{"id":"https://openalex.org/W4393946553","doi":"https://doi.org/10.1186/s13321-024-00824-1","title":"Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition","display_name":"Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition","publication_year":2024,"publication_date":"2024-04-04","ids":{"openalex":"https://openalex.org/W4393946553","doi":"https://doi.org/10.1186/s13321-024-00824-1","pmid":"https://pubmed.ncbi.nlm.nih.gov/38576047"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-024-00824-1","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-024-00824-1","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00824-1","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00824-1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5034905724","display_name":"Peter B. R. Hartog","orcid":"https://orcid.org/0000-0001-6406-6234"},"institutions":[{"id":"https://openalex.org/I3018134672","display_name":"Helmholtz Zentrum M\u00fcnchen","ror":"https://ror.org/00cfam450","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672"]},{"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":["DE","SE"],"is_corresponding":true,"raw_author_name":"Peter B. R. Hartog","raw_affiliation_strings":["Institute of Structural Biology, Helmholtz Munich, Munich, 85764, Germany. peter.hartog@astrazeneca.com","Molecular AI, Discovery Sciences, R &D, AstraZeneca, 431 83, M\u00f6lndal, Sweden. peter.hartog@astrazeneca.com","Molecular AI, Discovery Sciences, R &D, AstraZeneca, 431 83, M\u00f6lndal, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Structural Biology, Helmholtz Munich, Munich, 85764, Germany. peter.hartog@astrazeneca.com","institution_ids":["https://openalex.org/I3018134672"]},{"raw_affiliation_string":"Molecular AI, Discovery Sciences, R &D, AstraZeneca, 431 83, M\u00f6lndal, Sweden. peter.hartog@astrazeneca.com","institution_ids":["https://openalex.org/I4210143795"]},{"raw_affiliation_string":"Molecular AI, Discovery Sciences, R &D, AstraZeneca, 431 83, M\u00f6lndal, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052259122","display_name":"Fabian Kr\u00fcger","orcid":"https://orcid.org/0000-0002-5112-9037"},"institutions":[{"id":"https://openalex.org/I3018134672","display_name":"Helmholtz Zentrum M\u00fcnchen","ror":"https://ror.org/00cfam450","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Fabian Kr\u00fcger","raw_affiliation_strings":["Institute of Structural Biology, Helmholtz Munich, Munich, 85764, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Structural Biology, Helmholtz Munich, Munich, 85764, Germany","institution_ids":["https://openalex.org/I3018134672"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006219866","display_name":"Samuel Genheden","orcid":"https://orcid.org/0000-0002-7624-7363"},"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"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Samuel Genheden","raw_affiliation_strings":["Molecular AI, Discovery Sciences, R &D, AstraZeneca, 431 83, M\u00f6lndal, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular AI, Discovery Sciences, R &D, AstraZeneca, 431 83, M\u00f6lndal, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5067679577","display_name":"Igor V. Tetko","orcid":"https://orcid.org/0000-0002-6855-0012"},"institutions":[{"id":"https://openalex.org/I3018134672","display_name":"Helmholtz Zentrum M\u00fcnchen","ror":"https://ror.org/00cfam450","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Igor V. Tetko","raw_affiliation_strings":["Institute of Structural Biology, Helmholtz Munich, Munich, 85764, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Structural Biology, Helmholtz Munich, Munich, 85764, Germany","institution_ids":["https://openalex.org/I3018134672"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5034905724"],"corresponding_institution_ids":["https://openalex.org/I3018134672","https://openalex.org/I4210143795"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":1.7379,"has_fulltext":true,"cited_by_count":17,"citation_normalized_percentile":{"value":0.87645568,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"16","issue":"1","first_page":"39","last_page":"39"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9987999796867371,"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":0.9987999796867371,"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/T12026","display_name":"Explainable Artificial Intelligence (XAI)","score":0.9969000220298767,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9966999888420105,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7831624746322632},{"id":"https://openalex.org/keywords/intuition","display_name":"Intuition","score":0.725180983543396},{"id":"https://openalex.org/keywords/inference","display_name":"Inference","score":0.6104936003684998},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5576839447021484},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5522046089172363},{"id":"https://openalex.org/keywords/robustness","display_name":"Robustness (evolution)","score":0.512087345123291},{"id":"https://openalex.org/keywords/variance","display_name":"Variance (accounting)","score":0.43910956382751465},{"id":"https://openalex.org/keywords/natural-language-processing","display_name":"Natural language processing","score":0.3615095913410187},{"id":"https://openalex.org/keywords/psychology","display_name":"Psychology","score":0.10452717542648315},{"id":"https://openalex.org/keywords/cognitive-science","display_name":"Cognitive science","score":0.08324474096298218}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7831624746322632},{"id":"https://openalex.org/C132010649","wikidata":"https://www.wikidata.org/wiki/Q189222","display_name":"Intuition","level":2,"score":0.725180983543396},{"id":"https://openalex.org/C2776214188","wikidata":"https://www.wikidata.org/wiki/Q408386","display_name":"Inference","level":2,"score":0.6104936003684998},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5576839447021484},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5522046089172363},{"id":"https://openalex.org/C63479239","wikidata":"https://www.wikidata.org/wiki/Q7353546","display_name":"Robustness (evolution)","level":3,"score":0.512087345123291},{"id":"https://openalex.org/C196083921","wikidata":"https://www.wikidata.org/wiki/Q7915758","display_name":"Variance (accounting)","level":2,"score":0.43910956382751465},{"id":"https://openalex.org/C204321447","wikidata":"https://www.wikidata.org/wiki/Q30642","display_name":"Natural language processing","level":1,"score":0.3615095913410187},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.10452717542648315},{"id":"https://openalex.org/C188147891","wikidata":"https://www.wikidata.org/wiki/Q147638","display_name":"Cognitive science","level":1,"score":0.08324474096298218},{"id":"https://openalex.org/C144133560","wikidata":"https://www.wikidata.org/wiki/Q4830453","display_name":"Business","level":0,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C121955636","wikidata":"https://www.wikidata.org/wiki/Q4116214","display_name":"Accounting","level":1,"score":0.0}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1186/s13321-024-00824-1","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-024-00824-1","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00824-1","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},{"id":"pmid:38576047","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38576047","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 cheminformatics","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:10993590","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10993590","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10993590/pdf/13321_2024_Article_824.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 Cheminform","raw_type":"Text"},{"id":"pmh:oai:push-zb.helmholtz-munich.de:70430","is_oa":true,"landing_page_url":"https://push-zb.helmholtz-munich.de/frontdoor.php?source_opus=70430","pdf_url":"https://push-zb.helmholtz-munich.de/deliver.php?id=40652","source":{"id":"https://openalex.org/S7407055352","display_name":"PuSH - Publication Server of Helmholtz Zentrum M\u00fcnchen","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"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. Cheminformatics 16:39 (2024)","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:doaj.org/article:43fa43e4986f442aac4b60eb86525143","is_oa":true,"landing_page_url":"https://doaj.org/article/43fa43e4986f442aac4b60eb86525143","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-20 (2024)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1186/s13321-024-00824-1","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-024-00824-1","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-024-00824-1","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/4","display_name":"Quality Education","score":0.5799999833106995}],"awards":[{"id":"https://openalex.org/G142161106","display_name":"Advanced machine learning for Innovative Drug Discovery","funder_award_id":"956832","funder_id":"https://openalex.org/F4320338337","funder_display_name":"H2020 Marie Sk\u0142odowska-Curie Actions"},{"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"},{"id":"https://openalex.org/G7955706205","display_name":null,"funder_award_id":"Horizon 2020","funder_id":"https://openalex.org/F4320338337","funder_display_name":"H2020 Marie Sk\u0142odowska-Curie Actions"}],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320338337","display_name":"H2020 Marie Sk\u0142odowska-Curie Actions","ror":null}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4393946553.pdf"},"referenced_works_count":38,"referenced_works":["https://openalex.org/W1975147762","https://openalex.org/W1977340881","https://openalex.org/W1982547422","https://openalex.org/W2052226480","https://openalex.org/W2054203041","https://openalex.org/W2070955875","https://openalex.org/W2140321362","https://openalex.org/W2155478691","https://openalex.org/W2156969789","https://openalex.org/W2282821441","https://openalex.org/W2295107390","https://openalex.org/W2612690371","https://openalex.org/W2887976372","https://openalex.org/W2900090807","https://openalex.org/W2909063104","https://openalex.org/W2962858109","https://openalex.org/W2963620441","https://openalex.org/W2970120757","https://openalex.org/W2979200397","https://openalex.org/W2990138404","https://openalex.org/W3003257820","https://openalex.org/W3005353977","https://openalex.org/W3030978062","https://openalex.org/W3034999214","https://openalex.org/W3087318293","https://openalex.org/W3103145119","https://openalex.org/W3131457744","https://openalex.org/W3146384714","https://openalex.org/W3171209108","https://openalex.org/W3177112880","https://openalex.org/W4226094768","https://openalex.org/W4320525814","https://openalex.org/W4362503491","https://openalex.org/W4366262984","https://openalex.org/W4378715362","https://openalex.org/W6636364444","https://openalex.org/W6702248584","https://openalex.org/W6912515347"],"related_works":["https://openalex.org/W2364252372","https://openalex.org/W4234066492","https://openalex.org/W1998063895","https://openalex.org/W1967044713","https://openalex.org/W2133470120","https://openalex.org/W1994286895","https://openalex.org/W2747625183","https://openalex.org/W2080622457","https://openalex.org/W1970592395","https://openalex.org/W2378393413"],"abstract_inverted_index":{"Stakeholders":[0],"of":[1,20,35,50,61,75,88,154,224,235],"machine":[2],"learning":[3,30],"models":[4,96,204],"desire":[5],"explainable":[6],"artificial":[7],"intelligence":[8],"(XAI)":[9],"to":[10,44,144,167,175,213,228],"produce":[11],"human-understandable":[12],"and":[13,92,108,148,158,200],"consistent":[14],"interpretations.":[15],"In":[16,54,183],"computational":[17,76],"toxicity,":[18],"augmentation":[19,67,209,227],"text-based":[21,103],"molecular":[22,36,104,240],"representations":[23,37,49,87,105],"has":[24,210],"been":[25,211],"used":[26,41,212,230],"successfully":[27],"for":[28,68,85,205],"transfer":[29],"on":[31],"downstream":[32],"tasks.":[33],"Augmentations":[34],"can":[38],"also":[39],"be":[40,229],"at":[42],"inference":[43],"compare":[45],"differences":[46,82],"between":[47,83,123],"multiple":[48],"the":[51,59,73,89,140,222,236],"same":[52,90],"ground-truth.":[53],"this":[55,107,184],"study,":[56],"we":[57,118,138,186],"investigate":[58,139,188],"robustness":[60],"eight":[62],"XAI":[63,130,189],"methods":[64,170],"using":[65,171,197],"test-time":[66,191,226],"a":[69,120,172],"molecular-representation":[70],"model":[71,215],"in":[72,106],"field":[74,223],"toxicity":[77],"prediction.":[78],"We":[79,100,162],"report":[80],"significant":[81],"explanations":[84],"different":[86],"ground-truth,":[91],"show":[93],"that":[94,102],"randomized":[95],"have":[97],"similar":[98,150,173],"variance.":[99],"hypothesize":[101],"past":[109],"research":[110,166,185],"reflect":[111],"tokenization":[112],"more":[113],"than":[114,126,134],"learned":[115,135],"parameters.":[116,136],"Furthermore,":[117],"see":[119],"greater":[121],"variance":[122],"in-domain":[124],"predictions":[125],"out-of-domain":[127],"predictions,":[128],"indicating":[129],"measures":[131],"something":[132],"other":[133],"Finally,":[137],"relative":[141],"importance":[142,151],"given":[143,152],"expert-derived":[145],"structural":[146],"alerts":[147],"find":[149],"irregardless":[153],"applicability":[155],"domain,":[156],"randomization":[157],"varying":[159],"training":[160],"procedures.":[161],"therefore":[163],"caution":[164],"future":[165],"validate":[168],"their":[169],"comparison":[174],"human":[176],"intuition":[177],"without":[178],"further":[179],"investigation.":[180],"SCIENTIFIC":[181],"CONTRIBUTION:":[182],"critically":[187],"through":[190],"augmentation,":[192],"contrasting":[193],"previous":[194],"assumptions":[195],"about":[196],"expert":[198],"validation":[199],"showing":[201],"inconsistencies":[202],"within":[203,238],"identical":[206],"representations.":[207],"SMILES":[208],"increase":[214],"accuracy,":[216],"but":[217],"was":[218],"here":[219],"adapted":[220],"from":[221],"image":[225],"as":[231],"an":[232],"independent":[233],"indication":[234],"consistency":[237],"SMILES-based":[239],"representation":[241],"models.":[242]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":6}],"updated_date":"2026-06-30T13:55:48.251075","created_date":"2025-10-10T00:00:00"}