{"id":"https://openalex.org/W4292787116","doi":"https://doi.org/10.1021/acs.jcim.2c00997","title":"Correlated RNN Framework to Quickly Generate Molecules with Desired Properties for Energetic Materials in the Low Data Regime","display_name":"Correlated RNN Framework to Quickly Generate Molecules with Desired Properties for Energetic Materials in the Low Data Regime","publication_year":2022,"publication_date":"2022-08-23","ids":{"openalex":"https://openalex.org/W4292787116","doi":"https://doi.org/10.1021/acs.jcim.2c00997","pmid":"https://pubmed.ncbi.nlm.nih.gov/35998331"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c00997","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00997","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/A5100404418","display_name":"Chuan Li","orcid":"https://orcid.org/0000-0002-3971-5914"},"institutions":[{"id":"https://openalex.org/I24185976","display_name":"Sichuan University","ror":"https://ror.org/011ashp19","country_code":"CN","type":"education","lineage":["https://openalex.org/I24185976"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chuan Li","raw_affiliation_strings":["College of Computer Science, Sichuan University, Chengdu610064, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Computer Science, Sichuan University, Chengdu610064, China","institution_ids":["https://openalex.org/I24185976"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101515044","display_name":"Chenghui Wang","orcid":"https://orcid.org/0000-0002-3647-7754"},"institutions":[{"id":"https://openalex.org/I24185976","display_name":"Sichuan University","ror":"https://ror.org/011ashp19","country_code":"CN","type":"education","lineage":["https://openalex.org/I24185976"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chenghui Wang","raw_affiliation_strings":["College of Computer Science, Sichuan University, Chengdu610064, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Computer Science, Sichuan University, Chengdu610064, China","institution_ids":["https://openalex.org/I24185976"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100755311","display_name":"Ming Sun","orcid":"https://orcid.org/0000-0002-5948-2708"},"institutions":[{"id":"https://openalex.org/I24185976","display_name":"Sichuan University","ror":"https://ror.org/011ashp19","country_code":"CN","type":"education","lineage":["https://openalex.org/I24185976"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ming Sun","raw_affiliation_strings":["College of Chemistry, Sichuan University, Chengdu610064, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Chemistry, Sichuan University, Chengdu610064, China","institution_ids":["https://openalex.org/I24185976"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033930356","display_name":"Yan Zeng","orcid":"https://orcid.org/0000-0002-4739-6677"},"institutions":[{"id":"https://openalex.org/I24185976","display_name":"Sichuan University","ror":"https://ror.org/011ashp19","country_code":"CN","type":"education","lineage":["https://openalex.org/I24185976"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yan Zeng","raw_affiliation_strings":["College of Computer Science, Sichuan University, Chengdu610064, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Computer Science, Sichuan University, Chengdu610064, China","institution_ids":["https://openalex.org/I24185976"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100334784","display_name":"Yuan Yuan","orcid":"https://orcid.org/0000-0002-8910-6017"},"institutions":[{"id":"https://openalex.org/I6645349","display_name":"Southwest Minzu University","ror":"https://ror.org/04gaexw88","country_code":"CN","type":"education","lineage":["https://openalex.org/I6645349"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yuan Yuan","raw_affiliation_strings":["College of Management, Southwest University for Nationalities, Chengdu610041, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Management, Southwest University for Nationalities, Chengdu610041, China","institution_ids":["https://openalex.org/I6645349"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070332080","display_name":"Qiaolin Gou","orcid":null},"institutions":[{"id":"https://openalex.org/I24185976","display_name":"Sichuan University","ror":"https://ror.org/011ashp19","country_code":"CN","type":"education","lineage":["https://openalex.org/I24185976"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Qiaolin Gou","raw_affiliation_strings":["College of Chemistry, Sichuan University, Chengdu610064, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Chemistry, Sichuan University, Chengdu610064, China","institution_ids":["https://openalex.org/I24185976"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018206429","display_name":"Guangchuan Wang","orcid":"https://orcid.org/0000-0001-5315-1599"},"institutions":[{"id":"https://openalex.org/I24185976","display_name":"Sichuan University","ror":"https://ror.org/011ashp19","country_code":"CN","type":"education","lineage":["https://openalex.org/I24185976"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Guangchuan Wang","raw_affiliation_strings":["College of Computer Science, Sichuan University, Chengdu610064, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Computer Science, Sichuan University, Chengdu610064, China","institution_ids":["https://openalex.org/I24185976"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100693805","display_name":"Yanzhi Guo","orcid":"https://orcid.org/0000-0003-2087-2757"},"institutions":[{"id":"https://openalex.org/I24185976","display_name":"Sichuan University","ror":"https://ror.org/011ashp19","country_code":"CN","type":"education","lineage":["https://openalex.org/I24185976"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yanzhi Guo","raw_affiliation_strings":["College of Chemistry, Sichuan University, Chengdu610064, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Chemistry, Sichuan University, Chengdu610064, China","institution_ids":["https://openalex.org/I24185976"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5037593812","display_name":"Xuemei Pu","orcid":"https://orcid.org/0000-0002-5519-4258"},"institutions":[{"id":"https://openalex.org/I24185976","display_name":"Sichuan University","ror":"https://ror.org/011ashp19","country_code":"CN","type":"education","lineage":["https://openalex.org/I24185976"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Xuemei Pu","raw_affiliation_strings":["College of Chemistry, Sichuan University, Chengdu610064, China"],"raw_orcid":"https://orcid.org/0000-0002-5519-4258","affiliations":[{"raw_affiliation_string":"College of Chemistry, Sichuan University, Chengdu610064, China","institution_ids":["https://openalex.org/I24185976"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5037593812"],"corresponding_institution_ids":["https://openalex.org/I24185976"],"apc_list":null,"apc_paid":null,"fwci":3.4583,"has_fulltext":false,"cited_by_count":37,"citation_normalized_percentile":{"value":0.94016828,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"62","issue":"20","first_page":"4873","last_page":"4887"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10806","display_name":"Energetic Materials and Combustion","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/2211","display_name":"Mechanics of Materials"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10806","display_name":"Energetic Materials and Combustion","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/2211","display_name":"Mechanics of Materials"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9965999722480774,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9900000095367432,"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/detonation","display_name":"Detonation","score":0.749281644821167},{"id":"https://openalex.org/keywords/chembl","display_name":"chEMBL","score":0.7014043927192688},{"id":"https://openalex.org/keywords/recurrent-neural-network","display_name":"Recurrent neural network","score":0.6188827753067017},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6069073677062988},{"id":"https://openalex.org/keywords/explosive-material","display_name":"Explosive material","score":0.5505318641662598},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.5425544381141663},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.47643357515335083},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.4479029178619385},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.44320759177207947},{"id":"https://openalex.org/keywords/data-set","display_name":"Data set","score":0.42111027240753174},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.26817581057548523},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.26168879866600037},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2545674443244934}],"concepts":[{"id":"https://openalex.org/C203397868","wikidata":"https://www.wikidata.org/wiki/Q786054","display_name":"Detonation","level":3,"score":0.749281644821167},{"id":"https://openalex.org/C63222358","wikidata":"https://www.wikidata.org/wiki/Q6120337","display_name":"chEMBL","level":3,"score":0.7014043927192688},{"id":"https://openalex.org/C147168706","wikidata":"https://www.wikidata.org/wiki/Q1457734","display_name":"Recurrent neural network","level":3,"score":0.6188827753067017},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6069073677062988},{"id":"https://openalex.org/C154238967","wikidata":"https://www.wikidata.org/wiki/Q12870","display_name":"Explosive material","level":2,"score":0.5505318641662598},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.5425544381141663},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.47643357515335083},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.4479029178619385},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.44320759177207947},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.42111027240753174},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.26817581057548523},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.26168879866600037},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2545674443244934},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D053834","descriptor_name":"Explosive Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D053834","descriptor_name":"Explosive Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D053834","descriptor_name":"Explosive Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.2c00997","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00997","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:35998331","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35998331","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":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":76,"referenced_works":["https://openalex.org/W1823519815","https://openalex.org/W1904009522","https://openalex.org/W1914309859","https://openalex.org/W1975147762","https://openalex.org/W1988037271","https://openalex.org/W1991286793","https://openalex.org/W1991731462","https://openalex.org/W1997158162","https://openalex.org/W2032123339","https://openalex.org/W2042739592","https://openalex.org/W2045332123","https://openalex.org/W2064675550","https://openalex.org/W2073123915","https://openalex.org/W2077873244","https://openalex.org/W2092737905","https://openalex.org/W2102246405","https://openalex.org/W2160592148","https://openalex.org/W2165698076","https://openalex.org/W2170973067","https://openalex.org/W2329069563","https://openalex.org/W2466029992","https://openalex.org/W2529996553","https://openalex.org/W2578240541","https://openalex.org/W2610148085","https://openalex.org/W2730628148","https://openalex.org/W2765224015","https://openalex.org/W2773987374","https://openalex.org/W2784006847","https://openalex.org/W2798613236","https://openalex.org/W2802141293","https://openalex.org/W2809254836","https://openalex.org/W2883583109","https://openalex.org/W2897337442","https://openalex.org/W2900694120","https://openalex.org/W2923610432","https://openalex.org/W2925830236","https://openalex.org/W2939314313","https://openalex.org/W2950128007","https://openalex.org/W2953053221","https://openalex.org/W2956961449","https://openalex.org/W2963028280","https://openalex.org/W2964122860","https://openalex.org/W2969450355","https://openalex.org/W2971690404","https://openalex.org/W2989615256","https://openalex.org/W2990351990","https://openalex.org/W2990537780","https://openalex.org/W3000140249","https://openalex.org/W3000630658","https://openalex.org/W3011286504","https://openalex.org/W3012413014","https://openalex.org/W3013657235","https://openalex.org/W3025720524","https://openalex.org/W3033617175","https://openalex.org/W3042826782","https://openalex.org/W3043096321","https://openalex.org/W3043969542","https://openalex.org/W3093008122","https://openalex.org/W3100751385","https://openalex.org/W3103098434","https://openalex.org/W3104255923","https://openalex.org/W3106536628","https://openalex.org/W3116865743","https://openalex.org/W3158860966","https://openalex.org/W3185391990","https://openalex.org/W3192493663","https://openalex.org/W3193959279","https://openalex.org/W3196214900","https://openalex.org/W3201230437","https://openalex.org/W3206458320","https://openalex.org/W3207373390","https://openalex.org/W3209416355","https://openalex.org/W3213151057","https://openalex.org/W4210484158","https://openalex.org/W4281619372","https://openalex.org/W6703301976"],"related_works":["https://openalex.org/W4283757030","https://openalex.org/W2354557029","https://openalex.org/W2043446476","https://openalex.org/W2941985500","https://openalex.org/W2158896723","https://openalex.org/W2361863205","https://openalex.org/W2363907548","https://openalex.org/W2006420800","https://openalex.org/W3115485319","https://openalex.org/W2349405505"],"abstract_inverted_index":{"Motivated":[0],"by":[1,39,75,106],"the":[2,8,13,40,56,65,68,93,101,109,119,128,135,141,166,179,187,195,219,239,243,247],"challenging":[3],"of":[4,32,58,78,191],"deep":[5,27],"learning":[6,28,42,168],"on":[7,19,67,108,171],"low":[9,196],"data":[10,61,71,73,197,248],"regime":[11],"and":[12,182,189,214,246],"urgent":[14],"demand":[15],"for":[16],"intelligent":[17],"design":[18],"highly":[20],"energetic":[21,48,80,111,120,180],"materials,":[22],"we":[23],"explore":[24],"a":[25,51,131,210],"correlated":[26,38],"framework,":[29],"which":[30,92,153],"consists":[31],"three":[33,230],"recurrent":[34],"neural":[35],"networks":[36],"(RNNs)":[37],"transfer":[41,167],"strategy,":[43],"to":[44,84,88,113,118,124,146,160,177,235],"efficiently":[45],"generate":[46,114],"new":[47,207,231],"molecules":[49,87,116,129,181,208,232],"with":[50,130,140,165,224],"high":[52,132],"detonation":[53,133,212,240],"velocity":[54,213],"in":[55,194,238],"case":[57],"very":[59],"limited":[60],"available.":[62],"To":[63],"avoid":[64],"dependence":[66],"external":[69],"big":[70,174],"set,":[72],"augmentation":[74,138],"fragment":[76],"shuffling":[77],"303":[79,110],"compounds":[81,112],"is":[82,104,144,156],"utilized":[83,145],"produce":[85,178],"500,000":[86],"pretrain":[89],"RNN,":[90],"through":[91,152],"model":[94],"can":[95],"learn":[96],"sufficient":[97],"structure":[98],"knowledge.":[99],"Then":[100],"pretrained":[102,142],"RNN":[103],"fine-tuned":[105],"focusing":[107],"7153":[115],"similar":[117],"compounds.":[121],"In":[122,228],"order":[123],"more":[125],"reliably":[126],"screen":[127],"velocity,":[134],"SMILE":[136],"enumeration":[137],"coupled":[139],"knowledge":[143],"build":[147],"an":[148,172],"RNN-based":[149],"prediction":[150],"model,":[151],"R":[154],"2":[155],"boosted":[157],"from":[158],"0.4446":[159],"0.9572.":[161],"The":[162],"comparable":[163,234],"performance":[164],"strategy":[169,193],"based":[170],"existing":[173],"database":[175],"(ChEMBL)":[176],"drug-like":[183],"ones":[184],"further":[185,203],"supports":[186],"effectiveness":[188],"generality":[190],"our":[192],"regime.":[198],"High-precision":[199],"quantum":[200],"mechanics":[201],"calculations":[202],"confirm":[204],"that":[205],"35":[206],"present":[209],"higher":[211],"lower":[215],"synthetic":[216],"accessibility":[217],"than":[218],"classic":[220],"explosive":[221],"RDX,":[222],"along":[223],"good":[225],"thermal":[226],"stability.":[227],"particular,":[229],"are":[233,250],"caged":[236],"CL-20":[237],"velocity.":[241],"All":[242],"source":[244],"codes":[245],"set":[249],"freely":[251],"available":[252],"at":[253],"https://github.com/wangchenghuidream/RNNMGM":[254],".":[255]},"counts_by_year":[{"year":2026,"cited_by_count":7},{"year":2025,"cited_by_count":14},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":2}],"updated_date":"2026-08-02T14:50:37.381335","created_date":"2025-10-10T00:00:00"}