_institution_ids":["https://openalex.org/I139660479"],"apc_list":null,"apc_paid":null,"fwci":1.1529,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.78882339,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":97},"biblio":{"volume":"64","issue":"8","first_page":"3105","last_page":"3113"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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":0.9993000030517578,"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":0.9768999814987183,"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/interpretability","display_name":"Interpretability","score":0.7903226017951965},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7060028314590454},{"id":"https://openalex.org/keywords/molecular-graph","display_name":"Molecular graph","score":0.596070408821106},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.5471798181533813},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.5227168202400208},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.5161626935005188},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5015318393707275},{"id":"https://openalex.org/keywords/exploit","display_name":"Exploit","score":0.477927029132843},{"id":"https://openalex.org/keywords/task","display_name":"Task (project management)","score":0.4580589234828949},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.4571201503276825},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.44229066371917725},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.4184880256652832},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.12248602509498596},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.09094640612602234}],"concepts":[{"id":"https://openalex.org/C2781067378","wikidata":"https://www.wikidata.org/wiki/Q17027399","display_name":"Interpretability","level":2,"score":0.7903226017951965},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7060028314590454},{"id":"https://openalex.org/C2780022179","wikidata":"https://www.wikidata.org/wiki/Q1986794","display_name":"Molecular graph","level":3,"score":0.596070408821106},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.5471798181533813},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.5227168202400208},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.5161626935005188},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5015318393707275},{"id":"https://openalex.org/C165696696","wikidata":"https://www.wikidata.org/wiki/Q11287","display_name":"Exploit","level":2,"score":0.477927029132843},{"id":"https://openalex.org/C2780451532","wikidata":"https://www.wikidata.org/wiki/Q759676","display_name":"Task (project management)","level":2,"score":0.4580589234828949},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.4571201503276825},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.44229066371917725},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.4184880256652832},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.12248602509498596},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.09094640612602234},{"id":"https://openalex.org/C38652104","wikidata":"https://www.wikidata.org/wiki/Q3510521","display_name":"Computer security","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},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C187736073","wikidata":"https://www.wikidata.org/wiki/Q2920921","display_name":"Management","level":1,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"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":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.3c02058","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c02058","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:38516950","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38516950","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}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Climate action","id":"https://metadata.un.org/sdg/13","score":0.550000011920929}],"awards":[{"id":"https://openalex.org/G213030712","display_name":null,"funder_award_id":"2019CB1007 and 2021RC0048","funder_id":"https://openalex.org/F4320330206","funder_display_name":"Science and Technology Program of Hunan Province"},{"id":"https://openalex.org/G2305853830","display_name":null,"funder_award_id":"62320106009","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320330206","display_name":"Science and Technology Program of Hunan Province","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":39,"referenced_works":["https://openalex.org/W569478347","https://openalex.org/W1663984431","https://openalex.org/W1689711448","https://openalex.org/W1975147762","https://openalex.org/W2033757486","https://openalex.org/W2103400998","https://openalex.org/W2128245586","https://openalex.org/W2165698076","https://openalex.org/W2565516711","https://openalex.org/W2594183968","https://openalex.org/W2752401468","https://openalex.org/W2788775653","https://openalex.org/W2794284562","https://openalex.org/W2896457183","https://openalex.org/W2951936753","https://openalex.org/W2963716836","https://openalex.org/W2964121744","https://openalex.org/W2966357564","https://openalex.org/W2968734407","https://openalex.org/W2973114758","https://openalex.org/W2986232138","https://openalex.org/W3110901318","https://openalex.org/W3204651332","https://openalex.org/W3206711231","https://openalex.org/W3215452784","https://openalex.org/W4213077304","https://openalex.org/W4214510096","https://openalex.org/W4221151574","https://openalex.org/W4226142447","https://openalex.org/W4240768087","https://openalex.org/W4287828570","https://openalex.org/W4290930066","https://openalex.org/W4293821372","https://openalex.org/W4297733535","https://openalex.org/W4365455552","https://openalex.org/W4379879032","https://openalex.org/W4385767952","https://openalex.org/W4385969371","https://openalex.org/W4390205041"],"related_works":["https://openalex.org/W2905433371","https://openalex.org/W2888392564","https://openalex.org/W4310278675","https://openalex.org/W4388422664","https://openalex.org/W4390569940","https://openalex.org/W2904656109","https://openalex.org/W4387225069","https://openalex.org/W4387608223","https://openalex.org/W3093734399","https://openalex.org/W2290847742"],"abstract_inverted_index":{"Molecular":[0],"property":[1,174],"prediction":[2],"is":[3,39,90],"a":[4,92,129,158,180],"fundamental":[5],"task":[6],"of":[7,14,77,86,122,154],"drug":[8,184],"discovery.":[9],"With":[10],"the":[11,33,46,60,83,96,117,136,152,162,169],"rapid":[12],"development":[13],"deep":[15],"learning,":[16],"computational":[17],"approaches":[18,54,79],"for":[19,172],"predicting":[20],"molecular":[21,42,68,74,173],"properties":[22],"are":[23,80],"experiencing":[24],"increasing":[25],"popularity.":[26],"However,":[27],"these":[28,78],"existing":[29],"methods":[30,171],"often":[31],"ignore":[32],"3D":[34,67],"information":[35,62],"on":[36,66,72,82,146,161],"molecules,":[37,87,134],"which":[38,112],"critical":[40],"in":[41,94,183],"representation":[43],"learning.":[44],"In":[45],"past":[47],"few":[48],"years,":[49],"several":[50],"self-supervised":[51],"learning":[52],"(SSL)":[53],"have":[55],"been":[56],"proposed":[57],"to":[58,132,139],"exploit":[59],"geometric":[61],"by":[63],"using":[64],"pre-training":[65],"graphs":[69],"and":[70,88,99,120,165,186],"fine-tuning":[71],"2D":[73],"graphs.":[75],"Most":[76],"based":[81],"global":[84],"geometry":[85,115,156],"there":[89],"still":[91],"challenge":[93],"capturing":[95],"local":[97,100,107,114,142,155],"structure":[98],"interpretability.":[101],"To":[102],"this":[103],"end,":[104],"we":[105],"propose":[106],"geometry-guided":[108],"graph":[109,123],"attention":[110,118],"(LGGA),":[111],"integrates":[113],"into":[116],"mechanism":[119],"message-passing":[121],"neural":[124],"networks":[125],"(GNNs).":[126],"LGGA":[127],"introduces":[128],"novel":[130],"method":[131],"model":[133,167],"enhancing":[135],"model's":[137],"ability":[138],"capture":[140],"intricate":[141],"structural":[143],"details.":[144],"Experiments":[145],"various":[147],"data":[148],"sets":[149],"demonstrate":[150],"that":[151],"integration":[153],"has":[157],"significant":[159],"impact":[160],"improved":[163],"results,":[164],"our":[166],"outperforms":[168],"state-of-the-art":[170],"prediction,":[175],"establishing":[176],"its":[177],"potential":[178],"as":[179],"promising":[181],"tool":[182],"discovery":[185],"related":[187],"fields.":[188]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
