{"id":"https://openalex.org/W4294992689","doi":"https://doi.org/10.1021/acs.jcim.2c00812","title":"QCforever: A Quantum Chemistry Wrapper for Everyone to Use in Black-Box Optimization","display_name":"QCforever: A Quantum Chemistry Wrapper for Everyone to Use in Black-Box Optimization","publication_year":2022,"publication_date":"2022-09-08","ids":{"openalex":"https://openalex.org/W4294992689","doi":"https://doi.org/10.1021/acs.jcim.2c00812","pmid":"https://pubmed.ncbi.nlm.nih.gov/36074116"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c00812","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00812","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":true,"oa_status":"green","oa_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9518232","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5088601248","display_name":"Masato Sumita","orcid":"https://orcid.org/0000-0002-3506-1028"},"institutions":[{"id":"https://openalex.org/I205401836","display_name":"National Institute for Materials Science","ror":"https://ror.org/026v1ze26","country_code":"JP","type":"facility","lineage":["https://openalex.org/I205401836"]},{"id":"https://openalex.org/I4210126580","display_name":"RIKEN Center for Advanced Intelligence Project","ror":"https://ror.org/03ckxwf91","country_code":"JP","type":"facility","lineage":["https://openalex.org/I4210110652","https://openalex.org/I4210126580"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Masato Sumita","raw_affiliation_strings":["International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science, Tsukuba 305-0044, Japan","RIKEN Center for Advanced Intelligence Project, Tokyo 103-0027, Japan"],"raw_orcid":"https://orcid.org/0000-0002-3506-1028","affiliations":[{"raw_affiliation_string":"International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science, Tsukuba 305-0044, Japan","institution_ids":["https://openalex.org/I205401836"]},{"raw_affiliation_string":"RIKEN Center for Advanced Intelligence Project, Tokyo 103-0027, Japan","institution_ids":["https://openalex.org/I4210126580"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072608872","display_name":"Kei Terayama","orcid":"https://orcid.org/0000-0003-3914-248X"},"institutions":[{"id":"https://openalex.org/I4210126580","display_name":"RIKEN Center for Advanced Intelligence Project","ror":"https://ror.org/03ckxwf91","country_code":"JP","type":"facility","lineage":["https://openalex.org/I4210110652","https://openalex.org/I4210126580"]},{"id":"https://openalex.org/I89630735","display_name":"Yokohama City University","ror":"https://ror.org/0135d1r83","country_code":"JP","type":"education","lineage":["https://openalex.org/I89630735"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Kei Terayama","raw_affiliation_strings":["Graduate School of Medical Life Science, Yokohama City University, Tsurumi-ku, Yokohama 230-0045, Japan","RIKEN Center for Advanced Intelligence Project, Tokyo 103-0027, Japan"],"raw_orcid":"https://orcid.org/0000-0003-3914-248X","affiliations":[{"raw_affiliation_string":"Graduate School of Medical Life Science, Yokohama City University, Tsurumi-ku, Yokohama 230-0045, Japan","institution_ids":["https://openalex.org/I89630735"]},{"raw_affiliation_string":"RIKEN Center for Advanced Intelligence Project, Tokyo 103-0027, Japan","institution_ids":["https://openalex.org/I4210126580"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037758351","display_name":"Ryo Tamura","orcid":"https://orcid.org/0000-0002-0349-358X"},"institutions":[{"id":"https://openalex.org/I205401836","display_name":"National Institute for Materials Science","ror":"https://ror.org/026v1ze26","country_code":"JP","type":"facility","lineage":["https://openalex.org/I205401836"]},{"id":"https://openalex.org/I4210126580","display_name":"RIKEN Center for Advanced Intelligence Project","ror":"https://ror.org/03ckxwf91","country_code":"JP","type":"facility","lineage":["https://openalex.org/I4210110652","https://openalex.org/I4210126580"]},{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Ryo Tamura","raw_affiliation_strings":["Graduate School of Frontier Sciences, The University of Tokyo, Kashiwa 277-8561, Japan","International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science, Tsukuba 305-0044, Japan","RIKEN Center for Advanced Intelligence Project, Tokyo 103-0027, Japan","Research and Services Division of Materials Data and Integrated System, National Institute for Materials Science, Tsukuba 305-0047, Japan"],"raw_orcid":"https://orcid.org/0000-0002-0349-358X","affiliations":[{"raw_affiliation_string":"Graduate School of Frontier Sciences, The University of Tokyo, Kashiwa 277-8561, Japan","institution_ids":["https://openalex.org/I74801974"]},{"raw_affiliation_string":"International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science, Tsukuba 305-0044, Japan","institution_ids":["https://openalex.org/I205401836"]},{"raw_affiliation_string":"RIKEN Center for Advanced Intelligence Project, Tokyo 103-0027, Japan","institution_ids":["https://openalex.org/I4210126580"]},{"raw_affiliation_string":"Research and Services Division of Materials Data and Integrated System, National Institute for Materials Science, Tsukuba 305-0047, Japan","institution_ids":["https://openalex.org/I205401836"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5070597006","display_name":"Koji Tsuda","orcid":"https://orcid.org/0000-0002-4288-1606"},"institutions":[{"id":"https://openalex.org/I205401836","display_name":"National Institute for Materials Science","ror":"https://ror.org/026v1ze26","country_code":"JP","type":"facility","lineage":["https://openalex.org/I205401836"]},{"id":"https://openalex.org/I4210126580","display_name":"RIKEN Center for Advanced Intelligence Project","ror":"https://ror.org/03ckxwf91","country_code":"JP","type":"facility","lineage":["https://openalex.org/I4210110652","https://openalex.org/I4210126580"]},{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Koji Tsuda","raw_affiliation_strings":["Graduate School of Frontier Sciences, The University of Tokyo, Kashiwa 277-8561, Japan","RIKEN Center for Advanced Intelligence Project, Tokyo 103-0027, Japan","Research and Services Division of Materials Data and Integrated System, National Institute for Materials Science, Tsukuba 305-0047, Japan"],"raw_orcid":"https://orcid.org/0000-0002-4288-1606","affiliations":[{"raw_affiliation_string":"Graduate School of Frontier Sciences, The University of Tokyo, Kashiwa 277-8561, Japan","institution_ids":["https://openalex.org/I74801974"]},{"raw_affiliation_string":"RIKEN Center for Advanced Intelligence Project, Tokyo 103-0027, Japan","institution_ids":["https://openalex.org/I4210126580"]},{"raw_affiliation_string":"Research and Services Division of Materials Data and Integrated System, National Institute for Materials Science, Tsukuba 305-0047, Japan","institution_ids":["https://openalex.org/I205401836"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5088601248"],"corresponding_institution_ids":["https://openalex.org/I205401836","https://openalex.org/I4210126580"],"apc_list":null,"apc_paid":null,"fwci":0.5102,"has_fulltext":false,"cited_by_count":10,"citation_normalized_percentile":{"value":0.55912139,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"62","issue":"18","first_page":"4427","last_page":"4434"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9997000098228455,"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":0.9997000098228455,"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":0.9991999864578247,"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/T12327","display_name":"Various Chemistry Research Topics","score":0.987500011920929,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computation","display_name":"Computation","score":0.8230061531066895},{"id":"https://openalex.org/keywords/black-box","display_name":"Black box","score":0.7869781255722046},{"id":"https://openalex.org/keywords/python","display_name":"Python (programming language)","score":0.7116286158561707},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7058252096176147},{"id":"https://openalex.org/keywords/observable","display_name":"Observable","score":0.6843175888061523},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.47237661480903625},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.44394952058792114},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.43788713216781616},{"id":"https://openalex.org/keywords/speedup","display_name":"Speedup","score":0.42510801553726196},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.39760029315948486},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3648761212825775},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.20841971039772034},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.15608757734298706},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.1347840428352356},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.12015378475189209},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.11410489678382874}],"concepts":[{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.8230061531066895},{"id":"https://openalex.org/C94966114","wikidata":"https://www.wikidata.org/wiki/Q29256","display_name":"Black box","level":2,"score":0.7869781255722046},{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.7116286158561707},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7058252096176147},{"id":"https://openalex.org/C32848918","wikidata":"https://www.wikidata.org/wiki/Q845789","display_name":"Observable","level":2,"score":0.6843175888061523},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.47237661480903625},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.44394952058792114},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.43788713216781616},{"id":"https://openalex.org/C68339613","wikidata":"https://www.wikidata.org/wiki/Q1549489","display_name":"Speedup","level":2,"score":0.42510801553726196},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.39760029315948486},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3648761212825775},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.20841971039772034},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.15608757734298706},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.1347840428352356},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.12015378475189209},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.11410489678382874}],"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":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.2c00812","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00812","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:36074116","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36074116","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},{"id":"pmh:oai:pubmedcentral.nih.gov:9518232","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9518232","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:pubmedcentral.nih.gov:9518232","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9518232","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G5680769591","display_name":null,"funder_award_id":"JP22nk0101111","funder_id":"https://openalex.org/F4320311405","funder_display_name":"Japan Agency for Medical Research and Development"}],"funders":[{"id":"https://openalex.org/F4320311405","display_name":"Japan Agency for Medical Research and Development","ror":"https://ror.org/004rtk039"},{"id":"https://openalex.org/F4320320912","display_name":"Ministry of Education, Culture, Sports, Science and Technology","ror":"https://ror.org/048rj2z13"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":55,"referenced_works":["https://openalex.org/W1981276685","https://openalex.org/W1994691541","https://openalex.org/W2027482274","https://openalex.org/W2028054907","https://openalex.org/W2074460884","https://openalex.org/W2080635178","https://openalex.org/W2092273957","https://openalex.org/W2094582918","https://openalex.org/W2106824077","https://openalex.org/W2114704115","https://openalex.org/W2116327492","https://openalex.org/W2150702843","https://openalex.org/W2152276134","https://openalex.org/W2226799981","https://openalex.org/W2257979135","https://openalex.org/W2327600507","https://openalex.org/W2334496531","https://openalex.org/W2415868400","https://openalex.org/W2601081289","https://openalex.org/W2609925169","https://openalex.org/W2613900957","https://openalex.org/W2763220183","https://openalex.org/W2767566827","https://openalex.org/W2788500979","https://openalex.org/W2802872171","https://openalex.org/W2883583109","https://openalex.org/W2903564615","https://openalex.org/W2941665912","https://openalex.org/W2991464623","https://openalex.org/W3017260797","https://openalex.org/W3020638658","https://openalex.org/W3021911166","https://openalex.org/W3026827800","https://openalex.org/W3031363365","https://openalex.org/W3035559885","https://openalex.org/W3036776898","https://openalex.org/W3041540407","https://openalex.org/W3083973785","https://openalex.org/W3097145107","https://openalex.org/W3099305384","https://openalex.org/W3104098743","https://openalex.org/W3116905955","https://openalex.org/W3128426563","https://openalex.org/W3129638015","https://openalex.org/W3168757722","https://openalex.org/W3171062863","https://openalex.org/W3172435227","https://openalex.org/W3177834213","https://openalex.org/W4205469314","https://openalex.org/W4213377513","https://openalex.org/W4220661692","https://openalex.org/W4221066829","https://openalex.org/W4226213487","https://openalex.org/W4229455146","https://openalex.org/W4280566205"],"related_works":["https://openalex.org/W2058965144","https://openalex.org/W2164382479","https://openalex.org/W98480971","https://openalex.org/W2150291671","https://openalex.org/W2027972911","https://openalex.org/W2146343568","https://openalex.org/W2013643406","https://openalex.org/W2157978810","https://openalex.org/W2111089054","https://openalex.org/W1486009489"],"abstract_inverted_index":{"To":[0],"obtain":[1],"observable":[2,102],"physical":[3],"or":[4],"molecular":[5,84,109],"properties":[6,85,110,139],"such":[7],"as":[8,68],"ionization":[9,112],"potential":[10],"and":[11,33,51,86,116],"fluorescent":[12],"wavelength":[13],"with":[14],"quantum":[15],"chemical":[16,87],"(QC)":[17],"computation,":[18],"multi-step":[19,30],"computation":[20,81,106],"manipulated":[21],"by":[22,43,90],"a":[23,36,69,74,96,125],"human":[24],"is":[25],"required.":[26],"Hence,":[27],"automating":[28,104],"the":[29,57,80,105,128,143],"computational":[31],"process":[32,107],"making":[34],"it":[35],"black":[37],"box":[38],"that":[39,137],"can":[40,134],"be":[41],"handled":[42],"anybody":[44],"are":[45,66],"important":[46],"for":[47,99,119,123],"effective":[48],"database":[49],"construction":[50],"fast":[52],"realistic":[53],"material":[54],"design":[55],"through":[56],"framework":[58],"of":[59,82,108,145],"black-box":[60,131],"optimization":[61],"where":[62],"machine":[63],"learning":[64],"algorithms":[65],"introduced":[67],"predictor.":[70],"Here,":[71],"we":[72,133,140],"propose":[73],"Python":[75],"library,":[76],"QCforever,":[77],"to":[78],"automate":[79],"some":[83],"phenomena":[88],"induced":[89],"molecules.":[91],"This":[92],"tool":[93,129],"just":[94],"requires":[95],"molecule":[97],"file":[98],"providing":[100,120],"its":[101],"properties,":[103],"(for":[111],"potential,":[113],"fluorescence,":[114],"etc.)":[115],"output":[117],"analysis":[118],"their":[121],"multi-values":[122],"evaluating":[124],"molecule.":[126],"Incorporating":[127],"in":[130],"optimization,":[132],"explore":[135],"molecules":[136],"have":[138],"desired":[141],"within":[142],"limitation":[144],"QC":[146],"computation.":[147]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":4}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}