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Johannes C. B. Dietschreit

Enhanced sampling of robust molecular datasets with uncertainty-based collective variables

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Feb 06, 2024
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Learning Collective Variables for Protein Folding with Labeled Data Augmentation through Geodesic Interpolation

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Feb 02, 2024
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Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles

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May 02, 2023
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Differentiable Simulations for Enhanced Sampling of Rare Events

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Jan 09, 2023
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