203 citations · 461 across the 14 of their papers we have counts for
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Reconstructing Kernel-based Machine Learning Force Fields with Super-linear Convergence
Stefan Blücher, Klaus-Robert Müller, Stefan Chmiela
Kernel machines have sustained continuous progress in the field of quantum chemistry. In particular, they have proven to be successful in the low-data regime of force field reconst…
Automatic Identification of Chemical Moieties
Jonas Lederer, Michael Gastegger, Kristof T. Schütt +3
In recent years, the prediction of quantum mechanical observables with machine learning methods has become increasingly popular. Message-passing neural networks (MPNNs) solve this…
Super-resolution in Molecular Dynamics Trajectory Reconstruction with Bi-Directional Neural Networks
Ludwig Winkler, Klaus-Robert Müller, Huziel E. Sauceda
Molecular dynamics simulations are a cornerstone in science, allowing to investigate from the system's thermodynamics to analyse intricate molecular interactions. In general, to cr…