no code implementations • 25 May 2023 • Samantha Durdy, Michael W. Gaultois, Vladimir Gusev, Danushka Bollegala, Matthew J. Rosseinsky
Using fractional anisotropy, a common method used in medical imaging for comparison, we then expand these measures to examine the average isotropy of a set of clusters.
1 code implementation • 17 Jun 2022 • Samantha Durdy, Michael Gaultois, Vladimir Gusev, Danushka Bollegala, Matthew J. Rosseinsky
We also find that the radial basis function improves the linear separability of chemical datasets in all 10 datasets tested and provide a framework for the application of this function in the LOCO-CV process to improve the outcome of LOCO-CV measurements regardless of machine learning algorithm, choice of metric, and choice of compound representation.