{"id":"https://openalex.org/W4396619312","doi":"https://doi.org/10.1002/jcc.27354","title":"Deep reinforcement learning in chemistry: A review","display_name":"Deep reinforcement learning in chemistry: A review","publication_year":2024,"publication_date":"2024-05-02","ids":{"openalex":"https://openalex.org/W4396619312","doi":"https://doi.org/10.1002/jcc.27354","pmid":"https://pubmed.ncbi.nlm.nih.gov/38698628"},"language":"en","primary_location":{"is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.27354","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false},"type":"review","type_crossref":"journal-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/A5088887207","display_name":"Bhuvanesh Sridharan","orcid":null},"institutions":[{"id":"https://openalex.org/I64189192","display_name":"International Institute of Information Technology, Hyderabad","ror":"https://ror.org/05f11g639","country_code":"IN","type":"education","lineage":["https://openalex.org/I64189192"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Bhuvanesh Sridharan","raw_affiliation_strings":["Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad, India"],"affiliations":[{"raw_affiliation_string":"Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad, India","institution_ids":["https://openalex.org/I64189192"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007075153","display_name":"Animesh A. Sinha","orcid":"https://orcid.org/0000-0003-3213-7813"},"institutions":[{"id":"https://openalex.org/I64189192","display_name":"International Institute of Information Technology, Hyderabad","ror":"https://ror.org/05f11g639","country_code":"IN","type":"education","lineage":["https://openalex.org/I64189192"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Animesh Sinha","raw_affiliation_strings":["Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad, India"],"affiliations":[{"raw_affiliation_string":"Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad, India","institution_ids":["https://openalex.org/I64189192"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5096327785","display_name":"Jai Bardhan","orcid":null},"institutions":[{"id":"https://openalex.org/I64189192","display_name":"International Institute of Information Technology, Hyderabad","ror":"https://ror.org/05f11g639","country_code":"IN","type":"education","lineage":["https://openalex.org/I64189192"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Jai Bardhan","raw_affiliation_strings":["Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad, India"],"affiliations":[{"raw_affiliation_string":"Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad, India","institution_ids":["https://openalex.org/I64189192"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055909450","display_name":"Rohit Modee","orcid":"https://orcid.org/0000-0002-2012-8031"},"institutions":[{"id":"https://openalex.org/I64189192","display_name":"International Institute of Information Technology, Hyderabad","ror":"https://ror.org/05f11g639","country_code":"IN","type":"education","lineage":["https://openalex.org/I64189192"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Rohit Modee","raw_affiliation_strings":["Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad, India"],"affiliations":[{"raw_affiliation_string":"Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad, India","institution_ids":["https://openalex.org/I64189192"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017816540","display_name":"Masahiro Ehara","orcid":"https://orcid.org/0000-0002-2185-0077"},"institutions":[{"id":"https://openalex.org/I4210143791","display_name":"Institute for Molecular Science","ror":"https://ror.org/04wqh5h97","country_code":"JP","type":"facility","lineage":["https://openalex.org/I1319490839","https://openalex.org/I199525922","https://openalex.org/I4210143791"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Masahiro Ehara","raw_affiliation_strings":["Research Center for Computational Science, Institute for Molecular Science, Okazaki, Japan"],"affiliations":[{"raw_affiliation_string":"Research Center for Computational Science, Institute for Molecular Science, Okazaki, Japan","institution_ids":["https://openalex.org/I4210143791"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5034329125","display_name":"U. Deva Priyakumar","orcid":"https://orcid.org/0000-0001-7114-3955"},"institutions":[{"id":"https://openalex.org/I64189192","display_name":"International Institute of Information Technology, Hyderabad","ror":"https://ror.org/05f11g639","country_code":"IN","type":"education","lineage":["https://openalex.org/I64189192"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"U. Deva Priyakumar","raw_affiliation_strings":["Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad, India"],"affiliations":[{"raw_affiliation_string":"Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad, India","institution_ids":["https://openalex.org/I64189192"]}]}],"institution_assertions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5034329125"],"corresponding_institution_ids":["https://openalex.org/I64189192"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840,"provenance":"doaj"},"apc_paid":null,"fwci":1.687,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.994083,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":93,"max":96},"biblio":{"volume":"45","issue":"22","first_page":"1886","last_page":"1898"},"is_retracted":false,"is_paratext":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9909,"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":0.9909,"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/T11407","display_name":"Innovative Microfluidic and Catalytic Techniques Innovation","score":0.9867,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical 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/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.983,"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/formalism","display_name":"Formalism (music)","score":0.69961023},{"id":"https://openalex.org/keywords/retrosynthetic-analysis","display_name":"Retrosynthetic analysis","score":0.5719945}],"concepts":[{"id":"https://openalex.org/C97541855","wikidata":"https://www.wikidata.org/wiki/Q830687","display_name":"Reinforcement learning","level":2,"score":0.8061516},{"id":"https://openalex.org/C73301696","wikidata":"https://www.wikidata.org/wiki/Q5469984","display_name":"Formalism (music)","level":3,"score":0.69961023},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6804765},{"id":"https://openalex.org/C42437451","wikidata":"https://www.wikidata.org/wiki/Q902227","display_name":"Retrosynthetic analysis","level":3,"score":0.5719945},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.49662477},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3897797},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.33308977},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.12908664},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.064403266},{"id":"https://openalex.org/C142362112","wikidata":"https://www.wikidata.org/wiki/Q735","display_name":"Art","level":0,"score":0.0},{"id":"https://openalex.org/C558565934","wikidata":"https://www.wikidata.org/wiki/Q2743","display_name":"Musical","level":2,"score":0.0},{"id":"https://openalex.org/C35753019","wikidata":"https://www.wikidata.org/wiki/Q644785","display_name":"Total synthesis","level":2,"score":0.0},{"id":"https://openalex.org/C153349607","wikidata":"https://www.wikidata.org/wiki/Q36649","display_name":"Visual arts","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.27354","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false},{"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38698628","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":["National Institutes of Health"],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Quality education","score":0.43,"id":"https://metadata.un.org/sdg/4"}],"grants":[],"datasets":[],"versions":[],"referenced_works_count":55,"referenced_works":["https://openalex.org/W1625390266","https://openalex.org/W1944437896","https://openalex.org/W2073107347","https://openalex.org/W2096541451","https://openalex.org/W2119717200","https://openalex.org/W2126316555","https://openalex.org/W2145339207","https://openalex.org/W2257979135","https://openalex.org/W2419175238","https://openalex.org/W2481382694","https://openalex.org/W2492794003","https://openalex.org/W2747592475","https://openalex.org/W2789615344","https://openalex.org/W2789913372","https://openalex.org/W2793945656","https://openalex.org/W2799620402","https://openalex.org/W2805002767","https://openalex.org/W2947835681","https://openalex.org/W2949986955","https://openalex.org/W2991279511","https://openalex.org/W2994678679","https://openalex.org/W3000374553","https://openalex.org/W3009202547","https://openalex.org/W3016783191","https://openalex.org/W3089124477","https://openalex.org/W3094686696","https://openalex.org/W3100751385","https://openalex.org/W3104956673","https://openalex.org/W3112858573","https://openalex.org/W3114759637","https://openalex.org/W3118444320","https://openalex.org/W3118530534","https://openalex.org/W3119022334","https://openalex.org/W3123716794","https://openalex.org/W3138801267","https://openalex.org/W3164128501","https://openalex.org/W3175633940","https://openalex.org/W3189262114","https://openalex.org/W3207373390","https://openalex.org/W4200150297","https://openalex.org/W4220701080","https://openalex.org/W4252520800","https://openalex.org/W4281695360","https://openalex.org/W4294216483","https://openalex.org/W4297800542","https://openalex.org/W4304203195","https://openalex.org/W4319869596","https://openalex.org/W4319986489","https://openalex.org/W4361292099","https://openalex.org/W4379537363","https://openalex.org/W4380202354","https://openalex.org/W4383270825","https://openalex.org/W4387334349","https://openalex.org/W4389098268","https://openalex.org/W4392566291"],"related_works":["https://openalex.org/W4390658374","https://openalex.org/W4385842036","https://openalex.org/W4385784498","https://openalex.org/W4385784463","https://openalex.org/W4288371066","https://openalex.org/W4285670373","https://openalex.org/W4285584547","https://openalex.org/W3101473090","https://openalex.org/W2910734083","https://openalex.org/W1443743067"],"abstract_inverted_index":{"Reinforcement":[0],"learning":[1,55],"(RL)":[2],"has":[3,13],"been":[4],"applied":[5],"to":[6,27,73,138],"various":[7],"domains":[8],"in":[9,85,121,147],"computational":[10],"chemistry":[11,28,63],"and":[12,29,41,82,141],"found":[14],"wide-spread":[15],"success.":[16],"In":[17],"this":[18],"review,":[19],"we":[20],"first":[21],"motivate":[22],"the":[23,50,59,79,91,96,100,104,113,116],"application":[24,33],"of":[25,49,93,103,118],"RL":[26,69,105,119,134,145],"list":[30],"some":[31,48,125],"broad":[32],"domains,":[34],"for":[35,88],"example,":[36],"molecule":[37],"generation,":[38],"geometry":[39],"optimization,":[40],"retrosynthetic":[42],"pathway":[43],"search.":[44],"We":[45,76],"set":[46],"up":[47],"formalism":[51],"associated":[52],"with":[53,99],"reinforcement":[54],"that":[56],"should":[57,111],"help":[58,112],"reader":[60,114],"translate":[61],"their":[62],"problems":[64],"into":[65,132],"a":[66],"form":[67],"where":[68],"can":[70,135],"be":[71,136],"used":[72,137],"solve":[74],"them.":[75],"then":[77],"discuss":[78],"solution":[80],"formulations":[81],"algorithms":[83,106],"proposed":[84],"recent":[86],"literature":[87],"these":[89],"problems,":[90,129],"advantages":[92],"one":[94],"over":[95],"other,":[97],"together":[98],"necessary":[101],"details":[102],"they":[107],"employ.":[108],"This":[109],"article":[110],"understand":[115],"state":[117],"applications":[120,146],"chemistry,":[122],"learn":[123],"about":[124],"relevant":[126],"actively-researched":[127],"open":[128],"gain":[130],"insight":[131],"how":[133],"approach":[139],"them":[140],"hopefully":[142],"inspire":[143],"innovative":[144],"Chemistry.":[148]},"cited_by_api_url":"https://api.openalex.org/works?filter=cites:W4396619312","counts_by_year":[{"year":2024,"cited_by_count":2}],"updated_date":"2024-12-12T05:56:04.433943","created_date":"2024-05-04"}