Uncertainty estimation by committee models for molecular dynamics and thermodynamic averages. - Giulio Imbalzano; Yongbin Zhuang; Venkat Kapil; Kevin Rossi; Edgar A. Engel; Federico Grasselli; Michele Ceriotti (CoRR, 2020)

Improving Sample and Feature Selection with Principal Covariates Regression. - Rose K. Cersonsky; Benjamin A. Helfrecht; Edgar A. Engel; Michele Ceriotti (CoRR, 2020)

Improving sample and feature selection with principal covariates regression. - Rose K. Cersonsky; Benjamin A. Helfrecht; Edgar A. Engel; Sergei Kliavinek; Michele Ceriotti (Mach. Learn. Sci. Technol., 2021)