MF-DCCA between molecular properties and aqueous solubility

Hong Chen, Li Zhu and GuoZhu Jia

Physica A: Statistical Mechanics and its Applications, 2020, vol. 556, issue C

Abstract: In this paper, we propose a framework, based on Multi-Fractal De-trended Fluctuation Cross-Correlation Analysis (MF-DCCA), to investigate the cross-correlation features between the molecular properties and aqueous solubility using the data set of Delaney-processed widely used for Deep Learning (DL). The molecular properties of Minimum Degree, Number of H-Bond Donors, Number of Rings, Number of Rotatable bonds and Polar Surface Area have a weak power-law cross-correlation with aqueous solubility; the Molecular Weight has a weak long-range cross-correlation. Obvious oscillation of long-range cross-correlation captures through a sliding window approach between molecular properties and aqueous solubility based on the pseudo-time series. Experimental comparison of time-varying cross-correlation widths shows that window widths are more robust to time-varying Hurst exponent. This work can provide a reference for reducing the data dimension for neural network molecular property prediction tasks and help in high-accuracy predicting molecular aqueous solubility on DL.

Keywords: MF-DCCA; DL; Power-law cross-correlation; Aqueous solubility (search for similar items in EconPapers)
Date: 2020
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Citations: View citations in EconPapers (2)

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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:556:y:2020:i:c:s0378437120303502

DOI: 10.1016/j.physa.2020.124708

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