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Poster
in
Workshop: From Molecules to Materials: ICLR 2023 Workshop on Machine learning for materials (ML4Materials)

Compositional and elemental descriptors for perovskite materials

Jiri Hostas · Maicon Lourenço · John Garcia · Hatef Shahmohamadi · Alain Tchagang · Karthik Shankar · Venkataraman Thangadurai · Dennis Salahub


Abstract: In this extended abstract we compare the performance of different families of descriptors – \textit{molar composition descriptor, weight composition descriptor and elemental descriptor} – for regression tasks and include examples of a classification task for perovskite oxide materials with general formulas ABO3ABO3, A2BBO6, and AxA1xByB1yO6. The best performance was observed for our elemental descriptor which consisted of A-site and B-site element information on: Shannon’s ionic radius, ideal bond length, electronegativity, van der Waals radius, ionization energy, molar volume, atomic number, and atomic mass. The weight composition descriptor showed superior results over a simpler molar composition descriptor. The results of principal component analysis, regression models with the hyperparameters optimized using an autoML software and Wasserstein autoencoders are briefly discussed for a possible use in inverse materials design.

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