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Browsing by Author "Wilkinson, Simon C"
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Development of a Gaussian Process – Feature Selection Model to Characterise (poly)dimethylsiloxane (Silastic®) Membrane Permeation
Sun, Yi; Hewitt, Mark; Wilkinson, Simon C; Davey, Neil; Adams, Roderick; Gullick, Darren; Moss, Gary (2020-07)Objectives The current study aims to determine the effect of physicochemical descriptor selection on models of polydimethylsiloxane permeation. Methods 2,942 descriptors were calculated for a dataset of 77 chemicals. Data ... -
Model fitting for small skin permeability data sets: hyperparameter optimisation in Gaussian Process Regression
Ashrafi, Parivash; Sun, Yi; Davey, Neil; Adams, Roderick; Wilkinson, Simon C; Moss, Gary Patrick (2018-02-14)Objectives The aim of this study was to investigate how to improve predictions from Gaussian Process models by optimising the model hyperparameters. Methods Optimisation methods, including Grid Search, Conjugate Gradient, ...