{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,5]],"date-time":"2026-08-05T05:41:57Z","timestamp":1785908517315,"version":"3.56.0"},"reference-count":56,"publisher":"AIP Publishing","issue":"19","funder":[{"DOI":"10.13039\/501100001843","name":"Science and Engineering Research Board","doi-asserted-by":"publisher","award":["CRG\/2022\/003033"],"award-info":[{"award-number":["CRG\/2022\/003033"]}],"id":[{"id":"10.13039\/501100001843","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001412","name":"Council of Scientific and Industrial Research, India","doi-asserted-by":"publisher","award":["01(2998)\/19\/EMR-II"],"award-info":[{"award-number":["01(2998)\/19\/EMR-II"]}],"id":[{"id":"10.13039\/501100001412","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2023,5,21]]},"abstract":"<jats:p>The application of Machine Learning (ML) algorithms in chemical sciences, particularly computational chemistry, is a vastly emerging area of modern research. While many applications of ML techniques have already been in place to use ML based potential energies in various dynamical simulation studies, specific applications are also being successfully tested. In this work, the ML algorithms are tested to calculate the unimolecular dissociation time of benzene\u2013hexachlorobenzene, benzene\u2013trichlorobenzene, and benzene\u2013monochlorobenzene complexes. Three ML algorithms, namely, Decision-Tree-Regression (DTR), Multi-Layer Perceptron, and Support Vector Regression are considered. The algorithms are trained with simulated dissociation times as functions (attributes) of complexes\u2019 intramolecular and intermolecular vibrational energies. The simulation data are used for an excitation temperature of 1500\u00a0K. Considering that the converged result is obtained with 1500 trajectories, an ML algorithm trained with 700 simulation points provides the same dissociation rate constant within statistical uncertainty as obtained from the converged 1500 trajectory result. The DTR algorithm is also used to predict 1000\u00a0K simulation results using 1500\u00a0K simulation data.<\/jats:p>","DOI":"10.1063\/5.0139864","type":"journal-article","created":{"date-parts":[[2023,5,15]],"date-time":"2023-05-15T10:22:48Z","timestamp":1684146168000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":3,"title":["Unimolecular dissociation of C6H6\u2013C6H5Cl, C6H6\u2013C6H3Cl3, and C6H6\u2013C6Cl6 complexes using machine learning approach"],"prefix":"10.1063","volume":"158","author":[{"ORCID":"https:\/\/orcid.org\/0009-0001-9904-8594","authenticated-orcid":false,"given":"Basudha","family":"Deb","sequence":"first","affiliation":[{"name":"Department of Chemistry, National Institute of Technology Meghalaya 1 , Shillong 793003, Meghalaya, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4392-8082","authenticated-orcid":false,"given":"S. R. Ngamwal","family":"Anal","sequence":"additional","affiliation":[{"name":"Department of Computer Science and Engineering, National Institute of Technology Meghalaya 2 , Shillong 793003, Meghalaya, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0005-8158-390X","authenticated-orcid":false,"given":"Himashree","family":"Mahanta","sequence":"additional","affiliation":[{"name":"Department of Chemistry, National Institute of Technology Meghalaya 1 , Shillong 793003, Meghalaya, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6926-9487","authenticated-orcid":false,"family":"Yogita","sequence":"additional","affiliation":[{"name":"Department of Computer Science and Engineering, National Institute of Technology Meghalaya 2 , Shillong 793003, Meghalaya, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7074-1232","authenticated-orcid":false,"given":"Amit Kumar","family":"Paul","sequence":"additional","affiliation":[{"name":"Department of Chemistry, National Institute of Technology Meghalaya 1 , Shillong 793003, Meghalaya, India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2023,5,15]]},"reference":[{"key":"2023081109512730900_c1","doi-asserted-by":"publisher","first-page":"436","DOI":"10.1038\/nature14539","volume":"521","year":"2015","journal-title":"Nature"},{"key":"2023081109512730900_c2","doi-asserted-by":"publisher","first-page":"85","DOI":"10.1016\/j.neunet.2014.09.003","volume":"61","year":"2015","journal-title":"Neural Networks"},{"key":"2023081109512730900_c3","doi-asserted-by":"publisher","first-page":"469","DOI":"10.1038\/nature26000","volume":"555","year":"2018","journal-title":"Nature"},{"key":"2023081109512730900_c4","doi-asserted-by":"publisher","first-page":"4308","DOI":"10.1038\/ncomms5308","volume":"5","year":"2014","journal-title":"Nat. Commun."},{"key":"2023081109512730900_c5","doi-asserted-by":"publisher","first-page":"eabb6987","DOI":"10.1126\/sciadv.abb6987","volume":"6","year":"2020","journal-title":"Sci. Adv."},{"key":"2023081109512730900_c6","doi-asserted-by":"publisher","first-page":"9997","DOI":"10.1038\/s41598-019-46420-4","volume":"9","year":"2019","journal-title":"Sci. Rep."},{"key":"2023081109512730900_c7","doi-asserted-by":"publisher","first-page":"5850","DOI":"10.1038\/s41598-020-62712-6","volume":"10","year":"2020","journal-title":"Sci. Rep."},{"key":"2023081109512730900_c8","first-page":"701","year":"2014"},{"key":"2023081109512730900_c9","volume-title":"Probabilistic Robotics","year":"2005"},{"key":"2023081109512730900_c10","volume-title":"Moneyball: The Art of Winning an Unfair Game","year":"2003"},{"key":"2023081109512730900_c11","doi-asserted-by":"publisher","first-page":"4125","DOI":"10.1038\/s41467-020-17844-8","volume":"11","year":"2020","journal-title":"Nat. Commun."},{"key":"2023081109512730900_c12","doi-asserted-by":"publisher","first-page":"9816","DOI":"10.1021\/acs.chemrev.1c00107","volume":"121","year":"2021","journal-title":"Chem. Rev."},{"key":"2023081109512730900_c13","doi-asserted-by":"publisher","first-page":"2641","DOI":"10.1021\/acs.jctc.0c01112","volume":"17","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"2023081109512730900_c14","doi-asserted-by":"publisher","first-page":"843","DOI":"10.1007\/s00249-011-0700-9","volume":"40","year":"2011","journal-title":"Eur. Biophys. J."},{"key":"2023081109512730900_c15","doi-asserted-by":"publisher","first-page":"27","DOI":"10.1016\/s0065-3233(03)66002-x","volume":"66","year":"2003","journal-title":"Adv. Protein Chem."},{"key":"2023081109512730900_c16","doi-asserted-by":"publisher","first-page":"e1327","DOI":"10.1002\/wcms.1327","volume":"8","year":"2018","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"2023081109512730900_c17","doi-asserted-by":"publisher","first-page":"184107","DOI":"10.1063\/5.0004635","volume":"152","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2023081109512730900_c18","doi-asserted-by":"publisher","first-page":"074106","DOI":"10.1063\/1.3553717","volume":"134","year":"2011","journal-title":"J. Chem. Phys."},{"key":"2023081109512730900_c19","doi-asserted-by":"publisher","first-page":"054112","DOI":"10.1063\/1.4817187","volume":"139","year":"2013","journal-title":"J. Chem. Phys."},{"key":"2023081109512730900_c20","doi-asserted-by":"publisher","first-page":"183001","DOI":"10.1088\/0953-8984\/26\/18\/183001","volume":"26","year":"2014","journal-title":"J. Phys.: Condens. Matter"},{"key":"2023081109512730900_c21","doi-asserted-by":"publisher","first-page":"1032","DOI":"10.1002\/qua.24890","volume":"115","year":"2015","journal-title":"Int. J. Quantum Chem."},{"key":"2023081109512730900_c22","doi-asserted-by":"publisher","first-page":"2087","DOI":"10.1021\/acs.jctc.5b00099","volume":"11","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"2023081109512730900_c23","doi-asserted-by":"publisher","first-page":"801","DOI":"10.1021\/acs.jpca.1c10417","volume":"126","year":"2022","journal-title":"J. Phys. Chem. A"},{"key":"2023081109512730900_c24","doi-asserted-by":"publisher","first-page":"134116","DOI":"10.1063\/5.0084535","volume":"156","year":"2022","journal-title":"J. Chem. Phys."},{"key":"2023081109512730900_c25","doi-asserted-by":"publisher","first-page":"6631","DOI":"10.1021\/acs.jpca.5b03897","volume":"119","year":"2015","journal-title":"J. Phys. Chem. A"},{"key":"2023081109512730900_c26","doi-asserted-by":"publisher","first-page":"3415","DOI":"10.1063\/1.445217","volume":"78","year":"1983","journal-title":"J. Chem. Phys."},{"key":"2023081109512730900_c27","doi-asserted-by":"publisher","first-page":"11074","DOI":"10.1021\/jp072121s","volume":"111","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"2023081109512730900_c28","doi-asserted-by":"publisher","first-page":"8907","DOI":"10.1021\/acs.jpca.0c06677","volume":"124","year":"2020","journal-title":"J. Phys. Chem. A"},{"key":"2023081109512730900_c29","doi-asserted-by":"publisher","first-page":"5453","DOI":"10.1063\/1.446653","volume":"80","year":"1984","journal-title":"J. Chem. Phys."},{"key":"2023081109512730900_c30","doi-asserted-by":"publisher","first-page":"6059","DOI":"10.1063\/1.454498","volume":"88","year":"1988","journal-title":"J. Chem. Phys."},{"key":"2023081109512730900_c31","doi-asserted-by":"publisher","first-page":"044306","DOI":"10.1063\/1.4906232","volume":"142","year":"2015","journal-title":"J. Chem. Phys."},{"key":"2023081109512730900_c32","doi-asserted-by":"publisher","first-page":"2517","DOI":"10.1021\/acs.jpca.8b12188","volume":"123","year":"2019","journal-title":"J. Phys. Chem. A"},{"key":"2023081109512730900_c33","doi-asserted-by":"publisher","first-page":"5019","DOI":"10.1021\/acs.jpca.9b02332","volume":"123","year":"2019","journal-title":"J. Phys. Chem. A"},{"key":"2023081109512730900_c34","doi-asserted-by":"publisher","first-page":"116392","DOI":"10.1016\/j.ijms.2020.116392","volume":"456","year":"2020","journal-title":"Int. J. Mass Spectrom."},{"key":"2023081109512730900_c35","doi-asserted-by":"publisher","first-page":"5870","DOI":"10.1021\/acs.jpca.1c01851","volume":"125","year":"2021","journal-title":"J. Phys. Chem. A"},{"key":"2023081109512730900_c36","year":"2009"},{"key":"2023081109512730900_c37","doi-asserted-by":"publisher","first-page":"8843","DOI":"10.1063\/1.471618","volume":"104","year":"1996","journal-title":"J. Chem. Phys."},{"key":"2023081109512730900_c38","doi-asserted-by":"publisher","first-page":"259","DOI":"10.1021\/acs.jpca.1c09073","volume":"126","year":"2022","journal-title":"J. Phys. Chem. A"},{"key":"2023081109512730900_c39","doi-asserted-by":"publisher","first-page":"630","DOI":"10.1016\/j.cplett.2019.06.063","volume":"730","year":"2019","journal-title":"Chem. Phys. Lett."},{"key":"2023081109512730900_c40","doi-asserted-by":"publisher","first-page":"6603","DOI":"10.1021\/jp110799m","volume":"115","year":"2011","journal-title":"J. Phys. Chem. A"},{"key":"2023081109512730900_c41","doi-asserted-by":"publisher","first-page":"176","DOI":"10.1016\/s0010-4655(00)00011-4","volume":"130","year":"2000","journal-title":"Comput. Phys. Commun."},{"key":"2023081109512730900_c42","volume-title":"Data Mining with Decision Trees: Theory and Applications","year":"2014"},{"key":"2023081109512730900_c43","volume-title":"Data Mining: Concepts and Techniques","year":"2022"},{"key":"2023081109512730900_c44","doi-asserted-by":"publisher","first-page":"1137","DOI":"10.1016\/j.jss.2010.01.002","volume":"83","year":"2010","journal-title":"J. Syst. Software"},{"key":"2023081109512730900_c45","doi-asserted-by":"publisher","first-page":"980","DOI":"10.1051\/epjconf\/201611402136","volume":"38","year":"2022","journal-title":"IEEE Trans. Power Syst."},{"key":"2023081109512730900_c46","first-page":"2825","volume":"12","year":"2011","journal-title":"J. Mach. Learn. Res."},{"key":"2023081109512730900_c47","volume-title":"Deep Neural Evolution","year":"2020"},{"key":"2023081109512730900_c48","doi-asserted-by":"publisher","first-page":"2295","DOI":"10.1109\/jproc.2017.2761740","volume":"105","year":"2017","journal-title":"Proc. IEEE"},{"key":"2023081109512730900_c49","doi-asserted-by":"publisher","first-page":"335","DOI":"10.1038\/s41583-020-0277-3","volume":"21","year":"2020","journal-title":"Nat. Rev. Neurosci."},{"key":"2023081109512730900_c50","doi-asserted-by":"publisher","first-page":"82","DOI":"10.1016\/j.conb.2019.01.011","volume":"55","year":"2019","journal-title":"Curr. Opin. Neurobiol."},{"key":"2023081109512730900_c51","doi-asserted-by":"crossref","first-page":"67","DOI":"10.1007\/978-1-4302-5990-9_4","article-title":"Support vector regression","volume-title":"Efficient Learning Machines","year":"2015"},{"key":"2023081109512730900_c52","volume-title":"An Introduction to Statistical Learning","year":"2013"},{"key":"2023081109512730900_c53","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.physrep.2019.03.001","volume":"810","year":"2019","journal-title":"Phys. Rep."},{"key":"2023081109512730900_c54","volume-title":"The Elements of Statistical Learning: Data Mining, Inference, and Prediction","year":"2009"},{"key":"2023081109512730900_c55","doi-asserted-by":"publisher","first-page":"117000","DOI":"10.1016\/j.conbuildmat.2019.117000","volume":"230","year":"2020","journal-title":"Constr. Build. Mater."},{"key":"2023081109512730900_c56","doi-asserted-by":"publisher","first-page":"222","DOI":"10.3390\/ani11010222","volume":"11","year":"2021","journal-title":"Animals"}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0139864\/17476591\/194104_1_5.0139864.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0139864\/17476591\/194104_1_5.0139864.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,11]],"date-time":"2023-08-11T09:52:45Z","timestamp":1691747565000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/158\/19\/194104\/2890467\/Unimolecular-dissociation-of-C6H6-C6H5Cl-C6H6"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,5,15]]},"references-count":56,"journal-issue":{"issue":"19","published-print":{"date-parts":[[2023,5,21]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0139864","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2023,5,21]]},"published":{"date-parts":[[2023,5,15]]},"article-number":"194104"}}