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cond-mat.mtrl-sci2024★ 1 cited
Information-entropy-driven generation of material-agnostic datasets for machine-learning interatomic potentials
Aparna P. A. Subramanyam, Danny Perez
In contrast to their empirical counterparts, machine-learning interatomic potentials (MLIAPs) promise to deliver near-quantum accuracy over broad regions of configuration space. Ho…
stat.ML2024
Parameter uncertainties for imperfect surrogate models in the low-noise regime
Thomas D Swinburne, Danny Perez
Bayesian regression determines model parameters by minimizing the expected loss, an upper bound to the true generalization error. However, the loss ignores misspecification, where…