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physics.comp-ph2023
Generating Minimal Training Sets for Machine Learned Potentials
Jan Finkbeiner, Samuel Tovey, Christian Holm
This letter presents a novel approach for identifying uncorrelated atomic configurations from extensive data sets with a non-standard neural network workflow known as random networ…
physics.comp-ph2021
Efficient Data Selection Methods for the Development of Machine Learned Potentials
Jan Finkbeiner, Samuel Tovey, Christian Holm
We present an investigation into data selection methods for the efficient sampling of configuration space as applied to the development of inter-atomic potentials for scale bridgin…