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Idealized correlations: prediction of solubility of fullerene in organic solvents
Published:
10 December 2018
by MDPI
in MOL2NET'18, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 4th ed.
congress NANOBIOMAT-04: Nanotechnology & Biomaterials Sci. Congress, Jackson & Fargo, USA, 2018
Abstract:
The idealization of correlation is reached via so-called Index of Ideality of Correlation (IIC). The IIC is a mathematical function of two parameters (i) determination coefficient; and (ii) mean absolute error (MAE). Optimal descriptors, which are calculated with simplified molecular input-line entry system (SMILES), obtained via the Monte Carlo optimization that involves the IIC factually have lost ability to provide the overtraining for quantitative structure - property relationships (QSPRs).
Keywords: Nanomaterial; QSPR; Monte Carlo method; Index of Ideality of Correlation
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