{"id":"https://openalex.org/W4387362112","doi":"https://doi.org/10.1021/acs.jcim.3c01509","title":"Swarm Smart Meta-Estimator for 2D/2D Heterostructure Design","display_name":"Swarm Smart Meta-Estimator for 2D/2D Heterostructure Design","publication_year":2023,"publication_date":"2023-10-05","ids":{"openalex":"https://openalex.org/W4387362112","doi":"https://doi.org/10.1021/acs.jcim.3c01509","pmid":"https://pubmed.ncbi.nlm.nih.gov/37796976"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c01509","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01509","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","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.3c01509","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5021084984","display_name":"Romain Botella","orcid":"https://orcid.org/0000-0003-1016-6349"},"institutions":[{"id":"https://openalex.org/I98381234","display_name":"University of Oulu","ror":"https://ror.org/03yj89h83","country_code":"FI","type":"education","lineage":["https://openalex.org/I98381234"]}],"countries":["FI"],"is_corresponding":true,"raw_author_name":"Romain Botella","raw_affiliation_strings":["Nano and Molecular Systems Research Unit, Faculty of Science, University of Oulu, FIN 90014 Oulu, Finland"],"raw_orcid":"https://orcid.org/0000-0003-1016-6349","affiliations":[{"raw_affiliation_string":"Nano and Molecular Systems Research Unit, Faculty of Science, University of Oulu, FIN 90014 Oulu, Finland","institution_ids":["https://openalex.org/I98381234"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082071020","display_name":"Andrey A. Kistanov","orcid":"https://orcid.org/0000-0001-6175-5296"},"institutions":[{"id":"https://openalex.org/I98381234","display_name":"University of Oulu","ror":"https://ror.org/03yj89h83","country_code":"FI","type":"education","lineage":["https://openalex.org/I98381234"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Andrey A. Kistanov","raw_affiliation_strings":["Nano and Molecular Systems Research Unit, Faculty of Science, University of Oulu, FIN 90014 Oulu, Finland"],"raw_orcid":"https://orcid.org/0000-0001-6175-5296","affiliations":[{"raw_affiliation_string":"Nano and Molecular Systems Research Unit, Faculty of Science, University of Oulu, FIN 90014 Oulu, Finland","institution_ids":["https://openalex.org/I98381234"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5080190437","display_name":"Wei Cao","orcid":"https://orcid.org/0000-0003-3139-1780"},"institutions":[{"id":"https://openalex.org/I98381234","display_name":"University of Oulu","ror":"https://ror.org/03yj89h83","country_code":"FI","type":"education","lineage":["https://openalex.org/I98381234"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Wei Cao","raw_affiliation_strings":["Nano and Molecular Systems Research Unit, Faculty of Science, University of Oulu, FIN 90014 Oulu, Finland"],"raw_orcid":"https://orcid.org/0000-0003-3139-1780","affiliations":[{"raw_affiliation_string":"Nano and Molecular Systems Research Unit, Faculty of Science, University of Oulu, FIN 90014 Oulu, Finland","institution_ids":["https://openalex.org/I98381234"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5021084984"],"corresponding_institution_ids":["https://openalex.org/I98381234"],"apc_list":null,"apc_paid":null,"fwci":0.994,"has_fulltext":true,"cited_by_count":6,"citation_normalized_percentile":{"value":0.81044774,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"63","issue":"20","first_page":"6212","last_page":"6223"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12676","display_name":"Machine Learning and ELM","score":0.9915000200271606,"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"}},"topics":[{"id":"https://openalex.org/T12676","display_name":"Machine Learning and ELM","score":0.9915000200271606,"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"}},{"id":"https://openalex.org/T11277","display_name":"Thermal properties of materials","score":0.9886999726295471,"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/T11637","display_name":"Advanced Semiconductor Detectors and Materials","score":0.9869999885559082,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/estimator","display_name":"Estimator","score":0.6480695009231567},{"id":"https://openalex.org/keywords/swarm-behaviour","display_name":"Swarm behaviour","score":0.6322661638259888},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5050721764564514},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.36790454387664795},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.34588271379470825},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2888667583465576},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.24434998631477356},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.23028609156608582}],"concepts":[{"id":"https://openalex.org/C185429906","wikidata":"https://www.wikidata.org/wiki/Q1130160","display_name":"Estimator","level":2,"score":0.6480695009231567},{"id":"https://openalex.org/C181335050","wikidata":"https://www.wikidata.org/wiki/Q14915018","display_name":"Swarm behaviour","level":2,"score":0.6322661638259888},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5050721764564514},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.36790454387664795},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.34588271379470825},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2888667583465576},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.24434998631477356},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.23028609156608582}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.3c01509","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01509","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:37796976","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37796976","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:10598791","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10598791","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10598791/pdf/ci3c01509.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:oulu.fi:nbnfi-fe20231026141434","is_oa":true,"landing_page_url":"http://urn.fi/urn:nbn:fi-fe20231026141434","pdf_url":null,"source":{"id":"https://openalex.org/S4306400284","display_name":"University of Oulu Repository (University of Oulu)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I98381234","host_organization_name":"University of Oulu","host_organization_lineage":["https://openalex.org/I98381234"],"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":"","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.3c01509","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01509","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":[{"display_name":"Industry, innovation and infrastructure","score":0.47999998927116394,"id":"https://metadata.un.org/sdg/9"}],"awards":[{"id":"https://openalex.org/G5781660771","display_name":"Cross-dimensional Activation of Two-Dimensional Semiconductors for Photocatalytic Heterojunctions","funder_award_id":"101002219","funder_id":"https://openalex.org/F4320338335","funder_display_name":"H2020 European Research Council"},{"id":"https://openalex.org/G6043833273","display_name":"Cross-dimensional Activation of Two-Dimensional Semiconductors for Photocatalytic Heterojunctions","funder_award_id":"101002219","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"}],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320338335","display_name":"H2020 European Research Council","ror":"https://ror.org/0472cxd90"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":77,"referenced_works":["https://openalex.org/W1964763238","https://openalex.org/W1981368803","https://openalex.org/W1982086087","https://openalex.org/W2006102096","https://openalex.org/W2010785223","https://openalex.org/W2011301426","https://openalex.org/W2013461555","https://openalex.org/W2021616851","https://openalex.org/W2083222334","https://openalex.org/W2086957099","https://openalex.org/W2096421416","https://openalex.org/W2118076987","https://openalex.org/W2146256920","https://openalex.org/W2156043887","https://openalex.org/W2168747298","https://openalex.org/W2183518540","https://openalex.org/W2334012917","https://openalex.org/W2342249984","https://openalex.org/W2577903472","https://openalex.org/W2753962198","https://openalex.org/W2786804736","https://openalex.org/W2789758093","https://openalex.org/W2790032250","https://openalex.org/W2796886775","https://openalex.org/W2803096310","https://openalex.org/W2806275814","https://openalex.org/W2884430236","https://openalex.org/W2886140443","https://openalex.org/W2898844932","https://openalex.org/W2952587573","https://openalex.org/W2953979427","https://openalex.org/W2997591727","https://openalex.org/W3011517822","https://openalex.org/W3035965352","https://openalex.org/W3083158009","https://openalex.org/W3084974337","https://openalex.org/W3097214437","https://openalex.org/W3098996042","https://openalex.org/W3099814056","https://openalex.org/W3099878876","https://openalex.org/W3100824689","https://openalex.org/W3103441541","https://openalex.org/W3105796585","https://openalex.org/W3108706432","https://openalex.org/W3117040612","https://openalex.org/W3123186136","https://openalex.org/W3135365123","https://openalex.org/W3141927472","https://openalex.org/W3142062188","https://openalex.org/W3144610622","https://openalex.org/W3153042705","https://openalex.org/W3153848229","https://openalex.org/W3158276968","https://openalex.org/W3165765249","https://openalex.org/W3169987391","https://openalex.org/W3171953335","https://openalex.org/W3183431146","https://openalex.org/W3183931249","https://openalex.org/W3191734237","https://openalex.org/W3195195262","https://openalex.org/W3198417928","https://openalex.org/W3200146086","https://openalex.org/W3201004060","https://openalex.org/W3204772417","https://openalex.org/W3215909459","https://openalex.org/W3215996734","https://openalex.org/W3216823304","https://openalex.org/W3216896057","https://openalex.org/W3217746689","https://openalex.org/W4200095828","https://openalex.org/W4200448354","https://openalex.org/W4206077720","https://openalex.org/W4214518750","https://openalex.org/W4220734384","https://openalex.org/W4220958315","https://openalex.org/W4223941697","https://openalex.org/W4280555259"],"related_works":["https://openalex.org/W2748952813","https://openalex.org/W4288714711","https://openalex.org/W3200708550","https://openalex.org/W2771637876","https://openalex.org/W2736680465","https://openalex.org/W4294093918","https://openalex.org/W4240853094","https://openalex.org/W2810496283","https://openalex.org/W2170656329","https://openalex.org/W3131977017"],"abstract_inverted_index":{"Two-dimensional":[0],"(2D)":[1],"semiconductors":[2,13],"are":[3,28,109,119],"central":[4],"to":[5,19,30,41,50,57,74,86,111,127,143,163],"many":[6,21],"scientific":[7,166],"fields.":[8],"The":[9],"combination":[10],"of":[11,34,54,90],"two":[12],"(heterostructure)":[14],"is":[15,39,68,84,137],"a":[16,65,82,94,138],"good":[17],"way":[18],"lift":[20],"technological":[22],"deadlocks.":[23],"Although":[24],"ab":[25],"initio":[26],"calculations":[27],"useful":[29],"study":[31],"physical":[32],"properties":[33],"these":[35],"composites,":[36],"their":[37],"application":[38],"limited":[40],"few":[42],"heterostructure":[43,62,91],"samples.":[44],"Herein,":[45],"we":[46],"use":[47],"machine":[48],"learning":[49],"predict":[51,87],"key":[52],"characteristics":[53],"2D":[55],"materials":[56,162],"select":[58],"relevant":[59],"candidates":[60],"for":[61],"building.":[63],"First,":[64],"label":[66,88],"space":[67],"created":[69],"with":[70,122],"engineered":[71],"labels":[72],"relating":[73],"atomic":[75],"charge":[76],"and":[77,140,150],"ion":[78],"spatial":[79],"distribution.":[80],"Then,":[81,115],"meta-estimator":[83],"designed":[85],"values":[89],"samples":[92],"having":[93],"defined":[95],"band":[96],"alignment":[97],"(descriptor).":[98],"To":[99],"this":[100],"end,":[101],"independently":[102],"trained":[103],"k-nearest":[104],"neighbors":[105],"(KNN)":[106],"regression":[107],"models":[108],"combined":[110],"boost":[112],"the":[113,123,130,158,165],"regression.":[114,131],"swarm":[116],"intelligence":[117],"principles":[118],"used,":[120],"along":[121],"boosted":[124],"estimator's":[125],"results,":[126],"further":[128],"refine":[129],"This":[132],"new":[133],"\"swarm":[134],"smart\"":[135],"algorithm":[136],"powerful":[139],"versatile":[141],"tool":[142],"select,":[144],"among":[145],"experimentally":[146],"existing,":[147],"computationally":[148],"studied,":[149],"not":[151],"yet":[152],"discovered":[153],"van":[154],"der":[155],"Waals":[156],"heterostructures,":[157],"most":[159],"likely":[160],"candidate":[161],"face":[164],"challenges":[167],"ahead.":[168]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1}],"updated_date":"2026-05-23T08:51:43.019350","created_date":"2025-10-10T00:00:00"}