4 papers
Active Learning for Gaussian Process Regression Under Self-Induced Boltzmann Weights
Jixiang Qing, Henry Moss, Matthias Sachs
We consider the active learning problem where the goal is to learn an unknown function with low prediction error under an unknown Boltzmann distribution induced by the function its…
Nonadiabatic reactive scattering of hydrogen on different surface facets of copper
Wojciech G. Stark, Connor L. Box, Matthias Sachs +2
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outc…
Equivariant Representation of Configuration-Dependent Friction Tensors in Langevin Heatbaths
Matthias Sachs, Wojciech G. Stark, Reinhard J. Maurer +1
Dynamics of coarse-grained particle systems derived via the Mori-Zwanzig projection formalism commonly take the form of a (generalized) Langevin equation with configuration-depende…
ACEpotentials.jl: A Julia Implementation of the Atomic Cluster Expansion
William C. Witt, Cas van der Oord, Elena Gelžinytė +10
We introduce ACEpotentials.jl, a Julia-language software package that constructs interatomic potentials from quantum mechanical reference data using the Atomic Cluster Expansion (D…