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Pushing the Pareto front of band gap and permittivity: ML-guided search for dielectric materials
Meanwhile, we report the first high-purity synthesis and dielectric characterization of Bi2Zr2O7 with a band gap of 2. 27 eV and a permittivity of 20. 5, meeting all target metrics of our multi-objective search.
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.
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