101 citations · 404 across the 12 of their papers we have counts for
4 papers · 1 filter
Accelerating the theoretical study of Li-polysulphide adsorption on single-atom catalysts via machine learning approaches
Eleftherios I. Andritsos, Kevin Rossi
Unlocking the design of Li-S batteries where no shuttle effects appears, and thus their energy storage capacity does not diminish over time, would enable the manufacturing of energ…
Exploring the robust extrapolation of high-dimensional machine learning potentials
Claudio Zeni, Andrea Anelli, Aldo Glielmo +1
We show that, contrary to popular assumptions, predictions from machine learning potentials built upon high-dimensional atom-density representations almost exclusively occur in reg…
Data-driven simulation and characterisation of gold nanoparticle melting
Claudio Zeni, Kevin Rossi, Theodore Pavloudis +4
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields,…
Compact atomic descriptors enable accurate predictions via linear models
Claudio Zeni, Kevin Rossi, Aldo Glielmo +1
We probe the accuracy of linear ridge regression employing a three-body local density representation derived from the atomic cluster expansion. We benchmark the accuracy of this fr…