{"id":"https://openalex.org/W4318148040","doi":"https://doi.org/10.1109/bigdata55660.2022.10020357","title":"Autonomous Drug Design with Multi-Armed Bandits","display_name":"Autonomous Drug Design with Multi-Armed Bandits","publication_year":2022,"publication_date":"2022-12-17","ids":{"openalex":"https://openalex.org/W4318148040","doi":"https://doi.org/10.1109/bigdata55660.2022.10020357"},"language":"en","primary_location":{"id":"doi:10.1109/bigdata55660.2022.10020357","is_oa":false,"landing_page_url":"https://doi.org/10.1109/bigdata55660.2022.10020357","pdf_url":null,"source":{"id":"https://openalex.org/S4363607709","display_name":"2022 IEEE International Conference on Big Data (Big Data)","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":"conference"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2022 IEEE International Conference on Big Data (Big Data)","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref"],"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/A5021208329","display_name":"Hampus Gummesson Svensson","orcid":"https://orcid.org/0000-0003-0765-1837"},"institutions":[{"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"]},{"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":true,"raw_author_name":"Hampus Gummesson Svensson","raw_affiliation_strings":["Chalmers University of Technology,Department of Computer Science and Engineering,Gothenburg,Sweden","Department of Computer Science and Engineering, Chalmers University of Technology, Gothenburg, Sweden","Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden"],"affiliations":[{"raw_affiliation_string":"Chalmers University of Technology,Department of Computer Science and Engineering,Gothenburg,Sweden","institution_ids":["https://openalex.org/I66862912"]},{"raw_affiliation_string":"Department of Computer Science and Engineering, Chalmers University of Technology, Gothenburg, Sweden","institution_ids":["https://openalex.org/I66862912"]},{"raw_affiliation_string":"Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046421751","display_name":"Esben Jannik Bjerrum","orcid":"https://orcid.org/0000-0003-1614-7376"},"institutions":[{"id":"https://openalex.org/I4387154858","display_name":"Odyssey Therapeutics (United States)","ror":"https://ror.org/02asmqs25","country_code":null,"type":"company","lineage":["https://openalex.org/I4387154858"]},{"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":"Esben Jannik Bjerrum","raw_affiliation_strings":["Discovery Sciences, R&D, AstraZeneca,Molecular AI,Gothenburg,Sweden","Odyssey Therapeutics, Cambridge, MA, USA"],"affiliations":[{"raw_affiliation_string":"Discovery Sciences, R&D, AstraZeneca,Molecular AI,Gothenburg,Sweden","institution_ids":["https://openalex.org/I4210143795"]},{"raw_affiliation_string":"Odyssey Therapeutics, Cambridge, MA, USA","institution_ids":["https://openalex.org/I4387154858"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051401603","display_name":"Christian Tyrchan","orcid":"https://orcid.org/0000-0002-6470-984X"},"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":"Christian Tyrchan","raw_affiliation_strings":["Respiratory and Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca,Medicinal Chemistry, Research and Early Development,Gothenburg,Sweden"],"affiliations":[{"raw_affiliation_string":"Respiratory and Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca,Medicinal Chemistry, Research and Early Development,Gothenburg,Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076975589","display_name":"Ola Engkvist","orcid":"https://orcid.org/0000-0003-4970-6461"},"institutions":[{"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"]},{"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":"Ola Engkvist","raw_affiliation_strings":["Chalmers University of Technology,Department of Computer Science and Engineering,Gothenburg,Sweden","Department of Computer Science and Engineering, Chalmers University of Technology, Gothenburg, Sweden","Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden"],"affiliations":[{"raw_affiliation_string":"Chalmers University of Technology,Department of Computer Science and Engineering,Gothenburg,Sweden","institution_ids":["https://openalex.org/I66862912"]},{"raw_affiliation_string":"Department of Computer Science and Engineering, Chalmers University of Technology, Gothenburg, Sweden","institution_ids":["https://openalex.org/I66862912"]},{"raw_affiliation_string":"Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5103015876","display_name":"Morteza Haghir Chehreghani","orcid":"https://orcid.org/0000-0002-2912-7422"},"institutions":[{"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":"Morteza Haghir Chehreghani","raw_affiliation_strings":["Chalmers University of Technology,Department of Computer Science and Engineering,Gothenburg,Sweden","Department of Computer Science and Engineering, Chalmers University of Technology, Gothenburg, Sweden"],"affiliations":[{"raw_affiliation_string":"Chalmers University of Technology,Department of Computer Science and Engineering,Gothenburg,Sweden","institution_ids":["https://openalex.org/I66862912"]},{"raw_affiliation_string":"Department of Computer Science and Engineering, Chalmers University of Technology, Gothenburg, Sweden","institution_ids":["https://openalex.org/I66862912"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5021208329"],"corresponding_institution_ids":["https://openalex.org/I4210143795","https://openalex.org/I66862912"],"apc_list":null,"apc_paid":null,"fwci":1.0296,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.76486342,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":97},"biblio":{"volume":null,"issue":null,"first_page":"5584","last_page":"5592"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12101","display_name":"Advanced Bandit Algorithms Research","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/1803","display_name":"Management Science and Operations Research"},"field":{"id":"https://openalex.org/fields/18","display_name":"Decision Sciences"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}},"topics":[{"id":"https://openalex.org/T12101","display_name":"Advanced Bandit Algorithms Research","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/1803","display_name":"Management Science and Operations Research"},"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/T12072","display_name":"Machine Learning and Algorithms","score":0.9937000274658203,"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9912999868392944,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7362763285636902},{"id":"https://openalex.org/keywords/task","display_name":"Task (project management)","score":0.6332324147224426},{"id":"https://openalex.org/keywords/automation","display_name":"Automation","score":0.560748815536499},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5504714250564575},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.5347700715065002},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4806569814682007},{"id":"https://openalex.org/keywords/greedy-algorithm","display_name":"Greedy algorithm","score":0.46855077147483826},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.43034419417381287},{"id":"https://openalex.org/keywords/systems-engineering","display_name":"Systems engineering","score":0.17900606989860535},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.13541609048843384},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.11172106862068176}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7362763285636902},{"id":"https://openalex.org/C2780451532","wikidata":"https://www.wikidata.org/wiki/Q759676","display_name":"Task (project management)","level":2,"score":0.6332324147224426},{"id":"https://openalex.org/C115901376","wikidata":"https://www.wikidata.org/wiki/Q184199","display_name":"Automation","level":2,"score":0.560748815536499},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5504714250564575},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.5347700715065002},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4806569814682007},{"id":"https://openalex.org/C51823790","wikidata":"https://www.wikidata.org/wiki/Q504353","display_name":"Greedy algorithm","level":2,"score":0.46855077147483826},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.43034419417381287},{"id":"https://openalex.org/C201995342","wikidata":"https://www.wikidata.org/wiki/Q682496","display_name":"Systems engineering","level":1,"score":0.17900606989860535},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.13541609048843384},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.11172106862068176},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0},{"id":"https://openalex.org/C78519656","wikidata":"https://www.wikidata.org/wiki/Q101333","display_name":"Mechanical engineering","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1109/bigdata55660.2022.10020357","is_oa":false,"landing_page_url":"https://doi.org/10.1109/bigdata55660.2022.10020357","pdf_url":null,"source":{"id":"https://openalex.org/S4363607709","display_name":"2022 IEEE International Conference on Big Data (Big Data)","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":"conference"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2022 IEEE International Conference on Big Data (Big Data)","raw_type":"proceedings-article"},{"id":"pmh:oai:research.chalmers.se:534706","is_oa":false,"landing_page_url":"https://research.chalmers.se/en/publication/534706","pdf_url":null,"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":""}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.5699999928474426,"display_name":"Good health and well-being"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":55,"referenced_works":["https://openalex.org/W1500036797","https://openalex.org/W1583837637","https://openalex.org/W1916369423","https://openalex.org/W1975147762","https://openalex.org/W1992156271","https://openalex.org/W2008098735","https://openalex.org/W2009551863","https://openalex.org/W2023954497","https://openalex.org/W2044834685","https://openalex.org/W2057050711","https://openalex.org/W2093562354","https://openalex.org/W2096541451","https://openalex.org/W2108114251","https://openalex.org/W2112420033","https://openalex.org/W2115519224","https://openalex.org/W2125724988","https://openalex.org/W2168405694","https://openalex.org/W2585439946","https://openalex.org/W2600077159","https://openalex.org/W2607662938","https://openalex.org/W2764809058","https://openalex.org/W2792619169","https://openalex.org/W2914238450","https://openalex.org/W2921963218","https://openalex.org/W2963506504","https://openalex.org/W2974675506","https://openalex.org/W2975022113","https://openalex.org/W2975047661","https://openalex.org/W3009999522","https://openalex.org/W3034738105","https://openalex.org/W3083184774","https://openalex.org/W3094686696","https://openalex.org/W3098893481","https://openalex.org/W3107551345","https://openalex.org/W3109532066","https://openalex.org/W3133900975","https://openalex.org/W3138801267","https://openalex.org/W3165171933","https://openalex.org/W3200943860","https://openalex.org/W4206530644","https://openalex.org/W4212774754","https://openalex.org/W4283697502","https://openalex.org/W4304203195","https://openalex.org/W6601392155","https://openalex.org/W6629353124","https://openalex.org/W6638804227","https://openalex.org/W6676576766","https://openalex.org/W6678102440","https://openalex.org/W6682018617","https://openalex.org/W6684588631","https://openalex.org/W6696956927","https://openalex.org/W6749739058","https://openalex.org/W6754434200","https://openalex.org/W6780171567","https://openalex.org/W6839212538"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W3183948672","https://openalex.org/W3173606202","https://openalex.org/W3110381201","https://openalex.org/W2948807893","https://openalex.org/W2935909890","https://openalex.org/W2778153218","https://openalex.org/W2758277628","https://openalex.org/W1531601525","https://openalex.org/W2389015757"],"abstract_inverted_index":{"Recent":[0],"developments":[1],"in":[2,70],"artificial":[3],"intelligence":[4],"and":[5,31,38,57,89,106,115,133],"automation":[6],"support":[7],"a":[8,49,71,79],"new":[9],"drug":[10,14,141],"design":[11],"paradigm:":[12],"autonomous":[13,140],"design.":[15,142],"Under":[16],"this":[17,76,94,104],"paradigm,":[18],"generative":[19],"models":[20],"can":[21,34,54],"provide":[22],"suggestions":[23,69],"on":[24,100],"thousands":[25],"of":[26,52,135],"molecules":[27,40,53],"with":[28,41,84,110],"specific":[29],"properties,":[30],"automated":[32],"laboratories":[33],"potentially":[35],"make,":[36],"test":[37],"analyze":[39],"minimal":[42],"human":[43],"supervision.":[44],"However,":[45],"since":[46],"still":[47],"only":[48],"limited":[50],"number":[51],"be":[55],"synthesized":[56],"tested,":[58],"an":[59],"obvious":[60],"challenge":[61],"is":[62],"how":[63],"to":[64,103,120,129],"efficiently":[65],"select":[66],"among":[67],"provided":[68],"closed-loop":[72],"system.":[73],"We":[74],"formulate":[75],"task":[77],"as":[78],"stochastic":[80],"multi-armed":[81,101],"bandit":[82],"problem":[83],"multiple":[85],"plays,":[86],"volatile":[87],"arms":[88],"similarity":[90],"information.":[91],"To":[92],"solve":[93],"task,":[95],"we":[96],"adapt":[97],"previous":[98],"work":[99],"bandits":[102],"setting,":[105],"compare":[107],"our":[108,121,124],"solution":[109],"random":[111],"sampling,":[112],"greedy":[113],"selection":[114,117],"decaying-epsilon-greedy":[116],"strategies.":[118],"According":[119],"simulation":[122],"results,":[123],"approach":[125],"has":[126],"the":[127,136],"potential":[128],"perform":[130],"better":[131],"exploration":[132],"exploitation":[134],"chemical":[137],"space":[138],"for":[139]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":3}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}