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Johannes Kästner

ZnTrack -- Data as Code

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Jan 19, 2024
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Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials

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Dec 03, 2023
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Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments

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Dec 03, 2023
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Predicting Properties of Periodic Systems from Cluster Data: A Case Study of Liquid Water

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Dec 03, 2023
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Transfer learning for chemically accurate interatomic neural network potentials

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Dec 07, 2022
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A Framework and Benchmark for Deep Batch Active Learning for Regression

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Mar 17, 2022
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Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments

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Sep 20, 2021
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Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials

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Sep 15, 2021
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