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• W4229040274 abstract "Machine learning models can provide fast and accurate predictions of material properties but often lack transparency. Interpretability techniques can be used with black box solutions, or alternatively, models can be created that are directly interpretable. We revisit material datasets used in several works and demonstrate that simple linear combinations of nonlinear basis functions can be created, which have comparable accuracy to the kernel and neural network approaches originally used. Linear solutions can accurately predict the bandgap and formation energy of transparent conducting oxides, the spin states for transition metal complexes, and the formation energy for elpasolite structures. We demonstrate how linear solutions can provide interpretable predictive models and highlight the new insights that can be found when a model can be directly understood from its coefficients and functional form. Furthermore, we discuss how to recognize when intrinsically interpretable solutions may be the best route to interpretability." @default.
• W4229040274 created "2022-05-08" @default.
• W4229040274 creator A5025334398 @default.
• W4229040274 creator A5026929463 @default.
• W4229040274 date "2022-05-06" @default.
• W4229040274 modified "2023-10-16" @default.
• W4229040274 title "Machine learning of material properties: Predictive and interpretable multilinear models" @default.
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• W4229040274 doi "https://doi.org/10.1126/sciadv.abm7185" @default.
• W4229040274 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35522750" @default.
• W4229040274 hasPublicationYear "2022" @default.
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