Learned functional perturbations convert deterministic ML interatomic potentials to probabilistic models trained with CRPS, improving uncertainty calibration over Bayesian baselines on N-body and silica benchmarks.
arXiv preprint arXiv:2407.13994 , year=
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Uncertainty-aware Machine Learning Interatomic Potentials via Learned Functional Perturbations
Learned functional perturbations convert deterministic ML interatomic potentials to probabilistic models trained with CRPS, improving uncertainty calibration over Bayesian baselines on N-body and silica benchmarks.