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분자분광학및동력학연구단
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Machine learning approach for describing vibrational solvatochromism

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dc.contributor.authorKwac, Kijeong-
dc.contributor.authorCho, Minhaeng-
dc.date.accessioned2020-12-22T06:32:58Z-
dc.date.accessioned2020-12-22T06:32:58Z-
dc.date.available2020-12-22T06:32:58Z-
dc.date.available2020-12-22T06:32:58Z-
dc.date.created2020-06-29-
dc.date.issued2020-05-
dc.identifier.issn0021-9606-
dc.identifier.urihttps://pr.ibs.re.kr/handle/8788114/8616-
dc.description.abstract© 2020 Author(s). Machine learning is becoming a more and more versatile tool describing condensed matter systems. Here, we employ the feed-forward and the convolutional neural networks to describe the frequency shifts of the amide I mode vibration of N-methylacetamide (NMA) in water. For a given dataset of configurations of an NMA molecule solvated by water, we obtained comparable or improved results for describing vibrational solvatochromic frequency shift with the neural network approach, compared to the previously developed differential evolution algorithm approach. We compared the performance of the atom centered symmetry functions (ACSFs) and simple polynomial functions as descriptors for the solvated system and found that the polynomial function performs better than the ACSFs employed in the description of the amide I vibrational solvatochromism-
dc.language영어-
dc.publisherAmerican Institute of Physics-
dc.titleMachine learning approach for describing vibrational solvatochromism-
dc.typeArticle-
dc.type.rimsART-
dc.identifier.wosid000531339400001-
dc.identifier.scopusid2-s2.0-85084695680-
dc.identifier.rimsid72204-
dc.contributor.affiliatedAuthorKwac, Kijeong-
dc.contributor.affiliatedAuthorCho, Minhaeng-
dc.identifier.doi10.1063/5.0005591-
dc.identifier.bibliographicCitationJournal of Chemical Physics, v.152, no.17, pp.174101-
dc.relation.isPartOfJournal of Chemical Physics-
dc.citation.titleJournal of Chemical Physics-
dc.citation.volume152-
dc.citation.number17-
dc.citation.startPage174101-
dc.description.journalClass1-
dc.description.journalClass1-
dc.description.isOpenAccessN-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
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Center for Molecular Spectroscopy and Dynamics(분자 분광학 및 동력학 연구단) > 1. Journal Papers (저널논문)
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