Bayesian hyperparameter selection and ground-state-enforcing priors are compared for cluster expansions; standard posteriors rarely reproduce DFT ground states, and cone-restricted priors fix this.
Wolverton, First-principles theory of 250 000-atom co- herent alloy microstructure, Modelling and Simulation in Materials Science and Engineering 8, 323 (2000)
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Bayesian Prior Construction for Uncertainty Quantification in First-Principles Statistical Mechanics
Bayesian hyperparameter selection and ground-state-enforcing priors are compared for cluster expansions; standard posteriors rarely reproduce DFT ground states, and cone-restricted priors fix this.