{"id":"https://openalex.org/W4404079238","doi":"https://doi.org/10.1021/acs.jcim.4c01186","title":"ChemXTree: A Feature-Enhanced Graph Neural Network-Neural Decision Tree Framework for ADMET Prediction","display_name":"ChemXTree: A Feature-Enhanced Graph Neural Network-Neural Decision Tree Framework for ADMET Prediction","publication_year":2024,"publication_date":"2024-11-05","ids":{"openalex":"https://openalex.org/W4404079238","doi":"https://doi.org/10.1021/acs.jcim.4c01186","pmid":"https://pubmed.ncbi.nlm.nih.gov/39497657"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01186","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01186","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.4c01186","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5103223472","display_name":"Yuzhi Xu","orcid":"https://orcid.org/0000-0002-3325-5427"},"institutions":[{"id":"https://openalex.org/I258800397","display_name":"New York University Shanghai","ror":"https://ror.org/02vpsdb40","country_code":"CN","type":"education","lineage":["https://openalex.org/I258800397","https://openalex.org/I57206974"]},{"id":"https://openalex.org/I57206974","display_name":"New York University","ror":"https://ror.org/0190ak572","country_code":"US","type":"education","lineage":["https://openalex.org/I57206974"]}],"countries":["CN","US"],"is_corresponding":false,"raw_author_name":"Yuzhi Xu","raw_affiliation_strings":["Department of Chemistry, New York University, New York, New York 10003, United States","Shanghai Frontiers Science Center of Artificial Intelligence and Deep Learning and NYU-ECNU Center for Computational Chemistry, NYU Shanghai, Shanghai 200062, China"],"raw_orcid":"https://orcid.org/0000-0002-3325-5427","affiliations":[{"raw_affiliation_string":"Department of Chemistry, New York University, New York, New York 10003, United States","institution_ids":["https://openalex.org/I57206974"]},{"raw_affiliation_string":"Shanghai Frontiers Science Center of Artificial Intelligence and Deep Learning and NYU-ECNU Center for Computational Chemistry, NYU Shanghai, Shanghai 200062, China","institution_ids":["https://openalex.org/I258800397"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100379552","display_name":"Xinxin Liu","orcid":"https://orcid.org/0000-0002-8334-8277"},"institutions":[{"id":"https://openalex.org/I79576946","display_name":"University of Pennsylvania","ror":"https://ror.org/00b30xv10","country_code":"US","type":"education","lineage":["https://openalex.org/I79576946"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Xinxin Liu","raw_affiliation_strings":["Department of Computer and Information Science, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States","Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer and Information Science, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States","institution_ids":["https://openalex.org/I79576946"]},{"raw_affiliation_string":"Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States","institution_ids":["https://openalex.org/I79576946"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100705293","display_name":"Wei Xia","orcid":"https://orcid.org/0000-0003-3368-4050"},"institutions":[{"id":"https://openalex.org/I258800397","display_name":"New York University Shanghai","ror":"https://ror.org/02vpsdb40","country_code":"CN","type":"education","lineage":["https://openalex.org/I258800397","https://openalex.org/I57206974"]},{"id":"https://openalex.org/I57206974","display_name":"New York University","ror":"https://ror.org/0190ak572","country_code":"US","type":"education","lineage":["https://openalex.org/I57206974"]}],"countries":["CN","US"],"is_corresponding":false,"raw_author_name":"Wei Xia","raw_affiliation_strings":["Department of Chemistry, New York University, New York, New York 10003, United States","Shanghai Frontiers Science Center of Artificial Intelligence and Deep Learning and NYU-ECNU Center for Computational Chemistry, NYU Shanghai, Shanghai 200062, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, New York University, New York, New York 10003, United States","institution_ids":["https://openalex.org/I57206974"]},{"raw_affiliation_string":"Shanghai Frontiers Science Center of Artificial Intelligence and Deep Learning and NYU-ECNU Center for Computational Chemistry, NYU Shanghai, Shanghai 200062, China","institution_ids":["https://openalex.org/I258800397"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048506349","display_name":"Jiankai Ge","orcid":"https://orcid.org/0000-0002-7370-2797"},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jiankai Ge","raw_affiliation_strings":["Chemical and Biomolecular Engineering, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, United States"],"raw_orcid":"https://orcid.org/0000-0002-7370-2797","affiliations":[{"raw_affiliation_string":"Chemical and Biomolecular Engineering, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, United States","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025372898","display_name":"Cheng\u2010Wei Ju","orcid":"https://orcid.org/0000-0002-2250-8548"},"institutions":[{"id":"https://openalex.org/I40347166","display_name":"University of Chicago","ror":"https://ror.org/024mw5h28","country_code":"US","type":"education","lineage":["https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Cheng-Wei Ju","raw_affiliation_strings":["Pritzker School of Molecular Engineering, The University of Chicago, Chicago, Illinois 60615, United States"],"raw_orcid":"https://orcid.org/0000-0002-2250-8548","affiliations":[{"raw_affiliation_string":"Pritzker School of Molecular Engineering, The University of Chicago, Chicago, Illinois 60615, United States","institution_ids":["https://openalex.org/I40347166"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100657921","display_name":"Haiping Zhang","orcid":"https://orcid.org/0000-0003-2133-1768"},"institutions":[{"id":"https://openalex.org/I4210130449","display_name":"State Key Laboratory of Synthetic Chemistry","ror":"https://ror.org/038ey3e97","country_code":"CN","type":"facility","lineage":["https://openalex.org/I177725633","https://openalex.org/I19820366","https://openalex.org/I4210112946","https://openalex.org/I4210130449","https://openalex.org/I889458895"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Haiping Zhang","raw_affiliation_strings":["Faculty of Synthetic Biology, Shenzhen Institute of Advanced Technology, Shenzhen 518055, China","Faculty of Synthetic Biology and Institute of Synthetic Biology, Shenzhen Institute of Advanced Technology, Shenzhen 518055, China"],"raw_orcid":"https://orcid.org/0000-0003-2133-1768","affiliations":[{"raw_affiliation_string":"Faculty of Synthetic Biology, Shenzhen Institute of Advanced Technology, Shenzhen 518055, China","institution_ids":[]},{"raw_affiliation_string":"Faculty of Synthetic Biology and Institute of Synthetic Biology, Shenzhen Institute of Advanced Technology, Shenzhen 518055, China","institution_ids":["https://openalex.org/I4210130449"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5045389074","display_name":"John Z. H. Zhang","orcid":"https://orcid.org/0000-0003-4612-1863"},"institutions":[{"id":"https://openalex.org/I258800397","display_name":"New York University Shanghai","ror":"https://ror.org/02vpsdb40","country_code":"CN","type":"education","lineage":["https://openalex.org/I258800397","https://openalex.org/I57206974"]},{"id":"https://openalex.org/I4210130449","display_name":"State Key Laboratory of Synthetic Chemistry","ror":"https://ror.org/038ey3e97","country_code":"CN","type":"facility","lineage":["https://openalex.org/I177725633","https://openalex.org/I19820366","https://openalex.org/I4210112946","https://openalex.org/I4210130449","https://openalex.org/I889458895"]},{"id":"https://openalex.org/I57206974","display_name":"New York University","ror":"https://ror.org/0190ak572","country_code":"US","type":"education","lineage":["https://openalex.org/I57206974"]},{"id":"https://openalex.org/I66867065","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67","country_code":"CN","type":"education","lineage":["https://openalex.org/I66867065"]}],"countries":["CN","US"],"is_corresponding":true,"raw_author_name":"John Z.H. Zhang","raw_affiliation_strings":["Department of Chemistry, New York University, New York, New York 10003, United States","Faculty of Synthetic Biology, Shenzhen Institute of Advanced Technology, Shenzhen 518055, China","Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, 200062 Shanghai, China","Shanghai Frontiers Science Center of Artificial Intelligence and Deep Learning and NYU-ECNU Center for Computational Chemistry, NYU Shanghai, Shanghai 200062, China","Faculty of Synthetic Biology and Institute of Synthetic Biology, Shenzhen Institute of Advanced Technology, Shenzhen 518055, China"],"raw_orcid":"https://orcid.org/0000-0003-4612-1863","affiliations":[{"raw_affiliation_string":"Department of Chemistry, New York University, New York, New York 10003, United States","institution_ids":["https://openalex.org/I57206974"]},{"raw_affiliation_string":"Faculty of Synthetic Biology, Shenzhen Institute of Advanced Technology, Shenzhen 518055, China","institution_ids":[]},{"raw_affiliation_string":"Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, 200062 Shanghai, China","institution_ids":["https://openalex.org/I66867065"]},{"raw_affiliation_string":"Shanghai Frontiers Science Center of Artificial Intelligence and Deep Learning and NYU-ECNU Center for Computational Chemistry, NYU Shanghai, Shanghai 200062, China","institution_ids":["https://openalex.org/I258800397"]},{"raw_affiliation_string":"Faculty of Synthetic Biology and Institute of Synthetic Biology, Shenzhen Institute of Advanced Technology, Shenzhen 518055, China","institution_ids":["https://openalex.org/I4210130449"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5045389074"],"corresponding_institution_ids":["https://openalex.org/I258800397","https://openalex.org/I4210130449","https://openalex.org/I57206974","https://openalex.org/I66867065"],"apc_list":null,"apc_paid":null,"fwci":4.6115,"has_fulltext":true,"cited_by_count":16,"citation_normalized_percentile":{"value":0.95557332,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"64","issue":"22","first_page":"8440","last_page":"8452"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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":0.9972000122070312,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6837480664253235},{"id":"https://openalex.org/keywords/feature","display_name":"Feature (linguistics)","score":0.6464545130729675},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.63840651512146},{"id":"https://openalex.org/keywords/decision-tree","display_name":"Decision tree","score":0.632323145866394},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.6059777736663818},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.5895986557006836},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5065466165542603},{"id":"https://openalex.org/keywords/tree","display_name":"Tree (set theory)","score":0.4988834857940674},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.19468805193901062},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.12009307742118835},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.053135067224502563}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6837480664253235},{"id":"https://openalex.org/C2776401178","wikidata":"https://www.wikidata.org/wiki/Q12050496","display_name":"Feature (linguistics)","level":2,"score":0.6464545130729675},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.63840651512146},{"id":"https://openalex.org/C84525736","wikidata":"https://www.wikidata.org/wiki/Q831366","display_name":"Decision tree","level":2,"score":0.632323145866394},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6059777736663818},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.5895986557006836},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5065466165542603},{"id":"https://openalex.org/C113174947","wikidata":"https://www.wikidata.org/wiki/Q2859736","display_name":"Tree (set theory)","level":2,"score":0.4988834857940674},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.19468805193901062},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.12009307742118835},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.053135067224502563},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"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":false},{"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":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine 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":"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":"D003663","descriptor_name":"Decision Trees","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003663","descriptor_name":"Decision Trees","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003663","descriptor_name":"Decision Trees","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003663","descriptor_name":"Decision Trees","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003663","descriptor_name":"Decision Trees","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":"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":"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},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":7,"locations":[{"id":"doi:10.1021/acs.jcim.4c01186","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01186","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:39497657","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39497657","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:pubmedcentral.nih.gov:11600499","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11600499","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11600499/pdf/ci4c01186.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},{"id":"pmh:oai:uchicago.tind.io:13954","is_oa":false,"landing_page_url":"http://knowledge.uchicago.edu/record/13954","pdf_url":null,"source":{"id":"https://openalex.org/S4306402460","display_name":"Knowledge@UChicago (University of Chicago)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I40347166","host_organization_name":"University of Chicago","host_organization_lineage":["https://openalex.org/I40347166"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://knowledge.uchicago.edu/record/13954","raw_type":"Text"},{"id":"pmh:doi:10.6082/0qrgg-pfr61","is_oa":true,"landing_page_url":"https://knowledge.uchicago.edu/communities/pritzker-school-of-molecular-engineering/","pdf_url":null,"source":{"id":"https://openalex.org/S4406922384","display_name":"Open MIND","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"JournalArticle"},{"id":"doi:10.6082/0qrgg-pfr61","is_oa":true,"landing_page_url":"https://doi.org/10.6082/0qrgg-pfr61","pdf_url":null,"source":{"id":"https://openalex.org/S7407053018","display_name":"University of Chicago","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"JournalArticle"},{"id":"doi:10.6082/7gg1h-gsd45","is_oa":true,"landing_page_url":"https://doi.org/10.6082/7gg1h-gsd45","pdf_url":null,"source":{"id":"https://openalex.org/S7407053018","display_name":"University of Chicago","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"JournalArticle"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.4c01186","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01186","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/16","score":0.41999998688697815,"display_name":"Peace, Justice and strong institutions"}],"awards":[{"id":"https://openalex.org/G1122359017","display_name":null,"funder_award_id":"200062","funder_id":"https://openalex.org/F4320322370","funder_display_name":"East China Normal University"},{"id":"https://openalex.org/G1786996284","display_name":null,"funder_award_id":"22333006","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2299041797","display_name":null,"funder_award_id":"22250710136","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6301293700","display_name":"\u590d\u6742\u751f\u7269\u4f53\u7cfb\u4ecb\u89c2\u5c3a\u5ea6\u52a8\u6001\u7ed3\u6784\u4e0e\u76f8\u4e92\u4f5c\u7528\u7684\u7406\u8bba\u8ba1\u7b97\u5316\u5b66\u7814\u7a76","funder_award_id":"21933010","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320313203","display_name":"New York University Abu Dhabi","ror":"https://ror.org/00e5k0821"},{"id":"https://openalex.org/F4320319918","display_name":"York University","ror":"https://ror.org/05fq50484"},{"id":"https://openalex.org/F4320320277","display_name":"University of Southampton","ror":"https://ror.org/01ryk1543"},{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320322370","display_name":"East China Normal University","ror":"https://ror.org/02n96ep67"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":56,"referenced_works":["https://openalex.org/W950853366","https://openalex.org/W1987612487","https://openalex.org/W1988037271","https://openalex.org/W2012444866","https://openalex.org/W2014858249","https://openalex.org/W2054203041","https://openalex.org/W2080355854","https://openalex.org/W2096705340","https://openalex.org/W2290847742","https://openalex.org/W2295598076","https://openalex.org/W2594183968","https://openalex.org/W2739312105","https://openalex.org/W2955986556","https://openalex.org/W2966357564","https://openalex.org/W2968734407","https://openalex.org/W2999143619","https://openalex.org/W3002565078","https://openalex.org/W3004732066","https://openalex.org/W3018495986","https://openalex.org/W3046626379","https://openalex.org/W3100157108","https://openalex.org/W3113447514","https://openalex.org/W3116202926","https://openalex.org/W3154228815","https://openalex.org/W3163493952","https://openalex.org/W3181755904","https://openalex.org/W4205684881","https://openalex.org/W4213077304","https://openalex.org/W4214868967","https://openalex.org/W4223568267","https://openalex.org/W4224058524","https://openalex.org/W4280602833","https://openalex.org/W4285602599","https://openalex.org/W4289936378","https://openalex.org/W4308120333","https://openalex.org/W4308492581","https://openalex.org/W4309218736","https://openalex.org/W4312084731","https://openalex.org/W4313479313","https://openalex.org/W4323304388","https://openalex.org/W4327896562","https://openalex.org/W4365448810","https://openalex.org/W4382516982","https://openalex.org/W4383187101","https://openalex.org/W4385969371","https://openalex.org/W4386046779","https://openalex.org/W4388736446","https://openalex.org/W4390221451","https://openalex.org/W4394597426","https://openalex.org/W6600135713","https://openalex.org/W6600719526","https://openalex.org/W6602311867","https://openalex.org/W6604896550","https://openalex.org/W6610450269","https://openalex.org/W6636364444","https://openalex.org/W6702166451"],"related_works":["https://openalex.org/W3147584709","https://openalex.org/W2391251536","https://openalex.org/W2977677679","https://openalex.org/W2362198218","https://openalex.org/W1992327129","https://openalex.org/W1982750869","https://openalex.org/W2019521278","https://openalex.org/W1984922432","https://openalex.org/W2381986121","https://openalex.org/W2375008505"],"abstract_inverted_index":{"The":[0],"rapid":[1],"progression":[2],"of":[3],"machine":[4],"learning,":[5],"especially":[6],"deep":[7],"learning":[8],"(DL),":[9],"has":[10],"catalyzed":[11],"a":[12,39,46,52,118],"new":[13,142],"era":[14],"in":[15,63,110,133],"drug":[16,82,137],"discovery,":[17],"introducing":[18],"innovative":[19],"approaches":[20],"for":[21,30,121,136,144],"predicting":[22],"molecular":[23,146],"properties.":[24,147],"Despite":[25],"the":[26,64,92,104,111],"many":[27],"methods":[28],"available":[29],"feature":[31,124],"representation,":[32],"efficiently":[33],"utilizing":[34],"rich,":[35],"high-dimensional":[36],"information":[37],"remains":[38],"significant":[40,131],"challenge.":[41,70],"Our":[42],"work":[43],"introduces":[44],"ChemXTree,":[45],"novel":[47],"graph-based":[48],"model":[49],"that":[50,100],"integrates":[51],"Gate":[53],"Modulation":[54],"Feature":[55],"Unit":[56],"(GMFU)":[57],"and":[58,79,108,140],"neural":[59,127],"decision":[60,128],"tree":[61],"(NDT)":[62],"output":[65],"layer":[66],"to":[67],"address":[68],"this":[69],"Extensive":[71],"evaluations":[72],"on":[73],"benchmark":[74],"data":[75],"sets,":[76],"including":[77],"MoleculeNet":[78],"eight":[80],"additional":[81],"databases,":[83],"have":[84],"demonstrated":[85],"ChemXTree's":[86],"superior":[87],"performance,":[88],"surpassing":[89],"or":[90],"matching":[91],"current":[93],"state-of-the-art":[94],"models.":[95],"Visualization":[96],"techniques":[97],"clearly":[98],"demonstrate":[99],"ChemXTree":[101,116],"significantly":[102],"improves":[103],"separation":[105],"between":[106],"substrates":[107],"nonsubstrates":[109],"latent":[112],"space.":[113],"In":[114],"summary,":[115],"demonstrates":[117],"promising":[119],"approach":[120],"integrating":[122],"advanced":[123],"extraction":[125],"with":[126],"trees,":[129],"offering":[130],"improvements":[132],"predictive":[134],"accuracy":[135],"discovery":[138],"tasks":[139],"opening":[141],"avenues":[143],"optimizing":[145]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":12}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}