{"id":"https://openalex.org/W4396669779","doi":"https://doi.org/10.4018/979-8-3693-1335-0.ch002","title":"Deep Learning and Machine Learning and Their Application on Computational Chemistry","display_name":"Deep Learning and Machine Learning and Their Application on Computational Chemistry","publication_year":2024,"publication_date":"2024-05-06","ids":{"openalex":"https://openalex.org/W4396669779","doi":"https://doi.org/10.4018/979-8-3693-1335-0.ch002"},"language":"en","primary_location":{"id":"doi:10.4018/979-8-3693-1335-0.ch002","doi":"https://doi.org/10.4018/979-8-3693-1335-0.ch002","is_oa":false,"landing_page_url":"https://doi.org/10.4018/979-8-3693-1335-0.ch002","pdf_url":null,"source":{"id":"https://openalex.org/S4210223920","display_name":"Advances in civil and industrial engineering book series","issn_l":"2326-6139","issn":["2326-6139","2326-6155"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","norway-1"],"host_organization":"https://openalex.org/P4310320424","host_organization_name":"IGI Global","host_organization_lineage":["https://openalex.org/P4310320424"],"host_organization_lineage_names":["IGI Global"],"type":"book series"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Advances in Civil and Industrial Engineering","raw_type":"book-chapter"},"volume":{"id":"https://openalex.org/W4396669569","display_name":"Emerging Engineering Technologies and Industrial Applications"},"type":"book-chapter","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/A5025679755","display_name":"H\u00fcseyin Fatih \u00c7etinkaya","orcid":"https://orcid.org/0000-0001-6338-3414","observed_orcids":["https://orcid.org/0000-0001-6338-3414"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"H\u00fcseyin Fatih \u00c7etinkaya","raw_affiliation_strings":["Faculty of Engineering, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Engineering, Turkey","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065419620","display_name":"Ali Faz\u0131l Yenid\u00fcnya","orcid":"https://orcid.org/0000-0002-9886-977X","observed_orcids":["https://orcid.org/0000-0002-9886-977X"]},"institutions":[{"id":"https://openalex.org/I12700597","display_name":"Sivas Cumhuriyet \u00dcniversitesi","ror":"https://ror.org/04f81fm77","country_code":"TR","type":"education","lineage":["https://openalex.org/I12700597"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Ali Faz\u0131l Yenid\u00fcnya","raw_affiliation_strings":["Sivas Cumhuriyet Universitesi, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Sivas Cumhuriyet Universitesi, Turkey","institution_ids":["https://openalex.org/I12700597"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047543166","display_name":"Serap \u00c7etinkaya","orcid":"https://orcid.org/0000-0001-7372-1704","observed_orcids":["https://orcid.org/0000-0001-7372-1704"]},"institutions":[{"id":"https://openalex.org/I12700597","display_name":"Sivas Cumhuriyet \u00dcniversitesi","ror":"https://ror.org/04f81fm77","country_code":"TR","type":"education","lineage":["https://openalex.org/I12700597"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Serap \u00c7etinkaya","raw_affiliation_strings":["Sivas Cumhuriyet Universitesi, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Sivas Cumhuriyet Universitesi, Turkey","institution_ids":["https://openalex.org/I12700597"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5013735567","display_name":"Burak T\u00fcz\u00fcn","orcid":"https://orcid.org/0000-0002-0420-2043","observed_orcids":["https://orcid.org/0000-0002-0420-2043"]},"institutions":[{"id":"https://openalex.org/I12700597","display_name":"Sivas Cumhuriyet \u00dcniversitesi","ror":"https://ror.org/04f81fm77","country_code":"TR","type":"education","lineage":["https://openalex.org/I12700597"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Burak T\u00fcz\u00fcn","raw_affiliation_strings":["Sivas Cumhuriyet University, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Sivas Cumhuriyet University, Turkey","institution_ids":["https://openalex.org/I12700597"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.8041,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.65226131,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":null,"issue":null,"first_page":"21","last_page":"35"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9994999766349792,"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":0.9994999766349792,"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":0.00039999998989515007,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/machine-learning","display_name":"machine learning","score":0.847000002861023},{"id":"https://openalex.org/keywords/deep-learning","display_name":"deep learning","score":1.0},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"computational chemistry","score":0.9470000267028809},{"id":"https://openalex.org/keywords/neural-network","display_name":"artificial neural networks","score":0.699999988079071},{"id":"https://openalex.org/keywords/toxicity-assessment","display_name":"toxicity prediction","score":0.7329999804496765},{"id":"https://openalex.org/keywords/chemical-health-and-safety","display_name":"chemical health and safety","score":0.890999972820282},{"id":"https://openalex.org/keywords/materials-genome-initiative","display_name":"Materials Genome Initiative","score":0.8640000224113464},{"id":"https://openalex.org/keywords/integrated-computational-materials-engineering","display_name":"integrated computational materials engineering","score":0.9819999933242798},{"id":"https://openalex.org/keywords/materials-informatics","display_name":"materials informatics","score":0.4569999873638153}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5776147246360779},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4833942949771881},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3927302360534668},{"id":"https://openalex.org/C188147891","wikidata":"https://www.wikidata.org/wiki/Q147638","display_name":"Cognitive science","level":1,"score":0.3644521236419678},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3372398018836975},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.20392963290214539}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.4018/979-8-3693-1335-0.ch002","doi":"https://doi.org/10.4018/979-8-3693-1335-0.ch002","is_oa":false,"landing_page_url":"https://doi.org/10.4018/979-8-3693-1335-0.ch002","pdf_url":null,"source":{"id":"https://openalex.org/S4210223920","display_name":"Advances in civil and industrial engineering book series","issn_l":"2326-6139","issn":["2326-6139","2326-6155"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","norway-1"],"host_organization":"https://openalex.org/P4310320424","host_organization_name":"IGI Global","host_organization_lineage":["https://openalex.org/P4310320424"],"host_organization_lineage_names":["IGI Global"],"type":"book series"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Advances in Civil and Industrial Engineering","raw_type":"book-chapter"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":44,"referenced_works":["https://openalex.org/W875826518","https://openalex.org/W1985404670","https://openalex.org/W2003624281","https://openalex.org/W2015797475","https://openalex.org/W2034691125","https://openalex.org/W2062063170","https://openalex.org/W2077553701","https://openalex.org/W2091731476","https://openalex.org/W2148950790","https://openalex.org/W2296974127","https://openalex.org/W2332797094","https://openalex.org/W2419175238","https://openalex.org/W2509639622","https://openalex.org/W2531274738","https://openalex.org/W2543401353","https://openalex.org/W2578240541","https://openalex.org/W2582187633","https://openalex.org/W2593439307","https://openalex.org/W2604192278","https://openalex.org/W2672601671","https://openalex.org/W2726670313","https://openalex.org/W2736506089","https://openalex.org/W2800000557","https://openalex.org/W2843555282","https://openalex.org/W2887896328","https://openalex.org/W2889393096","https://openalex.org/W2891022623","https://openalex.org/W2910979794","https://openalex.org/W2919115771","https://openalex.org/W2942557804","https://openalex.org/W2946957394","https://openalex.org/W2952562136","https://openalex.org/W2980418709","https://openalex.org/W2983280015","https://openalex.org/W2994524200","https://openalex.org/W2995695454","https://openalex.org/W3000948888","https://openalex.org/W3016023339","https://openalex.org/W3043592821","https://openalex.org/W3044399200","https://openalex.org/W3093932484","https://openalex.org/W3198350258","https://openalex.org/W4283392904","https://openalex.org/W4300537282"],"related_works":["https://openalex.org/W3093932484","https://openalex.org/W4410955873","https://openalex.org/W4307019694","https://openalex.org/W7137415736","https://openalex.org/W4414012442","https://openalex.org/W3189264902","https://openalex.org/W7154911114","https://openalex.org/W7166183698","https://openalex.org/W4405882537","https://openalex.org/W6949096605"],"abstract_inverted_index":{"Machine":[0],"learning":[1,37],"(ML),":[2],"coined":[3],"by":[4],"Arthur":[5],"Samuel":[6],"in":[7,14,60,67,86,113],"1959,":[8],"is":[9],"now":[10],"a":[11,39],"versatile":[12],"tool":[13],"various":[15],"fields":[16],"like":[17,47,130],"data":[18,30,109,141],"mining,":[19],"computer":[20,89],"vision,":[21],"and":[22,50,54,70,77,88,97,103,124,139],"medical":[23],"diagnosis.":[24],"It":[25],"builds":[26],"models":[27],"from":[28],"training":[29],"for":[31],"predictions":[32],"without":[33],"explicit":[34],"programming.":[35],"Deep":[36],"(DL),":[38],"subset":[40],"of":[41,95],"machine":[42],"learning,":[43],"utilizes":[44],"neural":[45],"networks":[46],"DNN,":[48],"CNN,":[49],"RNN.":[51],"In":[52,117],"health":[53,69],"safety":[55,71],"research,":[56,72],"ML":[57,96,123],"applications":[58],"started":[59],"the":[61,93,131],"mid-1990s,":[62],"focusing":[63],"on":[64],"toxicity.":[65],"Challenges":[66],"chemical":[68],"such":[73],"as":[74],"primitive":[75],"algorithms":[76,104],"skill":[78],"requirements,":[79],"limited":[80],"its":[81],"early":[82],"use.":[83],"Recent":[84],"advancements":[85],"AI":[87,125],"science":[90],"have":[91,105],"highlighted":[92],"significance":[94],"DL.":[98],"Improved":[99],"data,":[100],"computing":[101],"power,":[102],"led":[106],"to":[107],"autonomous":[108,137],"analyses,":[110],"transforming":[111],"solutions":[112],"structural":[114],"engineering":[115,121],"(MPSE).":[116],"integrated":[118],"computational":[119],"materials":[120,132],"(ICME),":[122],"are":[126],"assimilated":[127],"into":[128],"efforts":[129],"genome":[133],"initiative":[134],"(MGI),":[135],"accelerating":[136],"experiments":[138],"improving":[140],"analytics.":[142]},"counts_by_year":[{"year":2025,"cited_by_count":1}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2024-05-07T00:00:00"}