{"id":"https://openalex.org/W4399722449","doi":"https://doi.org/10.1088/2632-2153/ad594a","title":"Uncertainty quantification by direct propagation of shallow ensembles","display_name":"Uncertainty quantification by direct propagation of shallow ensembles","publication_year":2024,"publication_date":"2024-06-17","ids":{"openalex":"https://openalex.org/W4399722449","doi":"https://doi.org/10.1088/2632-2153/ad594a"},"language":"en","primary_location":{"id":"doi:10.1088/2632-2153/ad594a","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ad594a","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/ad594a/pdf","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://iopscience.iop.org/article/10.1088/2632-2153/ad594a/pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5078131046","display_name":"Matthias Kellner","orcid":"https://orcid.org/0009-0008-3849-7813"},"institutions":[{"id":"https://openalex.org/I4210094839","display_name":"Instituto de Ciencia de Materiales de Sevilla","ror":"https://ror.org/00rafd796","country_code":"ES","type":"facility","lineage":["https://openalex.org/I134820265","https://openalex.org/I4210094839","https://openalex.org/I79238269"]},{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH","ES"],"is_corresponding":false,"raw_author_name":"Matthias Kellner","raw_affiliation_strings":["Institute of Materials Science, EPFL, MXG 338 (B\u00e2timent MXG), Station 12, Lausanne, 1015, SWITZERLAND"],"raw_orcid":"https://orcid.org/0009-0008-3849-7813","affiliations":[{"raw_affiliation_string":"Institute of Materials Science, EPFL, MXG 338 (B\u00e2timent MXG), Station 12, Lausanne, 1015, SWITZERLAND","institution_ids":["https://openalex.org/I5124864","https://openalex.org/I4210094839"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5021241296","display_name":"Michele Ceriotti","orcid":null},"institutions":[{"id":"https://openalex.org/I4210094839","display_name":"Instituto de Ciencia de Materiales de Sevilla","ror":"https://ror.org/00rafd796","country_code":"ES","type":"facility","lineage":["https://openalex.org/I134820265","https://openalex.org/I4210094839","https://openalex.org/I79238269"]},{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH","ES"],"is_corresponding":true,"raw_author_name":"Michele Ceriotti","raw_affiliation_strings":["Institute of Materials Science, EPFL, MXG 338 (B\u00e2timent MXG), Station 12, Lausanne, 1015, SWITZERLAND"],"raw_orcid":"https://orcid.org/0000-0003-2571-2832","affiliations":[{"raw_affiliation_string":"Institute of Materials Science, EPFL, MXG 338 (B\u00e2timent MXG), Station 12, Lausanne, 1015, SWITZERLAND","institution_ids":["https://openalex.org/I5124864","https://openalex.org/I4210094839"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5021241296"],"corresponding_institution_ids":["https://openalex.org/I4210094839","https://openalex.org/I5124864"],"apc_list":{"value":1600,"currency":"GBP","value_usd":1962},"apc_paid":{"value":1600,"currency":"GBP","value_usd":1962},"fwci":3.0589,"has_fulltext":false,"cited_by_count":27,"citation_normalized_percentile":{"value":0.94983148,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"5","issue":"3","first_page":"035006","last_page":"035006"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":1.0,"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":1.0,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.993399977684021,"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/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9721999764442444,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7908467054367065},{"id":"https://openalex.org/keywords/propagation-of-uncertainty","display_name":"Propagation of uncertainty","score":0.7565466165542603},{"id":"https://openalex.org/keywords/uncertainty-quantification","display_name":"Uncertainty quantification","score":0.6753310561180115},{"id":"https://openalex.org/keywords/trustworthiness","display_name":"Trustworthiness","score":0.5842368602752686},{"id":"https://openalex.org/keywords/overhead","display_name":"Overhead (engineering)","score":0.5229383707046509},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.5111604332923889},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4670480787754059},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3682645857334137},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.34119120240211487},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.32146167755126953},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.09246349334716797}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7908467054367065},{"id":"https://openalex.org/C123614077","wikidata":"https://www.wikidata.org/wiki/Q1364905","display_name":"Propagation of uncertainty","level":2,"score":0.7565466165542603},{"id":"https://openalex.org/C32230216","wikidata":"https://www.wikidata.org/wiki/Q7882499","display_name":"Uncertainty quantification","level":2,"score":0.6753310561180115},{"id":"https://openalex.org/C153701036","wikidata":"https://www.wikidata.org/wiki/Q659974","display_name":"Trustworthiness","level":2,"score":0.5842368602752686},{"id":"https://openalex.org/C2779960059","wikidata":"https://www.wikidata.org/wiki/Q7113681","display_name":"Overhead (engineering)","level":2,"score":0.5229383707046509},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.5111604332923889},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4670480787754059},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3682645857334137},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.34119120240211487},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.32146167755126953},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.09246349334716797},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C38652104","wikidata":"https://www.wikidata.org/wiki/Q3510521","display_name":"Computer security","level":1,"score":0.0},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1088/2632-2153/ad594a","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ad594a","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/ad594a/pdf","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:4e656273ba71496489f5bc9f51addf6f","is_oa":true,"landing_page_url":"https://doaj.org/article/4e656273ba71496489f5bc9f51addf6f","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 035006 (2024)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1088/2632-2153/ad594a","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ad594a","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/ad594a/pdf","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/G8479742610","display_name":null,"funder_award_id":"200020_214879","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"}],"funders":[{"id":"https://openalex.org/F4320320924","display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung","ror":"https://ror.org/00yjd3n13"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4399722449.pdf"},"referenced_works_count":150,"referenced_works":["https://openalex.org/W327666844","https://openalex.org/W1522301498","https://openalex.org/W1560021816","https://openalex.org/W1615338691","https://openalex.org/W1719489212","https://openalex.org/W1976255336","https://openalex.org/W1981368803","https://openalex.org/W1992566637","https://openalex.org/W1993177346","https://openalex.org/W2008423326","https://openalex.org/W2016168218","https://openalex.org/W2023271753","https://openalex.org/W2024228246","https://openalex.org/W2025444507","https://openalex.org/W2025720061","https://openalex.org/W2029413789","https://openalex.org/W2045871351","https://openalex.org/W2047524879","https://openalex.org/W2049696832","https://openalex.org/W2049996223","https://openalex.org/W2064780160","https://openalex.org/W2080635178","https://openalex.org/W2083415705","https://openalex.org/W2086957099","https://openalex.org/W2092157292","https://openalex.org/W2104489082","https://openalex.org/W2111705896","https://openalex.org/W2117875087","https://openalex.org/W2130715829","https://openalex.org/W2143981217","https://openalex.org/W2147784945","https://openalex.org/W2151689585","https://openalex.org/W2158840489","https://openalex.org/W2541404351","https://openalex.org/W2547447472","https://openalex.org/W2605925159","https://openalex.org/W2626967530","https://openalex.org/W2775708988","https://openalex.org/W2785523195","https://openalex.org/W2785813126","https://openalex.org/W2808266363","https://openalex.org/W2810469995","https://openalex.org/W2886120629","https://openalex.org/W2892094491","https://openalex.org/W2900475422","https://openalex.org/W2900483837","https://openalex.org/W2902144981","https://openalex.org/W2923537029","https://openalex.org/W2943626891","https://openalex.org/W2959623824","https://openalex.org/W2963238274","https://openalex.org/W2990174420","https://openalex.org/W2992752586","https://openalex.org/W3003838176","https://openalex.org/W3012035124","https://openalex.org/W3012230641","https://openalex.org/W3014339631","https://openalex.org/W3014596384","https://openalex.org/W3030664746","https://openalex.org/W3049695724","https://openalex.org/W3097740127","https://openalex.org/W3100019193","https://openalex.org/W3101521627","https://openalex.org/W3102100346","https://openalex.org/W3102400420","https://openalex.org/W3110616649","https://openalex.org/W3119291344","https://openalex.org/W3119697748","https://openalex.org/W3120740533","https://openalex.org/W3128429991","https://openalex.org/W3128596184","https://openalex.org/W3130255721","https://openalex.org/W3132277775","https://openalex.org/W3134774296","https://openalex.org/W3164731060","https://openalex.org/W3181860256","https://openalex.org/W3191081593","https://openalex.org/W3193900064","https://openalex.org/W3201463170","https://openalex.org/W3209636498","https://openalex.org/W3216626280","https://openalex.org/W4206902561","https://openalex.org/W4213377513","https://openalex.org/W4213455561","https://openalex.org/W4221157442","https://openalex.org/W4226242928","https://openalex.org/W4283021369","https://openalex.org/W4283220169","https://openalex.org/W4283826936","https://openalex.org/W4288336059","https://openalex.org/W4288346571","https://openalex.org/W4295309337","https://openalex.org/W4297999440","https://openalex.org/W4307312950","https://openalex.org/W4308697345","https://openalex.org/W4310335776","https://openalex.org/W4310633502","https://openalex.org/W4311647946","https://openalex.org/W4318952097","https://openalex.org/W4319074048","https://openalex.org/W4321231426","https://openalex.org/W4323319736","https://openalex.org/W4362522009","https://openalex.org/W4367174359","https://openalex.org/W4377115507","https://openalex.org/W4377221266","https://openalex.org/W4380551896","https://openalex.org/W4386346312","https://openalex.org/W4386437565","https://openalex.org/W4386837007","https://openalex.org/W4387013014","https://openalex.org/W4387803785","https://openalex.org/W4388485303","https://openalex.org/W4388562425","https://openalex.org/W4388697929","https://openalex.org/W4389501155","https://openalex.org/W4389831747","https://openalex.org/W4390034061","https://openalex.org/W4391540646","https://openalex.org/W4401032868","https://openalex.org/W4402883542","https://openalex.org/W4403426003","https://openalex.org/W6611268736","https://openalex.org/W6631190155","https://openalex.org/W6633582725","https://openalex.org/W6637715361","https://openalex.org/W6645635174","https://openalex.org/W6662625356","https://openalex.org/W6670662067","https://openalex.org/W6685770939","https://openalex.org/W6730042731","https://openalex.org/W6739651123","https://openalex.org/W6747620207","https://openalex.org/W6751840208","https://openalex.org/W6753254651","https://openalex.org/W6763388050","https://openalex.org/W6767282703","https://openalex.org/W6768698167","https://openalex.org/W6785144234","https://openalex.org/W6802004894","https://openalex.org/W6810059299","https://openalex.org/W6838781806","https://openalex.org/W6846543183","https://openalex.org/W6850459862","https://openalex.org/W6851746580","https://openalex.org/W6851917285","https://openalex.org/W6853013271","https://openalex.org/W6856183993","https://openalex.org/W6856212649","https://openalex.org/W6856456990"],"related_works":["https://openalex.org/W3196464345","https://openalex.org/W1983007452","https://openalex.org/W2417835091","https://openalex.org/W3119747810","https://openalex.org/W2517755966","https://openalex.org/W3198803053","https://openalex.org/W1463619200","https://openalex.org/W2078622645","https://openalex.org/W2090315216","https://openalex.org/W1991803138"],"abstract_inverted_index":{"Abstract":[0],"Statistical":[1],"learning":[2,165],"algorithms":[3,65],"provide":[4],"a":[5,19,125,138,177],"generally-applicable":[6],"framework":[7],"to":[8,40,45,72,100,159],"sidestep":[9],"time-consuming":[10],"experiments,":[11],"or":[12,33,102],"accurate":[13],"physics-based":[14],"modeling,":[15],"but":[16,69],"they":[17],"introduce":[18],"further":[20,110],"source":[21],"of":[22,26,30,48,83,133,143,157,162,175,193],"error":[23],"on":[24,81,187],"top":[25,82],"the":[27,31,160,173,188,194],"intrinsic":[28],"limitations":[29],"experimental":[32],"theoretical":[34],"setup.":[35],"Uncertainty":[36],"estimation":[37],"is":[38,58],"essential":[39],"quantify":[41],"this":[42],"error,":[43],"and":[44,74,90,123,145,153,168],"make":[46],"application":[47],"data-centric":[49],"approaches":[50],"more":[51],"trustworthy.":[52],"To":[53],"ensure":[54],"that":[55,66,136,179],"uncertainty":[56,79,108,117],"quantification":[57,80,118],"used":[59],"widely,":[60],"one":[61],"should":[62,87,97],"aim":[63],"for":[64,150,166],"are":[67],"accurate,":[68],"also":[70],"easy":[71,99],"implement":[73],"apply.":[75],"In":[76],"particular,":[77],"including":[78],"an":[84,154],"existing":[85],"architecture":[86],"be":[88,98],"straightforward,":[89],"add":[91],"minimal":[92],"computational":[93],"overhead.":[94],"Furthermore,":[95],"it":[96],"manipulate":[101],"combine":[103],"multiple":[104],"machine-learning":[105],"predictions,":[106],"propagating":[107,181],"over":[109],"modeling":[111],"steps.":[112],"We":[113,147],"compare":[114],"several":[115],"well-established":[116],"frameworks":[119],"against":[120],"these":[121],"requirements,":[122],"propose":[124],"practical":[126],"approach,":[127],"which":[128],"we":[129],"dub":[130],"direct":[131],"propagation":[132],"shallow":[134],"ensembles,":[135],"provides":[137],"good":[139],"compromise":[140],"between":[141,190],"ease":[142],"use":[144],"accuracy.":[146],"present":[148],"benchmarks":[149],"generic":[151],"datasets,":[152],"in-depth":[155],"study":[156],"applications":[158],"field":[161],"atomistic":[163],"machine":[164],"chemistry":[167],"materials.":[169],"These":[170],"examples":[171],"underscore":[172],"importance":[174],"using":[176],"formulation":[178],"allows":[180],"errors":[182],"without":[183],"making":[184],"strong":[185],"assumptions":[186],"correlations":[189],"different":[191],"predictions":[192],"model.":[195]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":15},{"year":2024,"cited_by_count":8}],"updated_date":"2025-11-23T05:10:03.516525","created_date":"2025-10-10T00:00:00"}
