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Michael Rieger

Publications and source records attributed to Michael Rieger.

2 recordsLinked to original sources

The autofeat Python Library for Automated Feature Engineering and Selection

This paper describes the autofeat Python library, which provides scikit-learn style linear regression and classification models with automated feature engineering and selection capabilities. Complex non-linear machine learning models, such as neural networks, are in practice often difficult to train and even harder to explain to non-statisticians, who require transparent analysis results as a basis for important business decisions. While linear models are efficient and intuitive, they generally provide lower prediction accuracies. Our library provides a multi-step feature engineering and selection process, where first a large pool of non-linear features is generated, from which then a small and robust set of meaningful features is selected, which improve the prediction accuracy of a linear model while retaining its interpretability.

cs.LG

Effect of surface nanostructure on temperature programmed reaction spectroscopy: First-principles kinetic Monte Carlo simulations of CO oxidation at RuO2(110)

Using the catalytic CO oxidation at RuO2(110) as a showcase, we employ first-principles kinetic Monte Carlo simulations to illustrate the intricate effects on temperature programmed reaction spectroscopy data brought about by the mere correlations between the locations of the active sites at a nanostructured surface. Even in the absence of lateral interactions, this nanostructure alone can cause inhomogeneities that cannot be grasped by prevalent mean-field data analysis procedures, which thus lead to wrong conclusions on the reactivity of the different surface species.

cond-mat.mtrl-sci