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A feature engineering approach for modeling ternary perovskite target properties by Fourier transforming direct features into the periodic reciprocal crystal lattice

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high_dim_descriptor

Title: A Fourier-transformed feature engineering design for predicting ternary perovskite properties by coupling a two-dimensional convolutional neural network with a support vector machine (Conv2D-SVM)

Authors: *Ericsson Tetteh Chenebuah, Michel Nganbe and Alain Beaudelaire Tchagang

*Corresponding author: echen013@uottawa.ca

Department of Mechanical Engineering, University of Ottawa, 161 Louis-Pasteur, Ottawa, ON, K1N 6N5 Canada

Digital Technologies Research Centre, National Research Council of Canada, 1200 Montréal Road, Ottawa, ON, K1A 0R6 Canada

Cite as: Ericsson Tetteh Chenebuah et al 2023 Mater. Res. Express 10 026301, DOI: 10.1088/2053-1591/acb683 https://iopscience.iop.org/article/10.1088/2053-1591/acb683

Graphical Abstract

Keywords: Perovskite, Fourier transformation, Convolutional Neural Network, Support Vector Machine, Energy bandgap.

graphical abstract

Acknowledgements

This research was supported by the Natural Sciences and Engineering Research Council of Canada [NSERC Discovery Grant number: 210487-180599-2001]; and the National Research Council of Canada (NRC) through its Artificial Intelligence for Design Program led by the Digital Technologies Research Centre.

References

[1] Z. Ren et al., Matter, 5(1), (2022), 314-335. https://doi.org/10.1016/j.matt.2021.11.032

[2] T. Xie and J.C. Grossman, Phys. Rev. Lett. 120(14), (2018), 145301. https://doi.org/10.1103/physrevlett.120.145301

[3] F. Faber et al., IJQC, 115, (2015), 1094-1101. https://doi.org/10.1002/qua.24917

[4] E.T. Chenebuah et al., Mater. Today Commun., 27, (2021), 102462, https://doi.org/10.1016/j.mtcomm.2021.102462

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