252 citations · 819 across the 18 of their papers we have counts for
3 papers · 1 filter
On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials
Shuaihua Lu, Luca M. Ghiringhelli, Christian Carbogno +2
Machine-learning (ML) interatomic potentials (IPs) trained on first-principles datasets are becoming increasingly popular since they promise to treat larger system sizes and longer…
Recent advances in the SISSO method and their implementation in the SISSO++ code
Thomas A. R. Purcell, Matthias Scheffler, Luca M. Ghiringhelli
Accurate and explainable artificial-intelligence (AI) models are promising tools for the acceleration of the discovery of new materials, ore new applications for existing materials…
Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models
Daniel T. Speckhard, Christian Carbogno, Luca Ghiringhelli +3
The numerical precision of density-functional-theory (DFT) calculations depends on a variety of computational parameters, one of the most critical being the basis-set size. The ult…