Higher model accuracy improves uncertainty-error correlation and novelty detection in MLIP UQ, and clustering-enhanced local D-optimality better detects novel environments on heterogeneous datasets.
Liang, et al., Atomic cluster expansion for Pt--Rh catalysts: From ab initio to the simulation of nanoclusters in few steps
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Model Accuracy and Data Heterogeneity Shape Uncertainty Quantification in Machine Learning Interatomic Potentials
Higher model accuracy improves uncertainty-error correlation and novelty detection in MLIP UQ, and clustering-enhanced local D-optimality better detects novel environments on heterogeneous datasets.