{"id":"https://openalex.org/W4400438668","doi":"https://doi.org/10.1088/2632-2153/ad612b","title":"Self-supervised representations and node embedding graph neural networks for accurate and multi-scale analysis of materials","display_name":"Self-supervised representations and node embedding graph neural networks for accurate and multi-scale analysis of materials","publication_year":2024,"publication_date":"2024-07-09","ids":{"openalex":"https://openalex.org/W4400438668","doi":"https://doi.org/10.1088/2632-2153/ad612b"},"language":"en","primary_location":{"id":"doi:10.1088/2632-2153/ad612b","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ad612b","pdf_url":null,"source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1088/2632-2153/ad612b","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5074116179","display_name":"Jian-Gang Kong","orcid":null},"institutions":[{"id":"https://openalex.org/I10535382","display_name":"Chongqing University of Posts and Telecommunications","ror":"https://ror.org/03dgaqz26","country_code":"CN","type":"education","lineage":["https://openalex.org/I10535382"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Jian-Gang Kong","raw_affiliation_strings":["School of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, People\u2019s Republic of China"],"affiliations":[{"raw_affiliation_string":"School of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, People\u2019s Republic of China","institution_ids":["https://openalex.org/I10535382"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111185033","display_name":"Ke-Lin Zhao","orcid":null},"institutions":[{"id":"https://openalex.org/I10535382","display_name":"Chongqing University of Posts and Telecommunications","ror":"https://ror.org/03dgaqz26","country_code":"CN","type":"education","lineage":["https://openalex.org/I10535382"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ke-Lin Zhao","raw_affiliation_strings":["School of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, People\u2019s Republic of China"],"affiliations":[{"raw_affiliation_string":"School of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, People\u2019s Republic of China","institution_ids":["https://openalex.org/I10535382"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100402430","display_name":"Jian Li","orcid":"https://orcid.org/0000-0001-8170-7654"},"institutions":[{"id":"https://openalex.org/I10535382","display_name":"Chongqing University of Posts and Telecommunications","ror":"https://ror.org/03dgaqz26","country_code":"CN","type":"education","lineage":["https://openalex.org/I10535382"]},{"id":"https://openalex.org/I142108993","display_name":"Southwest University","ror":"https://ror.org/01kj4z117","country_code":"CN","type":"education","lineage":["https://openalex.org/I142108993"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jian Li","raw_affiliation_strings":["Institute for Advanced Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People\u2019s Republic of China","School of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, People\u2019s Republic of China","Southwest Center for Theoretical Physics, Chongqing University, Chongqing 401331, People\u2019s Republic of China"],"affiliations":[{"raw_affiliation_string":"Institute for Advanced Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People\u2019s Republic of China","institution_ids":["https://openalex.org/I10535382"]},{"raw_affiliation_string":"School of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, People\u2019s Republic of China","institution_ids":["https://openalex.org/I10535382"]},{"raw_affiliation_string":"Southwest Center for Theoretical Physics, Chongqing University, Chongqing 401331, People\u2019s Republic of China","institution_ids":["https://openalex.org/I142108993"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055935538","display_name":"Qingxu Li","orcid":"https://orcid.org/0000-0003-3752-4716"},"institutions":[{"id":"https://openalex.org/I10535382","display_name":"Chongqing University of Posts and Telecommunications","ror":"https://ror.org/03dgaqz26","country_code":"CN","type":"education","lineage":["https://openalex.org/I10535382"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Qing-Xu Li","raw_affiliation_strings":["Institute for Advanced Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People\u2019s Republic of China","School of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, People\u2019s Republic of China"],"affiliations":[{"raw_affiliation_string":"Institute for Advanced Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People\u2019s Republic of China","institution_ids":["https://openalex.org/I10535382"]},{"raw_affiliation_string":"School of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, People\u2019s Republic of China","institution_ids":["https://openalex.org/I10535382"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100345676","display_name":"Yu Liu","orcid":"https://orcid.org/0000-0001-9279-4968"},"institutions":[{"id":"https://openalex.org/I4210108204","display_name":"China Electronic Information Industry Development","ror":"https://ror.org/01mbbxx50","country_code":"CN","type":"other","lineage":["https://openalex.org/I4210108204","https://openalex.org/I890469752"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yu Liu","raw_affiliation_strings":["Inspur Electronic Information Industry Co., Ltd, Beijing 100085, People\u2019s Republic of China"],"affiliations":[{"raw_affiliation_string":"Inspur Electronic Information Industry Co., Ltd, Beijing 100085, People\u2019s Republic of China","institution_ids":["https://openalex.org/I4210108204"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055893466","display_name":"Rui Zhang","orcid":"https://orcid.org/0000-0002-5206-5434"},"institutions":[{"id":"https://openalex.org/I4210100005","display_name":"Silicon Technologies (United States)","ror":"https://ror.org/013qwzt07","country_code":"US","type":"company","lineage":["https://openalex.org/I4210100005"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Rui Zhang","raw_affiliation_strings":["HiSilicon Technologies Co., Ltd, Shenzhen, People\u2019s Republic of China"],"affiliations":[{"raw_affiliation_string":"HiSilicon Technologies Co., Ltd, Shenzhen, People\u2019s Republic of China","institution_ids":["https://openalex.org/I4210100005"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033986864","display_name":"Jia-Ji Zhu","orcid":"https://orcid.org/0000-0002-1328-356X"},"institutions":[{"id":"https://openalex.org/I10535382","display_name":"Chongqing University of Posts and Telecommunications","ror":"https://ror.org/03dgaqz26","country_code":"CN","type":"education","lineage":["https://openalex.org/I10535382"]},{"id":"https://openalex.org/I142108993","display_name":"Southwest University","ror":"https://ror.org/01kj4z117","country_code":"CN","type":"education","lineage":["https://openalex.org/I142108993"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jia-Ji Zhu","raw_affiliation_strings":["Institute for Advanced Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People\u2019s Republic of China","School of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, People\u2019s Republic of China","Southwest Center for Theoretical Physics, Chongqing University, Chongqing 401331, People\u2019s Republic of China"],"affiliations":[{"raw_affiliation_string":"Institute for Advanced Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People\u2019s Republic of China","institution_ids":["https://openalex.org/I10535382"]},{"raw_affiliation_string":"School of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, People\u2019s Republic of China","institution_ids":["https://openalex.org/I10535382"]},{"raw_affiliation_string":"Southwest Center for Theoretical Physics, Chongqing University, Chongqing 401331, People\u2019s Republic of China","institution_ids":["https://openalex.org/I142108993"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5082451305","display_name":"Kai Chang","orcid":"https://orcid.org/0000-0002-4609-8061"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Kai Chang","raw_affiliation_strings":["School of Physics, Zhejiang University, Hangzhou 310027, People\u2019s Republic of China"],"affiliations":[{"raw_affiliation_string":"School of Physics, Zhejiang University, Hangzhou 310027, People\u2019s Republic of China","institution_ids":["https://openalex.org/I76130692"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5074116179"],"corresponding_institution_ids":["https://openalex.org/I10535382"],"apc_list":{"value":1600,"currency":"GBP","value_usd":1962},"apc_paid":{"value":1600,"currency":"GBP","value_usd":1962},"fwci":0.2344,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.4725677,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":99},"biblio":{"volume":"5","issue":"3","first_page":"035018","last_page":"035018"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.5896000266075134,"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"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.5896000266075134,"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":0.593191385269165},{"id":"https://openalex.org/keywords/embedding","display_name":"Embedding","score":0.5731651782989502},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.5413416028022766},{"id":"https://openalex.org/keywords/scale","display_name":"Scale (ratio)","score":0.5291063189506531},{"id":"https://openalex.org/keywords/node","display_name":"Node (physics)","score":0.473929226398468},{"id":"https://openalex.org/keywords/graph-embedding","display_name":"Graph embedding","score":0.47294092178344727},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.46680596470832825},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.42378029227256775},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.39599040150642395},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.06876909732818604},{"id":"https://openalex.org/keywords/geography","display_name":"Geography","score":0.05709388852119446},{"id":"https://openalex.org/keywords/cartography","display_name":"Cartography","score":0.05110687017440796}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.593191385269165},{"id":"https://openalex.org/C41608201","wikidata":"https://www.wikidata.org/wiki/Q980509","display_name":"Embedding","level":2,"score":0.5731651782989502},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.5413416028022766},{"id":"https://openalex.org/C2778755073","wikidata":"https://www.wikidata.org/wiki/Q10858537","display_name":"Scale (ratio)","level":2,"score":0.5291063189506531},{"id":"https://openalex.org/C62611344","wikidata":"https://www.wikidata.org/wiki/Q1062658","display_name":"Node (physics)","level":2,"score":0.473929226398468},{"id":"https://openalex.org/C75564084","wikidata":"https://www.wikidata.org/wiki/Q5597085","display_name":"Graph embedding","level":3,"score":0.47294092178344727},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.46680596470832825},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.42378029227256775},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.39599040150642395},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.06876909732818604},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.05709388852119446},{"id":"https://openalex.org/C58640448","wikidata":"https://www.wikidata.org/wiki/Q42515","display_name":"Cartography","level":1,"score":0.05110687017440796},{"id":"https://openalex.org/C66938386","wikidata":"https://www.wikidata.org/wiki/Q633538","display_name":"Structural engineering","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1088/2632-2153/ad612b","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ad612b","pdf_url":null,"source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:aedea4a6514f4feca63d6eb2d7f5ad73","is_oa":true,"landing_page_url":"https://doaj.org/article/aedea4a6514f4feca63d6eb2d7f5ad73","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Machine Learning: Science and Technology, Vol 5, Iss 3, p 035018 (2024)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1088/2632-2153/ad612b","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ad612b","pdf_url":null,"source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2471102858","display_name":null,"funder_award_id":"2024ZD0300104","funder_id":"https://openalex.org/F4320321133","funder_display_name":"Chinese Academy of Sciences"}],"funders":[{"id":"https://openalex.org/F4320321133","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":65,"referenced_works":["https://openalex.org/W1975997599","https://openalex.org/W1992985800","https://openalex.org/W2074616700","https://openalex.org/W2104489082","https://openalex.org/W2142501550","https://openalex.org/W2159357141","https://openalex.org/W2164524421","https://openalex.org/W2187089797","https://openalex.org/W2330695287","https://openalex.org/W2337496963","https://openalex.org/W2522057495","https://openalex.org/W2527045065","https://openalex.org/W2746428498","https://openalex.org/W2766518642","https://openalex.org/W2766856748","https://openalex.org/W2778051509","https://openalex.org/W2804431384","https://openalex.org/W2805442918","https://openalex.org/W2885382496","https://openalex.org/W2910705748","https://openalex.org/W2919115771","https://openalex.org/W2949095042","https://openalex.org/W2996848874","https://openalex.org/W3005552578","https://openalex.org/W3013487850","https://openalex.org/W3016719477","https://openalex.org/W3019956234","https://openalex.org/W3023937119","https://openalex.org/W3035524453","https://openalex.org/W3040730260","https://openalex.org/W3042403427","https://openalex.org/W3049517558","https://openalex.org/W3081719586","https://openalex.org/W3084354688","https://openalex.org/W3095602948","https://openalex.org/W3096478584","https://openalex.org/W3098062507","https://openalex.org/W3100220443","https://openalex.org/W3104644561","https://openalex.org/W3120951562","https://openalex.org/W3125542198","https://openalex.org/W3133228515","https://openalex.org/W3133931590","https://openalex.org/W3152807107","https://openalex.org/W3155649117","https://openalex.org/W3157753091","https://openalex.org/W3185227028","https://openalex.org/W3204453541","https://openalex.org/W3208302614","https://openalex.org/W3208687975","https://openalex.org/W3210142335","https://openalex.org/W3212512279","https://openalex.org/W4225405705","https://openalex.org/W4248628031","https://openalex.org/W4254528877","https://openalex.org/W4288419263","https://openalex.org/W4292779060","https://openalex.org/W4309594747","https://openalex.org/W4319162181","https://openalex.org/W6760045743","https://openalex.org/W6770717842","https://openalex.org/W6772452955","https://openalex.org/W6778883912","https://openalex.org/W6784694379","https://openalex.org/W6802366264"],"related_works":["https://openalex.org/W3036264823","https://openalex.org/W3206528106","https://openalex.org/W2912814903","https://openalex.org/W2123605750","https://openalex.org/W2088740331","https://openalex.org/W3038102983","https://openalex.org/W2950907416","https://openalex.org/W1559483280","https://openalex.org/W2082479932","https://openalex.org/W2932872266"],"abstract_inverted_index":{"Abstract":[0],"Supervised":[1],"machine":[2],"learning":[3,26,70],"algorithms,":[4],"such":[5],"as":[6],"graph":[7,149],"neural":[8,150],"networks":[9,151],"(GNN),":[10],"have":[11],"successfully":[12],"predicted":[13],"material":[14,29,87,99,164],"properties.":[15,100],"However,":[16],"the":[17,34,43,57,65,72,78,83,89,109,113,118,132,141,146,159,167],"superior":[18],"performance":[19,97],"of":[20,37,45,59,77],"GNN":[21,66,142],"usually":[22],"relies":[23],"on":[24,27,71,98,117],"end-to-end":[25],"large":[28],"datasets,":[30,121],"which":[31,55],"may":[32,103,170],"lose":[33],"physical":[35,105,138],"insight":[36],"multi-scale":[38],"information":[39,76,130,139,173],"about":[40],"materials.":[41,134],"And":[42],"process":[44],"labeling":[46],"data":[47],"consumes":[48],"many":[49],"resources":[50],"and":[51,74,129,154,166,176],"inevitably":[52],"introduces":[53],"errors,":[54],"constrains":[56],"accuracy":[58],"prediction.":[60],"We":[61],"propose":[62],"to":[63,180],"train":[64],"model":[67],"by":[68,107],"self-supervised":[69,90,114,163],"node":[73,147],"edge":[75],"crystal":[79],"graph.":[80],"Compared":[81],"with":[82,183],"popular":[84],"manually":[85],"constructed":[86],"descriptors,":[88],"atomic":[91,115],"representation":[92,116,165],"can":[93,126,177],"reach":[94],"better":[95],"prediction":[96,160,185],"Furthermore,":[101],"it":[102],"provide":[104],"insights":[106],"tuning":[108],"range":[110],"information.":[111],"Applying":[112],"magnetic":[119,133],"moment":[120],"we":[122,144],"show":[123,155],"how":[124],"they":[125],"extract":[127],"rules":[128],"from":[131,174],"To":[135],"incorporate":[136],"rich":[137],"into":[140],"model,":[143],"develop":[145],"embedding":[148],"(NEGNN)":[152],"framework":[153,169],"significant":[156],"improvements":[157],"in":[158],"performance.":[161],"The":[162],"NEGNN":[168],"investigate":[171],"in-depth":[172],"materials":[175],"be":[178],"applied":[179],"small":[181],"datasets":[182],"increased":[184],"accuracy.":[186]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}
