{"id":"https://openalex.org/W4402643767","doi":"https://doi.org/10.1007/978-3-031-72381-0_11","title":"Temporal Evaluation of\u00a0Uncertainty Quantification Under Distribution Shift","display_name":"Temporal Evaluation of\u00a0Uncertainty Quantification Under Distribution Shift","publication_year":2024,"publication_date":"2024-09-19","ids":{"openalex":"https://openalex.org/W4402643767","doi":"https://doi.org/10.1007/978-3-031-72381-0_11"},"language":"en","primary_location":{"id":"doi:10.1007/978-3-031-72381-0_11","is_oa":true,"landing_page_url":"https://doi.org/10.1007/978-3-031-72381-0_11","pdf_url":"https://link.springer.com/content/pdf/10.1007/978-3-031-72381-0_11.pdf","source":{"id":"https://openalex.org/S106296714","display_name":"Lecture notes in computer science","issn_l":"0302-9743","issn":["0302-9743","1611-3349"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"book series"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Lecture Notes in Computer Science","raw_type":"book-chapter"},"type":"book-chapter","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/978-3-031-72381-0_11.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5009879145","display_name":"Emma Svensson","orcid":"https://orcid.org/0000-0001-5598-0286"},"institutions":[{"id":"https://openalex.org/I121883995","display_name":"Johannes Kepler University of Linz","ror":"https://ror.org/052r2xn60","country_code":"AT","type":"education","lineage":["https://openalex.org/I121883995"]},{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["AT","SE"],"is_corresponding":true,"raw_author_name":"Emma Svensson","raw_affiliation_strings":["ELLIS Unit Linz, Institute for Machine Learning, Johannes Kepler University Linz, 4040, Linz, Austria","Molecular AI, Discovery Sciences, R&D, AstraZeneca Gothenburg, 431 83, M\u00f6lndal, Sweden"],"raw_orcid":"https://orcid.org/0000-0001-5598-0286","affiliations":[{"raw_affiliation_string":"ELLIS Unit Linz, Institute for Machine Learning, Johannes Kepler University Linz, 4040, Linz, Austria","institution_ids":["https://openalex.org/I121883995"]},{"raw_affiliation_string":"Molecular AI, Discovery Sciences, R&D, AstraZeneca Gothenburg, 431 83, M\u00f6lndal, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017601837","display_name":"Hannah Rosa Friesacher","orcid":"https://orcid.org/0000-0002-0047-0964"},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]},{"id":"https://openalex.org/I99464096","display_name":"KU Leuven","ror":"https://ror.org/05f950310","country_code":"BE","type":"education","lineage":["https://openalex.org/I99464096"]}],"countries":["BE","SE"],"is_corresponding":false,"raw_author_name":"Hannah Rosa Friesacher","raw_affiliation_strings":["ESAT-STADIUS, KU Leuven, 3000, Leuven, Belgium","Molecular AI, Discovery Sciences, R&D, AstraZeneca Gothenburg, 431 83, M\u00f6lndal, Sweden"],"raw_orcid":"https://orcid.org/0000-0002-0047-0964","affiliations":[{"raw_affiliation_string":"ESAT-STADIUS, KU Leuven, 3000, Leuven, Belgium","institution_ids":["https://openalex.org/I99464096"]},{"raw_affiliation_string":"Molecular AI, Discovery Sciences, R&D, AstraZeneca Gothenburg, 431 83, M\u00f6lndal, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025431904","display_name":"\u00c1d\u00e1m Arany","orcid":"https://orcid.org/0000-0002-4901-7650"},"institutions":[{"id":"https://openalex.org/I99464096","display_name":"KU Leuven","ror":"https://ror.org/05f950310","country_code":"BE","type":"education","lineage":["https://openalex.org/I99464096"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Adam Arany","raw_affiliation_strings":["ESAT-STADIUS, KU Leuven, 3000, Leuven, Belgium"],"raw_orcid":"https://orcid.org/0000-0002-4901-7650","affiliations":[{"raw_affiliation_string":"ESAT-STADIUS, KU Leuven, 3000, Leuven, Belgium","institution_ids":["https://openalex.org/I99464096"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088554828","display_name":"Lewis Mervin","orcid":"https://orcid.org/0000-0002-7271-0824"},"institutions":[{"id":"https://openalex.org/I105036370","display_name":"AstraZeneca (United Kingdom)","ror":"https://ror.org/04r9x1a08","country_code":"GB","type":"company","lineage":["https://openalex.org/I105036370"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Lewis Mervin","raw_affiliation_strings":["Molecular AI, Discovery Sciences, R&D, AstraZeneca Cambridge, Cambridge, CB2 0AA, UK"],"raw_orcid":"https://orcid.org/0000-0002-7271-0824","affiliations":[{"raw_affiliation_string":"Molecular AI, Discovery Sciences, R&D, AstraZeneca Cambridge, Cambridge, CB2 0AA, UK","institution_ids":["https://openalex.org/I105036370"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5076975589","display_name":"Ola Engkvist","orcid":"https://orcid.org/0000-0003-4970-6461"},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]},{"id":"https://openalex.org/I66862912","display_name":"Chalmers University of Technology","ror":"https://ror.org/040wg7k59","country_code":"SE","type":"education","lineage":["https://openalex.org/I66862912"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Ola Engkvist","raw_affiliation_strings":["Department of Computer Science and Engineering, Chalmers University of Technology, 412 96, Gothenburg, Sweden","Molecular AI, Discovery Sciences, R&D, AstraZeneca Gothenburg, 431 83, M\u00f6lndal, Sweden"],"raw_orcid":"https://orcid.org/0000-0003-4970-6461","affiliations":[{"raw_affiliation_string":"Department of Computer Science and Engineering, Chalmers University of Technology, 412 96, Gothenburg, Sweden","institution_ids":["https://openalex.org/I66862912"]},{"raw_affiliation_string":"Molecular AI, Discovery Sciences, R&D, AstraZeneca Gothenburg, 431 83, M\u00f6lndal, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5009879145"],"corresponding_institution_ids":["https://openalex.org/I121883995","https://openalex.org/I4210143795"],"apc_list":{"value":5000,"currency":"EUR","value_usd":5392},"apc_paid":{"value":5000,"currency":"EUR","value_usd":5392},"fwci":1.5104,"has_fulltext":true,"cited_by_count":1,"citation_normalized_percentile":{"value":0.84604317,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":97},"biblio":{"volume":null,"issue":null,"first_page":"132","last_page":"148"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10876","display_name":"Fault Detection and Control Systems","score":0.9961000084877014,"subfield":{"id":"https://openalex.org/subfields/2207","display_name":"Control and Systems Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10876","display_name":"Fault Detection and Control Systems","score":0.9961000084877014,"subfield":{"id":"https://openalex.org/subfields/2207","display_name":"Control and Systems Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11443","display_name":"Advanced Statistical Process Monitoring","score":0.9509000182151794,"subfield":{"id":"https://openalex.org/subfields/1804","display_name":"Statistics, Probability and Uncertainty"},"field":{"id":"https://openalex.org/fields/18","display_name":"Decision Sciences"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}},{"id":"https://openalex.org/T10928","display_name":"Probabilistic and Robust Engineering Design","score":0.9477999806404114,"subfield":{"id":"https://openalex.org/subfields/1804","display_name":"Statistics, Probability and Uncertainty"},"field":{"id":"https://openalex.org/fields/18","display_name":"Decision Sciences"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7985901832580566},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.34683698415756226}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7985901832580566},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.34683698415756226}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1007/978-3-031-72381-0_11","is_oa":true,"landing_page_url":"https://doi.org/10.1007/978-3-031-72381-0_11","pdf_url":"https://link.springer.com/content/pdf/10.1007/978-3-031-72381-0_11.pdf","source":{"id":"https://openalex.org/S106296714","display_name":"Lecture notes in computer science","issn_l":"0302-9743","issn":["0302-9743","1611-3349"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"book series"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Lecture Notes in Computer Science","raw_type":"book-chapter"},{"id":"pmh:oai:research.chalmers.se:543155","is_oa":true,"landing_page_url":"https://research.chalmers.se/en/publication/543155","pdf_url":"https://research.chalmers.se/publication/543155/file/543155_Fulltext.pdf","source":{"id":"https://openalex.org/S4306402469","display_name":"Chalmers Research (Chalmers University of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I66862912","host_organization_name":"Chalmers University of Technology","host_organization_lineage":["https://openalex.org/I66862912"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":""},{"id":"pmh:oai:lirias2repo.kuleuven.be:20.500.12942/756885","is_oa":true,"landing_page_url":"https://lirias.kuleuven.be/handle/20.500.12942/756885","pdf_url":null,"source":{"id":"https://openalex.org/S4306401954","display_name":"Lirias (KU Leuven)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I99464096","host_organization_name":"KU Leuven","host_organization_lineage":["https://openalex.org/I99464096"],"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":"1st International Workshop on AI in Drug Discovery (AIDD), SWITZERLAND, Lugano, 19 September 2024","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":{"id":"doi:10.1007/978-3-031-72381-0_11","is_oa":true,"landing_page_url":"https://doi.org/10.1007/978-3-031-72381-0_11","pdf_url":"https://link.springer.com/content/pdf/10.1007/978-3-031-72381-0_11.pdf","source":{"id":"https://openalex.org/S106296714","display_name":"Lecture notes in computer science","issn_l":"0302-9743","issn":["0302-9743","1611-3349"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"book series"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Lecture Notes in Computer Science","raw_type":"book-chapter"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G223242278","display_name":"Advanced machine learning for Innovative Drug Discovery","funder_award_id":"956832","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"}],"funders":[{"id":"https://openalex.org/F4320307770","display_name":"AstraZeneca","ror":"https://ror.org/04r9x1a08"},{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4402643767.pdf","grobid_xml":"https://content.openalex.org/works/W4402643767.grobid-xml"},"referenced_works_count":37,"referenced_works":["https://openalex.org/W1560021816","https://openalex.org/W1975147762","https://openalex.org/W2019678805","https://openalex.org/W2044834685","https://openalex.org/W2046862217","https://openalex.org/W2048611698","https://openalex.org/W2052226480","https://openalex.org/W2085890279","https://openalex.org/W2089578131","https://openalex.org/W2740946158","https://openalex.org/W2901476322","https://openalex.org/W2906627336","https://openalex.org/W2909063104","https://openalex.org/W2947216528","https://openalex.org/W2959623824","https://openalex.org/W2962730596","https://openalex.org/W2966357564","https://openalex.org/W2970971581","https://openalex.org/W2989902657","https://openalex.org/W3014339631","https://openalex.org/W3014596384","https://openalex.org/W3044724994","https://openalex.org/W3107587236","https://openalex.org/W3134774296","https://openalex.org/W3161252167","https://openalex.org/W3199470976","https://openalex.org/W4286508612","https://openalex.org/W4304823254","https://openalex.org/W4319074048","https://openalex.org/W4367320374","https://openalex.org/W4381308335","https://openalex.org/W4386256707","https://openalex.org/W4386932828","https://openalex.org/W4388488709","https://openalex.org/W4389915114","https://openalex.org/W6601204885","https://openalex.org/W6675354045"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W2358668433","https://openalex.org/W4396701345","https://openalex.org/W2376932109","https://openalex.org/W2001405890","https://openalex.org/W4396696052","https://openalex.org/W2382290278","https://openalex.org/W4395014643"],"abstract_inverted_index":{"Abstract":[0],"Uncertainty":[1],"quantification":[2,51,88,107],"is":[3],"emerging":[4],"as":[5,143],"a":[6,81],"critical":[7],"tool":[8],"in":[9,15,90,118,154],"high-stakes":[10,32],"decision-making":[11],"processes,":[12],"where":[13],"trust":[14],"automated":[16],"predictions":[17],"that":[18,60],"lack":[19,61],"accuracy":[20],"and":[21,26,108,132,135],"precision":[22],"can":[23],"be":[24],"time-consuming":[25],"costly.":[27],"In":[28,72],"drug":[29,42],"discovery,":[30],"such":[31],"decisions":[33],"are":[34],"based":[35],"on":[36,44],"modeling":[37],"the":[38,62,77,91,110,119,126,129,133,141,150,170],"properties":[39],"of":[40,86,93,112,121,128,137,159],"potential":[41],"compounds":[43],"biological":[45],"assays.":[46],"So":[47],"far,":[48],"existing":[49],"uncertainty":[50,87,106,139,152],"methods":[52],"have":[53],"primarily":[54],"been":[55],"evaluated":[56],"using":[57],"public":[58],"datasets":[59],"temporal":[63,84],"context":[64,92],"necessary":[65],"to":[66,105,156],"understand":[67],"their":[68],"performance":[69,131],"over":[70],"time.":[71],"this":[73],"work,":[74],"we":[75,147],"address":[76],"pressing":[78],"need":[79],"for":[80,177],"comprehensive,":[82],"large-scale":[83],"evaluation":[85],"methodologies":[89],"assay-based":[94],"molecular":[95],"property":[96],"prediction.":[97],"Our":[98],"novel":[99],"framework":[100],"benchmarks":[101],"three":[102],"ensemble-based":[103],"approaches":[104],"explores":[109],"effect":[111],"adding":[113],"lower-quality":[114],"data":[115],"during":[116],"training":[117],"form":[120],"censored":[122],"labels.":[123],"We":[124],"investigate":[125],"robustness":[127],"predictive":[130,138,151],"calibration":[134],"reliability":[136],"by":[140],"models":[142],"time":[144],"evolves.":[145],"Moreover,":[146],"explore":[148],"how":[149],"behaves":[153],"response":[155],"varying":[157],"degrees":[158],"distribution":[160],"shift.":[161],"By":[162],"doing":[163],"so,":[164],"our":[165],"analysis":[166],"not":[167],"only":[168],"advances":[169],"field":[171],"but":[172],"also":[173],"provides":[174],"practical":[175],"implications":[176],"real-world":[178],"pharmaceutical":[179],"applications.":[180]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-06-30T13:55:48.251075","created_date":"2025-10-10T00:00:00"}
