{"id":"https://openalex.org/W4412955911","doi":"https://doi.org/10.1186/s13321-025-01060-x","title":"Prediction model for chemical explosion consequences via multimodal feature fusion","display_name":"Prediction model for chemical explosion consequences via multimodal feature fusion","publication_year":2025,"publication_date":"2025-08-05","ids":{"openalex":"https://openalex.org/W4412955911","doi":"https://doi.org/10.1186/s13321-025-01060-x","pmid":"https://pubmed.ncbi.nlm.nih.gov/40764941"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-025-01060-x","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01060-x","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-01060-x","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-01060-x","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5055332094","display_name":"Yilin Wang","orcid":"https://orcid.org/0000-0003-2212-5747"},"institutions":[{"id":"https://openalex.org/I4210143016","display_name":"Changchun Institute of Technology","ror":"https://ror.org/03r6wam78","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210143016"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yilin Wang","raw_affiliation_strings":["College of Jilin Emergency Management, Changchun Institute of Technology, Changchun, 130012, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Jilin Emergency Management, Changchun Institute of Technology, Changchun, 130012, China","institution_ids":["https://openalex.org/I4210143016"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100335558","display_name":"Beibei Wang","orcid":"https://orcid.org/0000-0002-0639-9118"},"institutions":[{"id":"https://openalex.org/I4210143016","display_name":"Changchun Institute of Technology","ror":"https://ror.org/03r6wam78","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210143016"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Beibei Wang","raw_affiliation_strings":["College of Jilin Emergency Management, Changchun Institute of Technology, Changchun, 130012, China. wangbeibei@ccit.edu.cn"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Jilin Emergency Management, Changchun Institute of Technology, Changchun, 130012, China. wangbeibei@ccit.edu.cn","institution_ids":["https://openalex.org/I4210143016"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100341419","display_name":"Yichen Zhang","orcid":"https://orcid.org/0000-0002-6925-0775"},"institutions":[{"id":"https://openalex.org/I4210143016","display_name":"Changchun Institute of Technology","ror":"https://ror.org/03r6wam78","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210143016"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yichen Zhang","raw_affiliation_strings":["College of Jilin Emergency Management, Changchun Institute of Technology, Changchun, 130012, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Jilin Emergency Management, Changchun Institute of Technology, Changchun, 130012, China","institution_ids":["https://openalex.org/I4210143016"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108053390","display_name":"Jiquan Zhang","orcid":"https://orcid.org/0000-0001-6077-8429"},"institutions":[{"id":"https://openalex.org/I184983240","display_name":"Northeast Normal University","ror":"https://ror.org/02rkvz144","country_code":"CN","type":"education","lineage":["https://openalex.org/I184983240"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jiquan Zhang","raw_affiliation_strings":["School of Environment, Northeast Normal University, Changchun, 130117, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Environment, Northeast Normal University, Changchun, 130117, China","institution_ids":["https://openalex.org/I184983240"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112202575","display_name":"Yijie Song","orcid":null},"institutions":[{"id":"https://openalex.org/I4210143016","display_name":"Changchun Institute of Technology","ror":"https://ror.org/03r6wam78","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210143016"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yijie Song","raw_affiliation_strings":["College of Jilin Emergency Management, Changchun Institute of Technology, Changchun, 130012, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Jilin Emergency Management, Changchun Institute of Technology, Changchun, 130012, China","institution_ids":["https://openalex.org/I4210143016"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5010240403","display_name":"Shuang\u2010Hua Yang","orcid":"https://orcid.org/0000-0003-0717-5009"},"institutions":[{"id":"https://openalex.org/I71052956","display_name":"University of Reading","ror":"https://ror.org/05v62cm79","country_code":"GB","type":"education","lineage":["https://openalex.org/I71052956"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Shuang-Hua Yang","raw_affiliation_strings":["Department of Computer Science, University of Reading, Reading, RG6 6AH, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science, University of Reading, Reading, RG6 6AH, UK","institution_ids":["https://openalex.org/I71052956"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5100335558"],"corresponding_institution_ids":["https://openalex.org/I4210143016"],"apc_list":{"value":2190,"currency":"USD","value_usd":2190},"apc_paid":{"value":2190,"currency":"USD","value_usd":2190},"fwci":0.6819,"has_fulltext":true,"cited_by_count":1,"citation_normalized_percentile":{"value":0.76299213,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":97},"biblio":{"volume":"17","issue":"1","first_page":"118","last_page":"118"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11357","display_name":"Risk and Safety Analysis","score":0.9975000023841858,"subfield":{"id":"https://openalex.org/subfields/1804","display_name":"Statistics, Probability and Uncertainty"},"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/T11357","display_name":"Risk and Safety Analysis","score":0.9975000023841858,"subfield":{"id":"https://openalex.org/subfields/1804","display_name":"Statistics, Probability and Uncertainty"},"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/T13840","display_name":"Chemical Safety and Risk Management","score":0.9896000027656555,"subfield":{"id":"https://openalex.org/subfields/1504","display_name":"Chemical Health and Safety"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.982699990272522,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.710921585559845},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.6597383618354797},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.6307297945022583},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5580475926399231},{"id":"https://openalex.org/keywords/bayes-theorem","display_name":"Bayes' theorem","score":0.5262070298194885},{"id":"https://openalex.org/keywords/transformer","display_name":"Transformer","score":0.5001683235168457},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.48812970519065857},{"id":"https://openalex.org/keywords/naive-bayes-classifier","display_name":"Naive Bayes classifier","score":0.4565455913543701},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4513676166534424},{"id":"https://openalex.org/keywords/predictive-modelling","display_name":"Predictive modelling","score":0.4317711293697357},{"id":"https://openalex.org/keywords/reliability-engineering","display_name":"Reliability engineering","score":0.35506680607795715},{"id":"https://openalex.org/keywords/bayesian-probability","display_name":"Bayesian probability","score":0.2856176495552063},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.16924923658370972}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.710921585559845},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.6597383618354797},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.6307297945022583},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5580475926399231},{"id":"https://openalex.org/C207201462","wikidata":"https://www.wikidata.org/wiki/Q182505","display_name":"Bayes' theorem","level":3,"score":0.5262070298194885},{"id":"https://openalex.org/C66322947","wikidata":"https://www.wikidata.org/wiki/Q11658","display_name":"Transformer","level":3,"score":0.5001683235168457},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.48812970519065857},{"id":"https://openalex.org/C52001869","wikidata":"https://www.wikidata.org/wiki/Q812530","display_name":"Naive Bayes classifier","level":3,"score":0.4565455913543701},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4513676166534424},{"id":"https://openalex.org/C45804977","wikidata":"https://www.wikidata.org/wiki/Q7239673","display_name":"Predictive modelling","level":2,"score":0.4317711293697357},{"id":"https://openalex.org/C200601418","wikidata":"https://www.wikidata.org/wiki/Q2193887","display_name":"Reliability engineering","level":1,"score":0.35506680607795715},{"id":"https://openalex.org/C107673813","wikidata":"https://www.wikidata.org/wiki/Q812534","display_name":"Bayesian probability","level":2,"score":0.2856176495552063},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.16924923658370972},{"id":"https://openalex.org/C165801399","wikidata":"https://www.wikidata.org/wiki/Q25428","display_name":"Voltage","level":2,"score":0.0},{"id":"https://openalex.org/C119599485","wikidata":"https://www.wikidata.org/wiki/Q43035","display_name":"Electrical engineering","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-025-01060-x","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01060-x","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-01060-x","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:40764941","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40764941","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 cheminformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:77f24f4ee9e84e149ed5625d49011f5c","is_oa":true,"landing_page_url":"https://doaj.org/article/77f24f4ee9e84e149ed5625d49011f5c","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","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":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 17, Iss 1, Pp 1-14 (2025)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:12323191","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12323191","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-025-01060-x","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01060-x","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-01060-x","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G4302062350","display_name":null,"funder_award_id":"YDZJ202201ZYTS400","funder_id":"https://openalex.org/F4320327282","funder_display_name":"Department of Science and Technology of Jilin Province"}],"funders":[{"id":"https://openalex.org/F4320327282","display_name":"Department of Science and Technology of Jilin Province","ror":null}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4412955911.pdf","grobid_xml":"https://content.openalex.org/works/W4412955911.grobid-xml"},"referenced_works_count":45,"referenced_works":["https://openalex.org/W1501283731","https://openalex.org/W1947025626","https://openalex.org/W1981276685","https://openalex.org/W2026889834","https://openalex.org/W2054716083","https://openalex.org/W2062063170","https://openalex.org/W2074681440","https://openalex.org/W2077553701","https://openalex.org/W2096590196","https://openalex.org/W2128245586","https://openalex.org/W2149298154","https://openalex.org/W2254433768","https://openalex.org/W2332797094","https://openalex.org/W2441105047","https://openalex.org/W2495542916","https://openalex.org/W2620650715","https://openalex.org/W2726101466","https://openalex.org/W2765962801","https://openalex.org/W2790949014","https://openalex.org/W2816560913","https://openalex.org/W2884947667","https://openalex.org/W2891022623","https://openalex.org/W2900933340","https://openalex.org/W2914605496","https://openalex.org/W2954190914","https://openalex.org/W2990707937","https://openalex.org/W2995303741","https://openalex.org/W3009008904","https://openalex.org/W3028589594","https://openalex.org/W3044399200","https://openalex.org/W3045891926","https://openalex.org/W3094253667","https://openalex.org/W3109766712","https://openalex.org/W3112605362","https://openalex.org/W3171159879","https://openalex.org/W3183729494","https://openalex.org/W3214740101","https://openalex.org/W4230674625","https://openalex.org/W4287250094","https://openalex.org/W4311435809","https://openalex.org/W4319441671","https://openalex.org/W4389068419","https://openalex.org/W4404271563","https://openalex.org/W4404347348","https://openalex.org/W4405315187"],"related_works":["https://openalex.org/W2382340815","https://openalex.org/W1972650408","https://openalex.org/W2551736466","https://openalex.org/W1997566113","https://openalex.org/W3189652131","https://openalex.org/W2908740012","https://openalex.org/W1967793880","https://openalex.org/W2792066564","https://openalex.org/W1186905254","https://openalex.org/W2417174640"],"abstract_inverted_index":{"Abstract":[0],"Chemical":[1],"explosion":[2,93,145,160,257],"accidents":[3],"represent":[4],"a":[5,22,138,177,214,263],"significant":[6],"threat":[7],"to":[8,84],"both":[9,149],"human":[10],"safety":[11,29],"and":[12,28,52,73,92,98,126,140,151,193,238,250],"environmental":[13],"integrity.":[14],"The":[15,58,134,156,188],"accurate":[16],"prediction":[17,132],"of":[18,100,124,128,184,213,229,245,255,259],"such":[19],"incidents":[20],"plays":[21],"pivotal":[23],"role":[24],"in":[25,210,248],"risk":[26],"mitigation":[27],"enhancement":[30],"within":[31],"the":[32,65,86,101,109,182,211,221,227,242,246,252,256],"chemical":[33,154,164,186,196],"industry.":[34],"This":[35,174],"study":[36,175],"proposes":[37],"an":[38,121,230],"innovative":[39],"Bayes-Transformer-SVM":[40,111,178],"model":[41,59,103,112,136,157,179,189,247],"based":[42],"on":[43],"multimodal":[44,215],"feature":[45,236],"fusion,":[46],"integrating":[47],"Quantitative":[48,53],"Structure\u2013Property":[49],"Relationship":[50,55],"(QSPR)":[51],"Property-Consequence":[54],"(QPCR)":[56],"principles.":[57],"utilizes":[60],"molecular":[61],"descriptors":[62],"derived":[63],"from":[64],"Simplified":[66],"Molecular":[67],"Input":[68],"Line":[69],"Entry":[70],"System":[71],"(SMILES)":[72],"Gaussian16":[74,194],"software,":[75],"combined":[76,198],"with":[77,116,148,199],"leakage":[78,200],"condition":[79,201],"parameters,":[80,203],"as":[81],"input":[82],"features":[83],"investigate":[85],"quantitative":[87],"relationship":[88],"between":[89],"these":[90],"factors":[91],"consequences.":[94],"A":[95],"comprehensive":[96],"validation":[97],"evaluation":[99],"constructed":[102,176],"were":[104],"performed.":[105],"Results":[106],"demonstrate":[107],"that":[108,233],"optimized":[110,231],"achieves":[113],"superior":[114],"performance,":[115],"test":[117],"set":[118],"metrics":[119],"reaching":[120],"R":[122],"2":[123],"0.9475":[125],"RMSE":[127],"0.1139,":[129],"outperforming":[130],"alternative":[131],"models.":[133],"developed":[135,153],"offers":[137],"novel":[139],"effective":[141],"approach":[142],"for":[143,163,180],"assessing":[144],"risks":[146,258],"associated":[147],"existing":[150],"newly":[152],"substances.":[155],"enables":[158],"rapid":[159],"consequence":[161],"assessment":[162,254],"storage":[165],"or":[166],"transport":[167],"scenarios,":[168],"supporting":[169,262],"safety-by-design":[170],"frameworks.":[171],"Scientific":[172],"Contributions":[173],"predicting":[181],"consequences":[183],"hazardous":[185],"explosions.":[187],"utilized":[190],"SMILES":[191],"encoding":[192],"quantum":[195],"descriptors,":[197],"scenario":[202],"achieving":[204],"excellent":[205],"performance.":[206],"Its":[207],"core":[208],"lies":[209],"establishment":[212],"fusion":[216],"theoretical":[217],"framework,":[218],"breaking":[219],"through":[220],"limitations":[222],"oftraditional":[223],"cross-modal":[224],"correlation":[225],"analysis;":[226],"development":[228],"architecture":[232],"combines":[234],"Transformer":[235],"extraction":[237],"SVM":[239],"regression;":[240],"highlighting":[241],"potential":[243],"application":[244],"chemoinformatics;":[249],"enabling":[251],"prospective":[253],"unknown":[260],"chemicals,":[261],"safety-oriented":[264],"design":[265],"concept.":[266]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-07-29T09:40:50.615796","created_date":"2025-10-10T00:00:00"}
