4.5k citations
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Showing 2020Show all
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physics.chem-ph2020★ 4.5k cited
CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is…
stat.ML2020★ 51 cited
ENTMOOT: A Framework for Optimization over Ensemble Tree Models
Alexander Thebelt, Jan Kronqvist, Miten Mistry +3
Gradient boosted trees and other regression tree models perform well in a wide range of real-world, industrial applications. These tree models (i) offer insight into important pred…