{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,7]],"date-time":"2026-04-07T19:21:04Z","timestamp":1775589664426,"version":"3.50.1"},"reference-count":47,"publisher":"American Chemical Society (ACS)","issue":"7","license":[{"start":{"date-parts":[[2025,3,28]],"date-time":"2025-03-28T00:00:00Z","timestamp":1743120000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,3,28]],"date-time":"2025-03-28T00:00:00Z","timestamp":1743120000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,3,28]],"date-time":"2025-03-28T00:00:00Z","timestamp":1743120000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100014188","name":"Ministry of Science and ICT, South Korea","doi-asserted-by":"publisher","award":["RS-2024-00337129"],"award-info":[{"award-number":["RS-2024-00337129"]}],"id":[{"id":"10.13039\/501100014188","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,4,14]]},"DOI":"10.1021\/acs.jcim.5c00167","type":"journal-article","created":{"date-parts":[[2025,3,28]],"date-time":"2025-03-28T14:38:02Z","timestamp":1743172682000},"page":"3343-3356","source":"Crossref","is-referenced-by-count":8,"title":["Prediction of Chromatographic Retention Time of a Small Molecule from SMILES Representation Using a Hybrid Transformer-LSTM Model"],"prefix":"10.1021","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6656-1968","authenticated-orcid":true,"given":"Sargol","family":"Mazraedoost","sequence":"first","affiliation":[{"name":"Department of Chemical Engineering","place":["Busan, Republic of Korea"]},{"name":"Pukyong National University","place":["Busan, Republic of Korea"]}]},{"ORCID":"https:\/\/orcid.org\/0009-0001-1958-1525","authenticated-orcid":true,"given":"Hadi","family":"Sedigh Malekroodi","sequence":"additional","affiliation":[{"name":"Industry 4.0 Convergence Bionics Engineering","place":["Busan, Republic of Korea"]},{"name":"Pukyong National University","place":["Busan, Republic of Korea"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6481-2241","authenticated-orcid":true,"given":"Petar","family":"\u017duvela","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering","place":["Busan, Republic of Korea"]},{"name":"Pukyong National University","place":["Busan, Republic of Korea"]}]},{"given":"Myunggi","family":"Yi","sequence":"additional","affiliation":[{"name":"Industry 4.0 Convergence Bionics Engineering","place":["Busan, Republic of Korea"]},{"name":"Pukyong National University","place":["Busan, Republic of Korea"]},{"name":"Major of Biomedical Engineering, Division of Smart Healthcare","place":["Busan, Republic of Korea"]},{"name":"Pukyong National University","place":["Busan, Republic of Korea"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4274-2355","authenticated-orcid":true,"given":"J. Jay","family":"Liu","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering","place":["Busan, Republic of Korea"]},{"name":"Pukyong National University","place":["Busan, Republic of Korea"]},{"name":"Institute of Cleaner Production Technology Pukyong National University, 45, Yongso-Ro, Nam-Gu, Busan 48513, South Korea"}]}],"member":"316","published-online":{"date-parts":[[2025,3,28]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.2217\/17520363.1.1.159"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.chroma.2021.461963"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.aca.2013.08.025"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c00608"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.0c00385"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00246"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.5b02287"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bty590"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.8b05820"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2021.e08563"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/j.jchromb.2022.123132"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1007\/s00216-024-05243-7"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.0c04190"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1039\/D4SC03921A"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.3390\/molecules27196424"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.ymeth.2014.08.005"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-319-27282-5_51"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/j.chroma.2023.464439"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1039\/C7SC02664A"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-019-13680-7"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1038\/nature14539"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.0c04071"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.1c02988"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1039\/D2DD00021K"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/j.chroma.2021.462792"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.3390\/separations9100291"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.1c03250"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.3c03177"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btae084"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","unstructured":"Devlin, J.; Chang, M. W.; Lee, K.; Toutanova, K. BERT: pre-training of deep bidirectional transformers for language understanding. In  Proceedings of the 2019 Conference of the North American Chapter of the Association for Computational Linguistics: Human Language Technologies (NAACL-HLT), 2019, pp 4171\u20134186.10.48550\/arXiv.1810.04805.","DOI":"10.48550\/arXiv.1810.04805"},{"key":"ref32\/cit32","unstructured":"Radford, A.; Narasimhan, K. Improving Language Understanding by Generative Pre-training, 2018."},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-5-7"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1603"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","unstructured":"Chithrananda, S.; Grand, G.; Ramsundar, B. ChemBERTa: large-scale self-supervised pretraining for molecular property prediction. In  NeurIPS 2020 Machine Learning for Molecules Workshop, 2020.10.48550\/arXiv.2010.09885.","DOI":"10.48550\/arXiv.2010.09885"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1111\/j.2517-6161.1964.tb00553.x"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-030-30493-5_79"},{"key":"ref39\/cit39","unstructured":"Bjerrum, E. J. SMILES enumeration as data augmentation for neural network modeling of molecules. 2017, arXiv:1703.07076. arXiv preprint."},{"key":"ref40\/cit40","doi-asserted-by":"publisher","unstructured":"Liu, Y.; Ott, M.; Goyal, N.; Du, J.; Joshi, M.; Chen, D.; Levy, O.; Lewis, M.; Zettlemoyer, L.; Stoyanov, V. RoBERTa: a robustly optimized BERT pretraining approach. In  International Conference on Learning Representations (ICLR 2020), 2019.10.48550\/arXiv.1907.11692.","DOI":"10.48550\/arXiv.1907.11692"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2022.1046524"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2022.103373"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1162\/neco.1997.9.8.1735"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.3390\/app10175841"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","unstructured":"Loshchilov, I.; Hutter, F. Decoupled weight decay regularization. In  International Conference on Learning Representations (ICLR 2019), 2019.10.48550\/arXiv.1711.05101.","DOI":"10.48550\/arXiv.1711.05101"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-022-00613-8"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.5740\/jaoacint.15-101"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1002\/9780470508183"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c00167","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c00167","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,4,14]],"date-time":"2025-04-14T08:50:12Z","timestamp":1744620612000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c00167"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,3,28]]},"references-count":47,"journal-issue":{"issue":"7","published-print":{"date-parts":[[2025,4,14]]}},"alternative-id":["10.1021\/acs.jcim.5c00167"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c00167","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,3,28]]}}}