{"id":"https://openalex.org/W7125977206","doi":"https://doi.org/10.1186/s13321-026-01151-3","title":"Advancing chemical safety prediction: an integrated GNN framework with DFT-augmented cyclic compound solution","display_name":"Advancing chemical safety prediction: an integrated GNN framework with DFT-augmented cyclic compound solution","publication_year":2026,"publication_date":"2026-01-28","ids":{"openalex":"https://openalex.org/W7125977206","doi":"https://doi.org/10.1186/s13321-026-01151-3","pmid":"https://pubmed.ncbi.nlm.nih.gov/41606695"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-026-01151-3","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-026-01151-3","pdf_url":null,"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://doi.org/10.1186/s13321-026-01151-3","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5078035311","display_name":"Seul Ji Lee","orcid":"https://orcid.org/0000-0002-3864-4018"},"institutions":[{"id":"https://openalex.org/I139264467","display_name":"Seoul National University","ror":"https://ror.org/04h9pn542","country_code":"KR","type":"education","lineage":["https://openalex.org/I139264467"]},{"id":"https://openalex.org/I148751991","display_name":"Sogang University","ror":"https://ror.org/056tn4839","country_code":"KR","type":"education","lineage":["https://openalex.org/I148751991"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Seul Lee","raw_affiliation_strings":["Department of Chemistry, Sogang University, Seoul, 04107, South Korea","Department of Statistics, Seoul National University, Seoul, 08826, South Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Sogang University, Seoul, 04107, South Korea","institution_ids":["https://openalex.org/I148751991"]},{"raw_affiliation_string":"Department of Statistics, Seoul National University, Seoul, 08826, South Korea","institution_ids":["https://openalex.org/I139264467"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036096546","display_name":"Jooyeon Lee","orcid":"https://orcid.org/0009-0006-6888-1715"},"institutions":[{"id":"https://openalex.org/I148751991","display_name":"Sogang University","ror":"https://ror.org/056tn4839","country_code":"KR","type":"education","lineage":["https://openalex.org/I148751991"]},{"id":"https://openalex.org/I197347611","display_name":"Korea University","ror":"https://ror.org/047dqcg40","country_code":"KR","type":"education","lineage":["https://openalex.org/I197347611"]},{"id":"https://openalex.org/I4210161052","display_name":"Korea University","ror":"https://ror.org/05m1gnk07","country_code":"JP","type":"education","lineage":["https://openalex.org/I4210161052"]}],"countries":["JP","KR"],"is_corresponding":false,"raw_author_name":"Jooyeon Lee","raw_affiliation_strings":["Department of Biomedical Engineering, Korea University, Seoul, 02841, South Korea","Department of Chemistry, Sogang University, Seoul, 04107, South Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biomedical Engineering, Korea University, Seoul, 02841, South Korea","institution_ids":["https://openalex.org/I197347611","https://openalex.org/I4210161052"]},{"raw_affiliation_string":"Department of Chemistry, Sogang University, Seoul, 04107, South Korea","institution_ids":["https://openalex.org/I148751991"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5124127780","display_name":"Unghwi Yoon","orcid":null},"institutions":[{"id":"https://openalex.org/I148751991","display_name":"Sogang University","ror":"https://ror.org/056tn4839","country_code":"KR","type":"education","lineage":["https://openalex.org/I148751991"]},{"id":"https://openalex.org/I58716616","display_name":"Korea Institute of Science and Technology","ror":"https://ror.org/05kzfa883","country_code":"KR","type":"facility","lineage":["https://openalex.org/I27494661","https://openalex.org/I2801339556","https://openalex.org/I2801339556","https://openalex.org/I4210144908","https://openalex.org/I4387152098","https://openalex.org/I4387152098","https://openalex.org/I58716616"]},{"id":"https://openalex.org/I88761825","display_name":"Korea University of Science and Technology","ror":"https://ror.org/000qzf213","country_code":"KR","type":"education","lineage":["https://openalex.org/I88761825"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Unghwi Yoon","raw_affiliation_strings":["Department of Chemistry, Sogang University, Seoul, 04107, South Korea","Division of Nano & Information Technology at KIST School, University of Science and Technology (UST), Daejeon, 34113, South Korea","Extreme Materials Research Center, Korea Institute of Science and Technology (KIST), Seoul, 02792, South Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Sogang University, Seoul, 04107, South Korea","institution_ids":["https://openalex.org/I148751991"]},{"raw_affiliation_string":"Division of Nano & Information Technology at KIST School, University of Science and Technology (UST), Daejeon, 34113, South Korea","institution_ids":["https://openalex.org/I88761825"]},{"raw_affiliation_string":"Extreme Materials Research Center, Korea Institute of Science and Technology (KIST), Seoul, 02792, South Korea","institution_ids":["https://openalex.org/I58716616"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056419224","display_name":"Jahyun Koo","orcid":"https://orcid.org/0000-0003-0128-5303"},"institutions":[{"id":"https://openalex.org/I148751991","display_name":"Sogang University","ror":"https://ror.org/056tn4839","country_code":"KR","type":"education","lineage":["https://openalex.org/I148751991"]},{"id":"https://openalex.org/I197347611","display_name":"Korea University","ror":"https://ror.org/047dqcg40","country_code":"KR","type":"education","lineage":["https://openalex.org/I197347611"]},{"id":"https://openalex.org/I4210161052","display_name":"Korea University","ror":"https://ror.org/05m1gnk07","country_code":"JP","type":"education","lineage":["https://openalex.org/I4210161052"]}],"countries":["JP","KR"],"is_corresponding":false,"raw_author_name":"Jahyun Koo","raw_affiliation_strings":["Department of Biomedical Engineering, Korea University, Seoul, 02841, South Korea","Department of Chemistry, Sogang University, Seoul, 04107, South Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biomedical Engineering, Korea University, Seoul, 02841, South Korea","institution_ids":["https://openalex.org/I197347611","https://openalex.org/I4210161052"]},{"raw_affiliation_string":"Department of Chemistry, Sogang University, Seoul, 04107, South Korea","institution_ids":["https://openalex.org/I148751991"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091240626","display_name":"Young Wook Yoon","orcid":null},"institutions":[{"id":"https://openalex.org/I148751991","display_name":"Sogang University","ror":"https://ror.org/056tn4839","country_code":"KR","type":"education","lineage":["https://openalex.org/I148751991"]},{"id":"https://openalex.org/I2802571394","display_name":"Korea Institute of Nuclear Safety","ror":"https://ror.org/04zmybf18","country_code":"KR","type":"facility","lineage":["https://openalex.org/I2802571394"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Young Wook Yoon","raw_affiliation_strings":["Accident Coordination and Training Division, National Institute of Chemical Safety, Daejeon, 34114, South Korea","Department of Chemistry, Sogang University, Seoul, 04107, South Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Accident Coordination and Training Division, National Institute of Chemical Safety, Daejeon, 34114, South Korea","institution_ids":["https://openalex.org/I2802571394"]},{"raw_affiliation_string":"Department of Chemistry, Sogang University, Seoul, 04107, South Korea","institution_ids":["https://openalex.org/I148751991"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078754120","display_name":"Y. Cho","orcid":null},"institutions":[{"id":"https://openalex.org/I148751991","display_name":"Sogang University","ror":"https://ror.org/056tn4839","country_code":"KR","type":"education","lineage":["https://openalex.org/I148751991"]},{"id":"https://openalex.org/I2802571394","display_name":"Korea Institute of Nuclear Safety","ror":"https://ror.org/04zmybf18","country_code":"KR","type":"facility","lineage":["https://openalex.org/I2802571394"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Yoonjae Cho","raw_affiliation_strings":["Accident Coordination and Training Division, National Institute of Chemical Safety, Daejeon, 34114, South Korea","Department of Chemistry, Sogang University, Seoul, 04107, South Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Accident Coordination and Training Division, National Institute of Chemical Safety, Daejeon, 34114, South Korea","institution_ids":["https://openalex.org/I2802571394"]},{"raw_affiliation_string":"Department of Chemistry, Sogang University, Seoul, 04107, South Korea","institution_ids":["https://openalex.org/I148751991"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5124061670","display_name":"Seung-Ryul Hwang","orcid":null},"institutions":[{"id":"https://openalex.org/I148751991","display_name":"Sogang University","ror":"https://ror.org/056tn4839","country_code":"KR","type":"education","lineage":["https://openalex.org/I148751991"]},{"id":"https://openalex.org/I2802571394","display_name":"Korea Institute of Nuclear Safety","ror":"https://ror.org/04zmybf18","country_code":"KR","type":"facility","lineage":["https://openalex.org/I2802571394"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Seung-Ryul Hwang","raw_affiliation_strings":["Accident Coordination and Training Division, National Institute of Chemical Safety, Daejeon, 34114, South Korea","Department of Chemistry, Sogang University, Seoul, 04107, South Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Accident Coordination and Training Division, National Institute of Chemical Safety, Daejeon, 34114, South Korea","institution_ids":["https://openalex.org/I2802571394"]},{"raw_affiliation_string":"Department of Chemistry, Sogang University, Seoul, 04107, South Korea","institution_ids":["https://openalex.org/I148751991"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5122719236","display_name":"Keunhong Jeong","orcid":null},"institutions":[{"id":"https://openalex.org/I148751991","display_name":"Sogang University","ror":"https://ror.org/056tn4839","country_code":"KR","type":"education","lineage":["https://openalex.org/I148751991"]},{"id":"https://openalex.org/I184908088","display_name":"Korea Military Academy","ror":"https://ror.org/024ctqw02","country_code":"KR","type":"education","lineage":["https://openalex.org/I184908088"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Keunhong Jeong","raw_affiliation_strings":["Department of Chemistry, Sogang University, Seoul, 04107, South Korea. doas1mind@kma.ac.kr","Department of Physics and Chemistry, Korea Military Academy, Seoul, 01805, South Korea. doas1mind@kma.ac.kr"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Sogang University, Seoul, 04107, South Korea. doas1mind@kma.ac.kr","institution_ids":["https://openalex.org/I148751991"]},{"raw_affiliation_string":"Department of Physics and Chemistry, Korea Military Academy, Seoul, 01805, South Korea. doas1mind@kma.ac.kr","institution_ids":["https://openalex.org/I184908088"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5122719236"],"corresponding_institution_ids":["https://openalex.org/I148751991","https://openalex.org/I184908088"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.19654513,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"18","issue":"1","first_page":"28","last_page":"28"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.6638000011444092,"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":0.6638000011444092,"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/T11357","display_name":"Risk and Safety Analysis","score":0.06620000302791595,"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/T11053","display_name":"Process Optimization and Integration","score":0.032099999487400055,"subfield":{"id":"https://openalex.org/subfields/2207","display_name":"Control and Systems Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/benchmarking","display_name":"Benchmarking","score":0.559499979019165},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.374099999666214},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.36169999837875366},{"id":"https://openalex.org/keywords/chemical-safety","display_name":"Chemical safety","score":0.32519999146461487},{"id":"https://openalex.org/keywords/notation","display_name":"Notation","score":0.32199999690055847}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7196000218391418},{"id":"https://openalex.org/C86251818","wikidata":"https://www.wikidata.org/wiki/Q816754","display_name":"Benchmarking","level":2,"score":0.559499979019165},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.45750001072883606},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.374099999666214},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.36169999837875366},{"id":"https://openalex.org/C2780465076","wikidata":"https://www.wikidata.org/wiki/Q1069289","display_name":"Chemical safety","level":2,"score":0.32519999146461487},{"id":"https://openalex.org/C45357846","wikidata":"https://www.wikidata.org/wiki/Q2001982","display_name":"Notation","level":2,"score":0.32199999690055847},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.2865000069141388},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.28519999980926514},{"id":"https://openalex.org/C124223222","wikidata":"https://www.wikidata.org/wiki/Q2281940","display_name":"Chemical process","level":2,"score":0.28519999980926514},{"id":"https://openalex.org/C3017997152","wikidata":"https://www.wikidata.org/wiki/Q814610","display_name":"Emergency response","level":2,"score":0.2791000008583069},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.25360000133514404},{"id":"https://openalex.org/C120314980","wikidata":"https://www.wikidata.org/wiki/Q180634","display_name":"Distributed computing","level":1,"score":0.2526000142097473}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1186/s13321-026-01151-3","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-026-01151-3","pdf_url":null,"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:41606695","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41606695","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:doi:10.6084/m9.figshare.c.8318823","is_oa":true,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4406922384","display_name":"Open MIND","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","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Collection"},{"id":"pmh:oai:doaj.org/article:bfee075b64a84436a49388159e7f57d7","is_oa":true,"landing_page_url":"https://doaj.org/article/bfee075b64a84436a49388159e7f57d7","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 18, Iss 1 (2026)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:12922296","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12922296/","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/s13321-026-01151-3","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-026-01151-3","pdf_url":null,"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/G6569122199","display_name":null,"funder_award_id":"RS-2025\u201300519428","funder_id":"https://openalex.org/F4320328359","funder_display_name":"Ministry of Science and ICT, South Korea"},{"id":"https://openalex.org/G7632871271","display_name":null,"funder_award_id":"RS-2023-KH136924","funder_id":"https://openalex.org/F4320322107","funder_display_name":"Korea Health Industry Development Institute"},{"id":"https://openalex.org/G7715497124","display_name":null,"funder_award_id":"RS-2023-00225125","funder_id":"https://openalex.org/F4320328359","funder_display_name":"Ministry of Science and ICT, South Korea"}],"funders":[{"id":"https://openalex.org/F4320322107","display_name":"Korea Health Industry Development Institute","ror":"https://ror.org/00fdzyk40"},{"id":"https://openalex.org/F4320328359","display_name":"Ministry of Science and ICT, South Korea","ror":"https://ror.org/01wpjm123"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":31,"referenced_works":["https://openalex.org/W1975002236","https://openalex.org/W1981368803","https://openalex.org/W1991060448","https://openalex.org/W1993077801","https://openalex.org/W2023271753","https://openalex.org/W2024288450","https://openalex.org/W2034815131","https://openalex.org/W2049996223","https://openalex.org/W2065161617","https://openalex.org/W2086957099","https://openalex.org/W2091981780","https://openalex.org/W2132525235","https://openalex.org/W2317696202","https://openalex.org/W2594183968","https://openalex.org/W2971267910","https://openalex.org/W3007495743","https://openalex.org/W3116202926","https://openalex.org/W3217404601","https://openalex.org/W4240035468","https://openalex.org/W4252578281","https://openalex.org/W4256111885","https://openalex.org/W4309003752","https://openalex.org/W4310273071","https://openalex.org/W4389613023","https://openalex.org/W4400871404","https://openalex.org/W4401199151","https://openalex.org/W4401916766","https://openalex.org/W4405805197","https://openalex.org/W4411342110","https://openalex.org/W4413974234","https://openalex.org/W6888892206"],"related_works":[],"abstract_inverted_index":{"of":[0,135],"0.918":[1],"for":[2,34,65],"these":[3],"traditionally":[4],"challenging":[5],"structures.":[6],"The":[7,30],"model":[8],"was":[9],"integrated":[10,90],"into":[11],"a":[12,61,72,99,103,121],"real-time":[13,104],"prediction":[14,96,105,113],"system":[15,31],"using":[16],"Flask,":[17],"allowing":[18],"users":[19],"to":[20,126,138],"input":[21],"chemical":[22,76,139],"structures":[23],"through":[24],"SMILES":[25],"notation":[26],"or":[27],"direct":[28],"drawing.":[29],"includes":[32],"features":[33],"comparing":[35],"predictions":[36],"with":[37],"experimental":[38],"data":[39],"and":[40,48,79,102],"benchmarking":[41],"against":[42],"common":[43,100],"industrial":[44],"chemicals":[45],"(acetone,":[46],"n-hexane,":[47],"n-decane),":[49],"enhancing":[50,131],"its":[51],"practical":[52,133],"utility":[53],"in":[54,75],"emergency":[55,80],"response":[56,81],"scenarios.":[57],"Our":[58],"approach":[59],"provides":[60,88],"robust,":[62],"unified":[63],"solution":[64],"predicting":[66],"multiple":[67],"safety-critical":[68],"properties":[69],"simultaneously,":[70],"addressing":[71],"crucial":[73],"need":[74],"safety":[77,140],"assessment":[78],"planning.":[82],"SCIENTIFIC":[83],"CONTRIBUTION:":[84],"Overall,":[85],"this":[86],"study":[87],"an":[89],"framework":[91],"that":[92],"deploys":[93],"three":[94],"GNN-based":[95],"models":[97],"within":[98],"architecture":[101],"system.":[106],"For":[107],"cyclic":[108],"compounds,":[109],"which":[110],"exhibit":[111],"systematic":[112],"challenges":[114],"under":[115],"the":[116,132],"GNN":[117],"framework,":[118],"we":[119],"incorporate":[120],"targeted":[122],"alternative":[123],"modeling":[124],"strategy":[125],"improve":[127],"predictive":[128],"reliability,":[129],"thereby":[130],"applicability":[134],"machine-learning":[136],"approaches":[137],"assessment.":[141]},"counts_by_year":[],"updated_date":"2026-05-06T08:25:59.206177","created_date":"2026-01-29T00:00:00"}