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05/02/2023
Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles
Neural networks (NNs) often assign high confidence to their predictions,...
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03/11/2023
Prefix-tree Decoding for Predicting Mass Spectra from Molecules
Computational predictions of mass spectra from molecules have enabled th...
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09/08/2021
Machine learning modeling of family wide enzyme-substrate specificity screens
Biocatalysis is a promising approach to sustainably synthesize pharmaceu...
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06/15/2020