A benchmark study of machine learning methods for molecular electronic transition: Tree‐based ensemble learning versus graph neural network (English)
- New search for: Kang, Beomchang
- New search for: Seok, Chaok
- New search for: Lee, Juyong
- New search for: Kang, Beomchang
- New search for: Seok, Chaok
- New search for: Lee, Juyong
In:
Bulletin of the Korean Chemical Society
;
43
, 3
;
328-335
;
2022
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ISSN:
- Article (Journal) / Electronic Resource
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Title:A benchmark study of machine learning methods for molecular electronic transition: Tree‐based ensemble learning versus graph neural network
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Contributors:
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Published in:Bulletin of the Korean Chemical Society ; 43, 3 ; 328-335
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Publisher:
- New search for: Wiley‐VCH Verlag GmbH & Co. KGaA
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Publication date:2022-03-01
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Size:8 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 43, Issue 3
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 313
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Cover| 2022
- 314
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Masthead| 2022
- 316
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Super‐resolution fluorescence microscopy‐based single‐molecule spectroscopyJeong, Dokyung / Kim, Doory et al. | 2022
- 328
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A benchmark study of machine learning methods for molecular electronic transition: Tree‐based ensemble learning versus graph neural networkKang, Beomchang / Seok, Chaok / Lee, Juyong et al. | 2022
- 336
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Non‐steady‐state enzyme reaction dynamicsKim, Kyungwoo / Song, Sanggeun / Sung, Jaeyoung et al. | 2022
- 343
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Extended kinetic lattice grand canonical Monte Carlo simulation method for transport of multicomponent ion mixtures through a model nanopore systemChoi, Inhyeok / Kim, Namho / Song, Yeonho / Schatz, George C. / Hwang, Hyonseok et al. | 2022
- 355
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Two‐dimensional electronic spectrum simulation of simple photosynthetic complex models with semi‐classical Poisson bracket mapping equationKim, Hyun Woo / Rhee, Young Min et al. | 2022
- 364
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Penetration of C60 into lung surfactant membranes: Molecular dynamics simulation studiesHyun, Jiyeon / Chang, Rakwoo et al. | 2022
- 369
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Polarization dependence of the resonant two‐photon ionization spectra of jet‐cooled (1R,2R)‐(−)‐pseudoephedrineJeong, Changseop / Mishra, Kamal K. / Yun, Jiyeon / Heo, Jiyoung / Kim, Nam Joon et al. | 2022
- 376
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Sensitivity of time‐resolved diffraction data to changes in internuclear distances and atomic positionsJeong, Haeyun / Ki, Hosung / Kim, Jong Goo / Kim, Jungmin / Lee, Yunbeom / Ihee, Hyotcherl et al. | 2022
- 391
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Quaternary ammonium‐based mitochondria targeting anticancer agents with high water solubilityKim, Sangpil / Yoon, Nam Gu / Jana, Batakrishna / Kang, Byoung Heon / Ryu, Ja‐Hyoung et al. | 2022
- 396
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Monolayer assembly of gold nanodots on polyelectrolyte support: A multifunctional electrocatalyst for reduction of oxygen and oxidation of sulfite and nitriteViswanathan, Perumal / Lee, Dohun / Manivannan, Shanmugam / Yim, Taeeun / Kim, Kyuwon et al. | 2022
- 402
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Speciation and quantification of vanadium in vanadium‐enriched apples by liquid chromatography coupled with inductively coupled plasma atomic emission spectrometryNam, Sang‐Ho / Kim, Na‐Young / Park, Eun‐Su / Lee, Yonghoon et al. | 2022
- 407
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Promotion of mitochondrial biogenesis by synthetic 1,2‐ or 1,3‐digallates through activation of an energy sensing networkLee, Taegum / Kim, Mi Kyoung / Chong, Youhoon et al. | 2022
- 412
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Synthesis and biological evaluation of 2‐benzylaminoquinazolin‐4(3H)‐one derivatives as a potential treatment for SARS‐CoV‐2Lee, Jun Young / Shin, Young Sup / Jeon, Sangeun / Lee, Se In / Cho, Jung‐Eun / Myung, Subeen / Jang, Min Seong / Kim, Seungtaek / Song, Jong Hwan / Kim, Hyoung Rae et al. | 2022
- 417
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Peroxidase‐like activity of an azamacrocyclic Ni(II) complexCho, Jang‐Hoon / Kim, Sunghwan / Lee, Hong‐In et al. | 2022
- 421
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Comparison of natural white clay and acid‐activated white clay for removal of Cd(II) ion from aqueous solutionKim, Daeik / Hwang, Sun‐Jin / Ryoo, Keon Sang et al. | 2022
- 429
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Solventless solid‐phase extraction using Zn ion‐imprinted polymer detected by colorimetric methodLee, Yelin / Ahn, Soyoung / Cho, Hansang / Ogunro, Vincent / Bae, Sunyoung et al. | 2022
- 438
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Analysis of coffee bean with laser desorption ionization high‐resolution mass spectrometryCho, Eunji / Acter, Thamina / Uddin, Nizam / Kim, Sunghwan et al. | 2022
- 444
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Identification of organophosphate modifications by high‐resolution mass spectrometryLee, Jun Hyung / Jang, Wooyoung Eric / Park, Ji Hwan / Mohammad, Hazara Begum / Lee, Jin‐Young / Jeong, Woo‐Hyeon / Kim, Min‐Sik et al. | 2022
- 450
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Determination of seed content in red pepper powders by 1H NMR and second‐derivative FT‐IR spectroscopy combined with statistical analysesChoi, Yuri / Hong, Junyoung / Kim, Byung Hee / Ahn, Sangdoo et al. | 2022
- 460
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Limits of the adiabaticity assumption and conditions for improving laser focusing of atomic matter waveLee, Chang Jae et al. | 2022