{"id":"https://openalex.org/W4387430201","doi":"https://doi.org/10.1007/978-3-031-45275-8_19","title":"Extrapolation is Not the Same as Interpolation","display_name":"Extrapolation is Not the Same as Interpolation","publication_year":2023,"publication_date":"2023-01-01","ids":{"openalex":"https://openalex.org/W4387430201","doi":"https://doi.org/10.1007/978-3-031-45275-8_19"},"language":"en","primary_location":{"id":"doi:10.1007/978-3-031-45275-8_19","is_oa":true,"landing_page_url":"https://doi.org/10.1007/978-3-031-45275-8_19","pdf_url":"https://link.springer.com/content/pdf/10.1007/978-3-031-45275-8_19.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/10.1007/978-3-031-45275-8_19.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5103854502","display_name":"Yuxuan Wang","orcid":"https://orcid.org/0000-0001-8269-3354"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Yuxuan Wang","raw_affiliation_strings":["Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge, CB3 0AS, UK"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge, CB3 0AS, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5020822487","display_name":"Ross D. King","orcid":"https://orcid.org/0000-0001-7208-4387"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]},{"id":"https://openalex.org/I4210128584","display_name":"The Alan Turing Institute","ror":"https://ror.org/035dkdb55","country_code":"GB","type":"facility","lineage":["https://openalex.org/I4210128584"]},{"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":["GB","SE"],"is_corresponding":false,"raw_author_name":"Ross D. King","raw_affiliation_strings":["Alan Turing Institute, London, UK","Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge, CB3 0AS, UK","Department of Computer Science and Engineering, Chalmers University, Gothenburg, Sweden"],"affiliations":[{"raw_affiliation_string":"Alan Turing Institute, London, UK","institution_ids":["https://openalex.org/I4210128584"]},{"raw_affiliation_string":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge, CB3 0AS, UK","institution_ids":["https://openalex.org/I241749"]},{"raw_affiliation_string":"Department of Computer Science and Engineering, Chalmers University, Gothenburg, Sweden","institution_ids":["https://openalex.org/I66862912"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5103854502"],"corresponding_institution_ids":["https://openalex.org/I241749"],"apc_list":{"value":5000,"currency":"EUR","value_usd":5392},"apc_paid":{"value":5000,"currency":"EUR","value_usd":5392},"fwci":4.9427,"has_fulltext":true,"cited_by_count":5,"citation_normalized_percentile":{"value":0.95417991,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":97},"biblio":{"volume":null,"issue":null,"first_page":"277","last_page":"292"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9975000023841858,"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/T12535","display_name":"Machine Learning and Data Classification","score":0.9855999946594238,"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/extrapolation","display_name":"Extrapolation","score":0.9057004451751709},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6666930317878723},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.6334862112998962},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.6319159865379333},{"id":"https://openalex.org/keywords/univariate","display_name":"Univariate","score":0.5960729122161865},{"id":"https://openalex.org/keywords/pairwise-comparison","display_name":"Pairwise comparison","score":0.5892411470413208},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5830255150794983},{"id":"https://openalex.org/keywords/interpolation","display_name":"Interpolation (computer graphics)","score":0.5068216919898987},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.48525357246398926},{"id":"https://openalex.org/keywords/bivariate-data","display_name":"Bivariate data","score":0.4318326711654663},{"id":"https://openalex.org/keywords/regression","display_name":"Regression","score":0.4303811192512512},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4169301986694336},{"id":"https://openalex.org/keywords/bivariate-analysis","display_name":"Bivariate analysis","score":0.3404563069343567},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.33967769145965576},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.22829106450080872},{"id":"https://openalex.org/keywords/multivariate-statistics","display_name":"Multivariate statistics","score":0.22184878587722778},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.17053967714309692}],"concepts":[{"id":"https://openalex.org/C132459708","wikidata":"https://www.wikidata.org/wiki/Q744069","display_name":"Extrapolation","level":2,"score":0.9057004451751709},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6666930317878723},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.6334862112998962},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.6319159865379333},{"id":"https://openalex.org/C199163554","wikidata":"https://www.wikidata.org/wiki/Q1681619","display_name":"Univariate","level":3,"score":0.5960729122161865},{"id":"https://openalex.org/C184898388","wikidata":"https://www.wikidata.org/wiki/Q1435712","display_name":"Pairwise comparison","level":2,"score":0.5892411470413208},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5830255150794983},{"id":"https://openalex.org/C137800194","wikidata":"https://www.wikidata.org/wiki/Q11713455","display_name":"Interpolation (computer graphics)","level":3,"score":0.5068216919898987},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.48525357246398926},{"id":"https://openalex.org/C148264743","wikidata":"https://www.wikidata.org/wiki/Q4919224","display_name":"Bivariate data","level":3,"score":0.4318326711654663},{"id":"https://openalex.org/C83546350","wikidata":"https://www.wikidata.org/wiki/Q1139051","display_name":"Regression","level":2,"score":0.4303811192512512},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4169301986694336},{"id":"https://openalex.org/C64341305","wikidata":"https://www.wikidata.org/wiki/Q4919225","display_name":"Bivariate analysis","level":2,"score":0.3404563069343567},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.33967769145965576},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.22829106450080872},{"id":"https://openalex.org/C161584116","wikidata":"https://www.wikidata.org/wiki/Q1952580","display_name":"Multivariate statistics","level":2,"score":0.22184878587722778},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.17053967714309692},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C104114177","wikidata":"https://www.wikidata.org/wiki/Q79782","display_name":"Motion (physics)","level":2,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1007/978-3-031-45275-8_19","is_oa":true,"landing_page_url":"https://doi.org/10.1007/978-3-031-45275-8_19","pdf_url":"https://link.springer.com/content/pdf/10.1007/978-3-031-45275-8_19.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:538101","is_oa":true,"landing_page_url":"https://research.chalmers.se/en/publication/538101","pdf_url":"https://research.chalmers.se/publication/538101/file/538101_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:www.repository.cam.ac.uk:1810/375137","is_oa":true,"landing_page_url":"https://www.repository.cam.ac.uk/handle/1810/375137","pdf_url":"https://www.repository.cam.ac.uk/bitstreams/49cb7657-79a3-4436-b60d-e36dc7dbe851/download","source":{"id":"https://openalex.org/S4306401777","display_name":"Apollo (University of Cambridge)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I241749","host_organization_name":"University of Cambridge","host_organization_lineage":["https://openalex.org/I241749"],"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":null,"raw_type":"Article"}],"best_oa_location":{"id":"doi:10.1007/978-3-031-45275-8_19","is_oa":true,"landing_page_url":"https://doi.org/10.1007/978-3-031-45275-8_19","pdf_url":"https://link.springer.com/content/pdf/10.1007/978-3-031-45275-8_19.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/G1223493200","display_name":null,"funder_award_id":"EP/N510129/1.","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G1309768829","display_name":null,"funder_award_id":"EP/N510129/1.","funder_id":"https://openalex.org/F4320313467","funder_display_name":"Alan Turing Institute"},{"id":"https://openalex.org/G1624854436","display_name":null,"funder_award_id":"EP/R022925/2","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G162920118","display_name":"AMBITION: AI-driven biomedical robotic automation for research continuity","funder_award_id":"EP/W004801/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G1633672591","display_name":null,"funder_award_id":"N510129","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G1934935867","display_name":null,"funder_award_id":"Engineering and Physical Sciences R","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G3481878861","display_name":null,"funder_award_id":"EP/S026347/","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G3855435662","display_name":null,"funder_award_id":"N510129","funder_id":"https://openalex.org/F4320313467","funder_display_name":"Alan Turing Institute"},{"id":"https://openalex.org/G4072067573","display_name":null,"funder_award_id":"EP/N510129/1","funder_id":"https://openalex.org/F4320313467","funder_display_name":"Alan Turing Institute"},{"id":"https://openalex.org/G444630160","display_name":null,"funder_award_id":"EP/N510129/","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G4500485203","display_name":"The Alan Turing Institute","funder_award_id":"EP/N510129/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G6794588096","display_name":null,"funder_award_id":"EP/W004801/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G777199097","display_name":null,"funder_award_id":"EPSRC grant EP/N510129/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G8484007685","display_name":"ACTION on cancer","funder_award_id":"EP/R022925/2","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G8593039737","display_name":"Unparameterised multi-modal data, high order signatures, and the mathematics of data science","funder_award_id":"EP/S026347/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320313467","display_name":"Alan Turing Institute","ror":"https://ror.org/035dkdb55"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4387430201.pdf"},"referenced_works_count":24,"referenced_works":["https://openalex.org/W2008840001","https://openalex.org/W2021630848","https://openalex.org/W2044834685","https://openalex.org/W2068696072","https://openalex.org/W2116528443","https://openalex.org/W2126255586","https://openalex.org/W2153975459","https://openalex.org/W2589279470","https://openalex.org/W2589746281","https://openalex.org/W2768921712","https://openalex.org/W2806547269","https://openalex.org/W2885048850","https://openalex.org/W2900090807","https://openalex.org/W2943969603","https://openalex.org/W2970591347","https://openalex.org/W2998428519","https://openalex.org/W3152939161","https://openalex.org/W3191081593","https://openalex.org/W3192386856","https://openalex.org/W3202165487","https://openalex.org/W3215633082","https://openalex.org/W4220766289","https://openalex.org/W4299447855","https://openalex.org/W6675354045"],"related_works":["https://openalex.org/W4232399475","https://openalex.org/W2474319518","https://openalex.org/W89977309","https://openalex.org/W1575790908","https://openalex.org/W3122841410","https://openalex.org/W4447228","https://openalex.org/W2901858382","https://openalex.org/W2150332776","https://openalex.org/W2060480178","https://openalex.org/W2027453011"],"abstract_inverted_index":{"Abstract":[0],"We":[1,151,170,240],"propose":[2],"a":[3,25,30,38,107],"new":[4,89,99],"machine":[5,17],"learning":[6,18,106],"formulation":[7,66,100,128,154,173,230],"designed":[8],"specifically":[9],"for":[10,101,134,235],"extrapolation.":[11],"The":[12,47,189],"textbook":[13],"way":[14],"to":[15,19,23,136,155,200,244,246],"apply":[16],"drug":[20,31,61,69,180],"design":[21,62,70,181],"is":[22,33,72,79,83,103,129],"learn":[24],"univariate":[26],"function":[27,36,109],"that":[28,64,110],"when":[29],"(structure)":[32],"input,":[34],"the":[35,68,86,112,143,148,153,172,195,202,211,218,222],"outputs":[37],"real":[39],"number":[40],"(the":[41],"activity):":[42],"F":[43,119],"(drug)":[44],"\u2192":[45,122],"activity.":[46,126],"PubMed":[48],"server":[49],"lists":[50],"around":[51,105],"twenty":[52],"thousand":[53],"papers":[54],"doing":[55],"this.":[56],"However,":[57],"experience":[58],"in":[59,82,114,125],"real-world":[60],"suggests":[63],"this":[65,242],"of":[67,88,116,147,179,185,197,204,221],"problem":[71],"not":[73],"quite":[74],"correct.":[75],"Specifically,":[76],"what":[77],"one":[78],"really":[80],"interested":[81],"extrapolation:":[84],"predicting":[85],"activity":[87,93],"drugs":[90],"with":[91,139,157,174],"higher":[92],"than":[94,210],"any":[95],"existing":[96],"ones.":[97],"Our":[98],"extrapolation":[102,192,248],"based":[104],"bivariate":[108],"predicts":[111],"difference":[113,124],"activities":[115],"two":[117],"drugs:":[118],"(drug1,":[120],"drug2)":[121],"signed":[123],"This":[127],"general":[130],"and":[131,165,183,214,238],"potentially":[132],"suitable":[133],"problems":[135],"find":[137],"samples":[138],"target":[140,144],"values":[141,209],"beyond":[142],"value":[145],"range":[146],"training":[149,212],"set.":[150],"applied":[152],"work":[156],"support":[158],"vector":[159],"machines":[160],"(SVMs),":[161],"random":[162],"forests":[163],"(RFs),":[164],"Gradient":[166],"Boosting":[167],"Machines":[168],"(XGBs).":[169],"compared":[171],"standard":[175,233],"regression":[176,234],"on":[177],"thousands":[178],"datasets,":[182],"hundreds":[184],"gene":[186],"expression":[187],"datasets.":[188],"test":[190],"set":[191],"metrics":[193,199,227],"use":[194],"concept":[196],"classification":[198],"count":[201],"identification":[203],"extraordinary":[205],"examples":[206,216],"(with":[207],"greater":[208],"set),":[213],"top-performing":[215],"(within":[217],"top":[219],"10%":[220],"whole":[223],"dataset).":[224],"On":[225],"these":[226],"our":[228],"pairwise":[229],"vastly":[231],"outperformed":[232],"SVMs,":[236],"RFs,":[237],"XGBs.":[239],"expect":[241],"success":[243],"extrapolate":[245],"other":[247],"problems.":[249]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":3}],"updated_date":"2026-04-10T15:06:20.359241","created_date":"2025-10-10T00:00:00"}