49 citations · 51 across the 2 of their papers we have counts for
3 papers
An assessment of the structural resolution of various fingerprints commonly used in machine learning
Behnam Parsaeifard, Deb Sankar De, Anders S. Christensen +6
Atomic environment fingerprints are widely used in computational materials science, from machine learning potentials to the quantification of similarities between atomic configurat…
On the role of gradients for machine learning of molecular energies and forces
Anders S. Christensen, O. Anatole von Lilienfeld
The accuracy of any machine learning potential can only be as good as the data used in the fitting process. The most efficient model therefore selects the training data that will y…
Operators in Machine Learning: Response Properties in Chemical Space
Anders S. Christensen, Felix A. Faber, O. Anatole von Lilienfeld
The role of response operators is well established in quantum mechanics. We investigate their use for universal quantum machine learning models of response properties in molecules.…