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Found 4 papers, 3 papers with code
Metrics for quantifying isotropy in high dimensional unsupervised clustering tasks in a materials context
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.
Random projections and Kernelised Leave One Cluster Out Cross-Validation: Universal baselines and evaluation tools for supervised machine learning for materials properties
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.
Element selection for functional materials discovery by integrated machine learning of elemental contributions to properties
Before specific differences emerge according to the precise ratios of elements in a given crystal structure, a material can be represented by the set of its constituent chemical elements.
Crystal Structure Prediction via Oblivious Local Search
In addition, due to the chemical expertise involved in the parameter-tuning, these approaches can be {\em biased} towards previously-known crystal structures.
Computational Engineering, Finance, and Science
