{"id":"https://openalex.org/W4386336928","doi":"https://doi.org/10.1016/j.procs.2023.08.184","title":"Self-Supervised Learning with Atom Replacement for Catalyst Energy Prediction by Graph Neural Networks","display_name":"Self-Supervised Learning with Atom Replacement for Catalyst Energy Prediction by Graph Neural Networks","publication_year":2023,"publication_date":"2023-01-01","ids":{"openalex":"https://openalex.org/W4386336928","doi":"https://doi.org/10.1016/j.procs.2023.08.184"},"language":"en","primary_location":{"id":"doi:10.1016/j.procs.2023.08.184","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.procs.2023.08.184","pdf_url":null,"source":{"id":"https://openalex.org/S120348307","display_name":"Procedia Computer Science","issn_l":"1877-0509","issn":["1877-0509"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Procedia Computer Science","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://doi.org/10.1016/j.procs.2023.08.184","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5039299164","display_name":"Yasufumi Sakai","orcid":"https://orcid.org/0000-0001-7135-9449"},"institutions":[{"id":"https://openalex.org/I2252096349","display_name":"Fujitsu (Japan)","ror":"https://ror.org/038e2g226","country_code":"JP","type":"company","lineage":["https://openalex.org/I2252096349"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Yasufumi Sakai","raw_affiliation_strings":["Fujitsu Limited, 4-1-1 Kamikodanaka, Nakahara-ku, Kawasaki, Kanagawa 211-8588, Japan"],"affiliations":[{"raw_affiliation_string":"Fujitsu Limited, 4-1-1 Kamikodanaka, Nakahara-ku, Kawasaki, Kanagawa 211-8588, Japan","institution_ids":["https://openalex.org/I2252096349"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025755721","display_name":"Dang Duy Thang","orcid":"https://orcid.org/0000-0003-1348-7252"},"institutions":[{"id":"https://openalex.org/I2252096349","display_name":"Fujitsu (Japan)","ror":"https://ror.org/038e2g226","country_code":"JP","type":"company","lineage":["https://openalex.org/I2252096349"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Thang Dang","raw_affiliation_strings":["Fujitsu Limited, 4-1-1 Kamikodanaka, Nakahara-ku, Kawasaki, Kanagawa 211-8588, Japan"],"affiliations":[{"raw_affiliation_string":"Fujitsu Limited, 4-1-1 Kamikodanaka, Nakahara-ku, Kawasaki, Kanagawa 211-8588, Japan","institution_ids":["https://openalex.org/I2252096349"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017399758","display_name":"Shigeki Fukuta","orcid":"https://orcid.org/0000-0002-7873-2012"},"institutions":[{"id":"https://openalex.org/I2252096349","display_name":"Fujitsu (Japan)","ror":"https://ror.org/038e2g226","country_code":"JP","type":"company","lineage":["https://openalex.org/I2252096349"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Shigeki Fukuta","raw_affiliation_strings":["Fujitsu Limited, 4-1-1 Kamikodanaka, Nakahara-ku, Kawasaki, Kanagawa 211-8588, Japan"],"affiliations":[{"raw_affiliation_string":"Fujitsu Limited, 4-1-1 Kamikodanaka, Nakahara-ku, Kawasaki, Kanagawa 211-8588, Japan","institution_ids":["https://openalex.org/I2252096349"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102314855","display_name":"Koichi Shirahata","orcid":null},"institutions":[{"id":"https://openalex.org/I2252096349","display_name":"Fujitsu (Japan)","ror":"https://ror.org/038e2g226","country_code":"JP","type":"company","lineage":["https://openalex.org/I2252096349"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Koichi Shirahata","raw_affiliation_strings":["Fujitsu Limited, 4-1-1 Kamikodanaka, Nakahara-ku, Kawasaki, Kanagawa 211-8588, Japan"],"affiliations":[{"raw_affiliation_string":"Fujitsu Limited, 4-1-1 Kamikodanaka, Nakahara-ku, Kawasaki, Kanagawa 211-8588, Japan","institution_ids":["https://openalex.org/I2252096349"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054366146","display_name":"Atsushi Ishikawa","orcid":"https://orcid.org/0000-0001-6908-831X"},"institutions":[{"id":"https://openalex.org/I114531698","display_name":"Tokyo Institute of Technology","ror":"https://ror.org/0112mx960","country_code":"JP","type":"education","lineage":["https://openalex.org/I114531698"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Atsushi Ishikawa","raw_affiliation_strings":["Tokyo Institute of Technology, 2-12-1 Ookayama,Meguro-ku, Tokyo 152-8550, Japan"],"affiliations":[{"raw_affiliation_string":"Tokyo Institute of Technology, 2-12-1 Ookayama,Meguro-ku, Tokyo 152-8550, Japan","institution_ids":["https://openalex.org/I114531698"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101005482","display_name":"Atsuki Inoue","orcid":null},"institutions":[{"id":"https://openalex.org/I65837984","display_name":"Kobe University","ror":"https://ror.org/03tgsfw79","country_code":"JP","type":"education","lineage":["https://openalex.org/I65837984"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Atsuki Inoue","raw_affiliation_strings":["Kobe University, 1-1 Rokkoudai, Nada-ku, Kobe, Hypgo 657-8501, Japan"],"affiliations":[{"raw_affiliation_string":"Kobe University, 1-1 Rokkoudai, Nada-ku, Kobe, Hypgo 657-8501, Japan","institution_ids":["https://openalex.org/I65837984"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052940529","display_name":"Hiroshi Kawaguchi","orcid":"https://orcid.org/0000-0001-8677-4733"},"institutions":[{"id":"https://openalex.org/I65837984","display_name":"Kobe University","ror":"https://ror.org/03tgsfw79","country_code":"JP","type":"education","lineage":["https://openalex.org/I65837984"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Hiroshi Kawaguchi","raw_affiliation_strings":["Kobe University, 1-1 Rokkoudai, Nada-ku, Kobe, Hypgo 657-8501, Japan"],"affiliations":[{"raw_affiliation_string":"Kobe University, 1-1 Rokkoudai, Nada-ku, Kobe, Hypgo 657-8501, Japan","institution_ids":["https://openalex.org/I65837984"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067326063","display_name":"\u00c1rni Bj\u00f6rn H\u00f6skuldsson","orcid":"https://orcid.org/0009-0006-3148-5591"},"institutions":[{"id":"https://openalex.org/I165368041","display_name":"University of Iceland","ror":"https://ror.org/01db6h964","country_code":"IS","type":"education","lineage":["https://openalex.org/I165368041"]}],"countries":["IS"],"is_corresponding":false,"raw_author_name":"\u00c1rni Bj\u00f6rn H\u00f6skuldsson","raw_affiliation_strings":["Atmonia ehf., \u00c1rleyni 8, 112 Reykjav\u00edk, Iceland","University of Iceland, VR-III, 107 Reykjav\u00edk, Iceland"],"affiliations":[{"raw_affiliation_string":"Atmonia ehf., \u00c1rleyni 8, 112 Reykjav\u00edk, Iceland","institution_ids":[]},{"raw_affiliation_string":"University of Iceland, VR-III, 107 Reykjav\u00edk, Iceland","institution_ids":["https://openalex.org/I165368041"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5024460223","display_name":"Egill Sk\u00falason","orcid":"https://orcid.org/0000-0002-0724-680X"},"institutions":[{"id":"https://openalex.org/I165368041","display_name":"University of Iceland","ror":"https://ror.org/01db6h964","country_code":"IS","type":"education","lineage":["https://openalex.org/I165368041"]}],"countries":["IS"],"is_corresponding":false,"raw_author_name":"Egill Sk\u00falason","raw_affiliation_strings":["Atmonia ehf., \u00c1rleyni 8, 112 Reykjav\u00edk, Iceland","University of Iceland, VR-III, 107 Reykjav\u00edk, Iceland"],"affiliations":[{"raw_affiliation_string":"Atmonia ehf., \u00c1rleyni 8, 112 Reykjav\u00edk, Iceland","institution_ids":[]},{"raw_affiliation_string":"University of Iceland, VR-III, 107 Reykjav\u00edk, Iceland","institution_ids":["https://openalex.org/I165368041"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5039299164"],"corresponding_institution_ids":["https://openalex.org/I2252096349"],"apc_list":null,"apc_paid":null,"fwci":0.4762,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.55545027,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":99},"biblio":{"volume":"222","issue":null,"first_page":"458","last_page":"467"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998000264167786,"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":0.9998000264167786,"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/T10078","display_name":"Advanced Photocatalysis Techniques","score":0.982200026512146,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10028","display_name":"Topic Modeling","score":0.9674999713897705,"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/computer-science","display_name":"Computer science","score":0.8231793642044067},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.5878016948699951},{"id":"https://openalex.org/keywords/atom","display_name":"Atom (system on chip)","score":0.5663295984268188},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.5610872507095337},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.44422924518585205},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.42738503217697144},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4094645380973816},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4042074680328369},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.2749958634376526},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.13446727395057678},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.1301446557044983},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.08455699682235718},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.08008003234863281}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.8231793642044067},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.5878016948699951},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.5663295984268188},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5610872507095337},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.44422924518585205},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.42738503217697144},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4094645380973816},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4042074680328369},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.2749958634376526},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.13446727395057678},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.1301446557044983},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.08455699682235718},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.08008003234863281},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1016/j.procs.2023.08.184","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.procs.2023.08.184","pdf_url":null,"source":{"id":"https://openalex.org/S120348307","display_name":"Procedia Computer Science","issn_l":"1877-0509","issn":["1877-0509"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Procedia Computer Science","raw_type":"journal-article"},{"id":"pmh:oai:t2r2.star.titech.ac.jp:50708150","is_oa":false,"landing_page_url":"http://t2r2.star.titech.ac.jp/cgi-bin/publicationinfo.cgi?q_publication_content_number=CTT100921002","pdf_url":null,"source":{"id":"https://openalex.org/S4377196385","display_name":"Tokyo Tech Research Repository (Tokyo Institute of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I114531698","host_organization_name":"Tokyo Institute of Technology","host_organization_lineage":["https://openalex.org/I114531698"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Journal Article"}],"best_oa_location":{"id":"doi:10.1016/j.procs.2023.08.184","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.procs.2023.08.184","pdf_url":null,"source":{"id":"https://openalex.org/S120348307","display_name":"Procedia Computer Science","issn_l":"1877-0509","issn":["1877-0509"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Procedia Computer Science","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.8799999952316284}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":25,"referenced_works":["https://openalex.org/W1974324776","https://openalex.org/W1981276685","https://openalex.org/W2069538140","https://openalex.org/W2187089797","https://openalex.org/W2758449232","https://openalex.org/W2766856748","https://openalex.org/W2896457183","https://openalex.org/W2997811423","https://openalex.org/W3093999435","https://openalex.org/W3126679164","https://openalex.org/W3130241399","https://openalex.org/W3169889433","https://openalex.org/W3188440052","https://openalex.org/W3213940558","https://openalex.org/W4283219501","https://openalex.org/W4287126984","https://openalex.org/W4297779807","https://openalex.org/W6755207826","https://openalex.org/W6771917389","https://openalex.org/W6772452955","https://openalex.org/W6784601992","https://openalex.org/W6802320626","https://openalex.org/W6805087021","https://openalex.org/W6839051210","https://openalex.org/W6840001741"],"related_works":["https://openalex.org/W2043818199","https://openalex.org/W3208296585","https://openalex.org/W2188254326","https://openalex.org/W2508246016","https://openalex.org/W2328803374","https://openalex.org/W2391251536","https://openalex.org/W2791710039","https://openalex.org/W2085104695","https://openalex.org/W2362198218","https://openalex.org/W2019521278"],"abstract_inverted_index":{"Recently,":[0],"material":[1,5,191],"search":[2],"utilizing":[3],"the":[4,31,38,62,79,83,102,126,153,171,189,196,209,225,236,243,253,260,269,280,284,296],"informatics":[6],"(MI)":[7],"technique":[8],"is":[9,35,52,59,74,86,108,129,146],"considered":[10],"to":[11,16,27,100,110,151,170,194],"be":[12],"an":[13],"efficient":[14],"approach":[15],"discovering":[17],"new":[18],"materials.":[19],"Energy":[20],"or":[21,230],"environment-related":[22],"materials":[23,34,45],"are":[24,205,214,246],"deeply":[25],"related":[26],"chemical":[28],"reactions,":[29],"and":[30,46,207,264,274],"reactivity":[32],"of":[33,44,82,115,125,165,200,255,289,295],"determined":[36],"by":[37,55,184,242,248,279],"electronic":[39,50],"energy":[40,51,95,103,144,155,197,270,291],"(or":[41],"internal":[42],"energy)":[43],"reactant":[47],"systems.":[48],"The":[49,276],"often":[53],"calculated":[54],"first-principles":[56],"calculation":[57,85],"which":[58],"based":[60],"on":[61,259],"Schr\u00f6dinger":[63],"equation.":[64],"Among":[65],"them,":[66],"a":[67,112,122,162,180],"method":[68,183,258],"called":[69],"density":[70],"functional":[71],"theory":[72],"(DFT)":[73],"widely":[75],"used":[76],"nowadays.":[77],"Since":[78],"computational":[80],"cost":[81],"DFT":[84,127,143],"relatively":[87],"high,":[88],"many":[89],"graph":[90],"neural":[91],"networks":[92],"(GNNs)":[93],"for":[94,118,131,232],"prediction":[96,156,198,271],"have":[97,148,227],"been":[98,149,228],"proposed":[99,150,244,257,281],"obtain":[101,111],"values":[104],"quickly.":[105],"However,":[106],"it":[107],"difficult":[109],"large":[113,123],"amount":[114,124],"labeled":[116],"data":[117,128],"GNNs":[119,173,222,240,277],"training,":[120],"because":[121],"necessary":[130],"training.":[132,174],"Although":[133],"self-supervised":[134],"learning":[135],"(SSL)":[136],"methods":[137,160],"using":[138,268],"unlabeled":[139,212],"data,":[140],"i.e.,":[141],"no":[142],"information":[145],"needed,":[147],"improve":[152,195],"GNNs\u2019":[154],"accuracy,":[157],"existing":[158,219,297],"SSL":[159,182,245,282,299],"use":[161],"non-existent":[163],"atom":[164],"\u201cmask\u201d;":[166],"this":[167,176],"may":[168],"lead":[169],"inefficient":[172],"In":[175],"work,":[177],"we":[178],"propose":[179],"mask-less":[181],"replacing":[185],"some":[186],"atoms":[187,210,226,234],"in":[188,211,300],"target":[190,203],"systems,":[192],"aiming":[193],"accuracy":[199],"GNNs.":[201],"Our":[202],"systems":[204],"catalysts,":[206],"here":[208],"catalysts":[213],"replaced":[215,229],"with":[216],"other":[217],"actual":[218],"atoms.":[220],"Then,":[221],"predict":[223],"whether":[224],"not":[231],"all":[233,301],"composing":[235],"material.":[237],"After":[238],"that,":[239],"pre-trained":[241,278],"fine-tuned":[247],"downstream":[249],"tasks.":[250],"We":[251],"demonstrate":[252],"superiority":[254],"our":[256],"Open":[261],"Catalyst":[262,266],"dataset":[263,267],"Poisoned":[265],"GNNs,":[272],"CGCNN":[273],"PaiNN.":[275],"achieve":[283],"best":[285],"mean":[286],"absolute":[287],"error":[288],"predicted":[290],"rather":[292],"than":[293],"that":[294],"mask-based":[298],"experimental":[302],"conditions.":[303]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":3}],"updated_date":"2026-04-05T17:49:38.594831","created_date":"2025-10-10T00:00:00"}
