IDENTIFICATION AND CHARACTERIZATION OF DIVERSE XYLANASES FROM THERMOPHILIC AND THERMOTOLERANT FUNGI



Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles

Abstract Neural networks (NNs) often assign high confidence to their predictions, even for points far out of distribution, making uncertainty quantification (UQ) a challenge.When they are employed to model interatomic potentials in materials systems, this problem leads to unphysical structures that disrupt simulations, or to biased statistics and d

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