Heterogeneous Ensemble Enables a Universal Uncertainty Metric for Atomistic Foundation Models

Kavli Affiliate: Wei Gao | First 5 Authors: Kai Liu, Kai Liu, , , | Summary: Universal machine learning interatomic potentials (uMLIPs) are reshaping atomistic simulation as foundation models, delivering near textitab initio accuracy at a fraction of the cost. Yet the lack of reliable, general uncertainty quantification limits their safe, wide-scale use. Here we […]


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