{"id":"https://openalex.org/W4389538269","doi":"https://doi.org/10.1021/acs.jcim.3c01642","title":"From Black Boxes to Actionable Insights: A Perspective on Explainable Artificial Intelligence for Scientific Discovery","display_name":"From Black Boxes to Actionable Insights: A Perspective on Explainable Artificial Intelligence for Scientific Discovery","publication_year":2023,"publication_date":"2023-12-11","ids":{"openalex":"https://openalex.org/W4389538269","doi":"https://doi.org/10.1021/acs.jcim.3c01642","pmid":"https://pubmed.ncbi.nlm.nih.gov/38079566"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c01642","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01642","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":null,"license_id":null,"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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5102788910","display_name":"Zhenxing Wu","orcid":"https://orcid.org/0000-0002-1060-5957"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhenxing Wu","raw_affiliation_strings":["CarbonSilicon AI Technology Company, Limited, Hangzhou, 310018 Zhejiang, P. R. China","Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058 Zhejiang, P. R. China"],"raw_orcid":"https://orcid.org/0000-0002-1060-5957","affiliations":[{"raw_affiliation_string":"CarbonSilicon AI Technology Company, Limited, Hangzhou, 310018 Zhejiang, P. R. China","institution_ids":[]},{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058 Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100639656","display_name":"Jihong Chen","orcid":"https://orcid.org/0000-0002-4496-507X"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jihong Chen","raw_affiliation_strings":["CarbonSilicon AI Technology Company, Limited, Hangzhou, 310018 Zhejiang, P. R. China","Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058 Zhejiang, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CarbonSilicon AI Technology Company, Limited, Hangzhou, 310018 Zhejiang, P. R. China","institution_ids":[]},{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058 Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100413875","display_name":"Yitong Li","orcid":"https://orcid.org/0000-0002-6753-6227"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yitong Li","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058 Zhejiang, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058 Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040753258","display_name":"Yafeng Deng","orcid":"https://orcid.org/0000-0003-2416-6913"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Yafeng Deng","raw_affiliation_strings":["CarbonSilicon AI Technology Company, Limited, Hangzhou, 310018 Zhejiang, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CarbonSilicon AI Technology Company, Limited, Hangzhou, 310018 Zhejiang, P. R. China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081145014","display_name":"Haitao Zhao","orcid":"https://orcid.org/0000-0002-2448-8448"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210145761","display_name":"Shenzhen Institutes of Advanced Technology","ror":"https://ror.org/04gh4er46","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210145761"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Haitao Zhao","raw_affiliation_strings":["Center for Intelligent and Biomimetic Systems, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen, 440305 Guangdong, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Intelligent and Biomimetic Systems, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen, 440305 Guangdong, P. R. China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210145761"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008663435","display_name":"Chang\u2010Yu Hsieh","orcid":"https://orcid.org/0000-0002-6242-4218"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Chang-Yu Hsieh","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058 Zhejiang, P. R. China"],"raw_orcid":"https://orcid.org/0000-0002-6242-4218","affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058 Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028525523","display_name":"Tingjun Hou","orcid":"https://orcid.org/0000-0001-7227-2580"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Tingjun Hou","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058 Zhejiang, P. R. China"],"raw_orcid":"https://orcid.org/0000-0001-7227-2580","affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058 Zhejiang, P. R. China","institution_ids":["https://openalex.org/I76130692"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5008663435","https://openalex.org/A5028525523"],"corresponding_institution_ids":["https://openalex.org/I76130692"],"apc_list":null,"apc_paid":null,"fwci":5.6693,"has_fulltext":false,"cited_by_count":43,"citation_normalized_percentile":{"value":0.96980131,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"63","issue":"24","first_page":"7617","last_page":"7627"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12026","display_name":"Explainable Artificial Intelligence (XAI)","score":0.9976000189781189,"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/T12026","display_name":"Explainable Artificial Intelligence (XAI)","score":0.9976000189781189,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9961000084877014,"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":0.9771000146865845,"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":0.709501326084137},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.5392673015594482},{"id":"https://openalex.org/keywords/perspective","display_name":"Perspective (graphical)","score":0.5129837393760681},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.48364102840423584},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.4245256781578064},{"id":"https://openalex.org/keywords/adversarial-system","display_name":"Adversarial system","score":0.42122673988342285},{"id":"https://openalex.org/keywords/categorization","display_name":"Categorization","score":0.41210705041885376},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.41151612997055054},{"id":"https://openalex.org/keywords/management-science","display_name":"Management science","score":0.3736773729324341},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2009580135345459},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.09431451559066772}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.709501326084137},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.5392673015594482},{"id":"https://openalex.org/C12713177","wikidata":"https://www.wikidata.org/wiki/Q1900281","display_name":"Perspective (graphical)","level":2,"score":0.5129837393760681},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.48364102840423584},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.4245256781578064},{"id":"https://openalex.org/C37736160","wikidata":"https://www.wikidata.org/wiki/Q1801315","display_name":"Adversarial system","level":2,"score":0.42122673988342285},{"id":"https://openalex.org/C94124525","wikidata":"https://www.wikidata.org/wiki/Q912550","display_name":"Categorization","level":2,"score":0.41210705041885376},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.41151612997055054},{"id":"https://openalex.org/C539667460","wikidata":"https://www.wikidata.org/wiki/Q2414942","display_name":"Management science","level":1,"score":0.3736773729324341},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2009580135345459},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.09431451559066772},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.0}],"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":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007802","descriptor_name":"Language","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007802","descriptor_name":"Language","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007802","descriptor_name":"Language","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007802","descriptor_name":"Language","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.3c01642","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01642","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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:38079566","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38079566","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}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Quality Education","score":0.4699999988079071,"id":"https://metadata.un.org/sdg/4"}],"awards":[{"id":"https://openalex.org/G2627715752","display_name":null,"funder_award_id":"22373085","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3982684753","display_name":null,"funder_award_id":"2021YFE0206400","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"},{"id":"https://openalex.org/G4598670785","display_name":null,"funder_award_id":"92370130","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7903508730","display_name":null,"funder_award_id":"22220102001","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320335777","display_name":"National Key Research and Development Program of China","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":44,"referenced_works":["https://openalex.org/W1787224781","https://openalex.org/W1970202530","https://openalex.org/W1987552279","https://openalex.org/W2121780366","https://openalex.org/W2282821441","https://openalex.org/W2295107390","https://openalex.org/W2413339906","https://openalex.org/W2550887636","https://openalex.org/W2604963170","https://openalex.org/W2610148085","https://openalex.org/W2776885897","https://openalex.org/W2810294304","https://openalex.org/W2903889880","https://openalex.org/W2907897763","https://openalex.org/W2946617578","https://openalex.org/W2962858109","https://openalex.org/W2976102057","https://openalex.org/W2979759717","https://openalex.org/W2990351990","https://openalex.org/W2995523160","https://openalex.org/W2999847078","https://openalex.org/W3000120900","https://openalex.org/W3022298391","https://openalex.org/W3093687066","https://openalex.org/W3113447514","https://openalex.org/W3118349318","https://openalex.org/W3128228480","https://openalex.org/W3133894893","https://openalex.org/W3138819813","https://openalex.org/W3166272013","https://openalex.org/W3204360269","https://openalex.org/W3208302614","https://openalex.org/W4224220091","https://openalex.org/W4225876201","https://openalex.org/W4292865316","https://openalex.org/W4293212631","https://openalex.org/W4300961340","https://openalex.org/W4312481174","https://openalex.org/W4320727261","https://openalex.org/W4327564965","https://openalex.org/W4360992523","https://openalex.org/W4372330430","https://openalex.org/W4385027818","https://openalex.org/W4388726022"],"related_works":["https://openalex.org/W2899084033","https://openalex.org/W1573015311","https://openalex.org/W2889938001","https://openalex.org/W4386509167","https://openalex.org/W3165034028","https://openalex.org/W1570419641","https://openalex.org/W4293771607","https://openalex.org/W2296499206","https://openalex.org/W132037564","https://openalex.org/W3210319767"],"abstract_inverted_index":{"The":[0],"application":[1],"of":[2,10,23,37,52,67,86,92,102,111,130,141],"Explainable":[3],"Artificial":[4],"Intelligence":[5],"(XAI)":[6],"in":[7,78,104,147,184],"the":[8,21,49,64,99,109,123,131,138,154,164],"field":[9],"chemistry":[11,183],"has":[12],"garnered":[13],"growing":[14],"interest":[15],"for":[16,41,96,125,182],"its":[17],"potential":[18],"to":[19,62,80,88,174],"justify":[20],"prediction":[22],"black-box":[24],"machine":[25,94,176],"learning":[26,95,177],"models":[27,144],"and":[28,44,74,121,128,152,167],"provide":[29,81],"actionable":[30],"insights.":[31],"We":[32,55,160],"first":[33],"survey":[34],"a":[35,58],"range":[36],"XAI":[38,103],"techniques":[39,171],"adapted":[40],"chemical":[42],"applications":[43,127],"categorize":[45],"them":[46],"based":[47],"on":[48],"technical":[50],"details":[51],"each":[53],"methodology.":[54],"then":[56],"present":[57],"few":[59],"case":[60],"studies":[61],"illustrate":[63],"practical":[65],"utility":[66],"XAI,":[68],"such":[69],"as":[70,178],"identifying":[71],"carcinogenic":[72],"molecules":[73],"guiding":[75],"molecular":[76],"optimizations,":[77],"order":[79],"chemists":[82],"with":[83,158],"concrete":[84],"examples":[85],"ways":[87],"take":[89],"full":[90],"advantage":[91],"XAI-augmented":[93],"chemistry.":[97],"Despite":[98],"initial":[100],"success":[101],"chemistry,":[105],"we":[106,136],"still":[107],"face":[108],"challenges":[110,156,166],"developing":[112],"more":[113],"reliable":[114],"explanations,":[115],"assuring":[116],"robustness":[117],"against":[118],"adversarial":[119],"actions,":[120],"customizing":[122],"explanation":[124],"different":[126],"needs":[129],"diverse":[132],"scientific":[133],"community.":[134],"Finally,":[135],"discuss":[137],"emerging":[139],"role":[140],"large":[142],"language":[143,150],"like":[145],"GPT":[146],"generating":[148],"natural":[149],"explanations":[151],"discusses":[153],"specific":[155],"associated":[157],"them.":[159],"advocate":[161],"that":[162],"addressing":[163],"aforementioned":[165],"actively":[168],"embracing":[169],"new":[170],"may":[172],"contribute":[173],"establishing":[175],"an":[179],"indispensable":[180],"technique":[181],"this":[185],"digital":[186],"era.":[187]},"counts_by_year":[{"year":2026,"cited_by_count":12},{"year":2025,"cited_by_count":25},{"year":2024,"cited_by_count":6}],"updated_date":"2026-07-22T07:51:19.307946","created_date":"2025-10-10T00:00:00"}
