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Tejs Vegge

Graph Neural Network Interatomic Potential Ensembles with Calibrated Aleatoric and Epistemic Uncertainty on Energy and Forces

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May 10, 2023
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Transition1x -- a Dataset for Building Generalizable Reactive Machine Learning Potentials

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Jul 25, 2022
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NeuralNEB -- Neural Networks can find Reaction Paths Fast

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Jul 21, 2022
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Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks

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Jul 13, 2021
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