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Stefan Doerr

TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations

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Feb 27, 2024
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Machine Learning Coarse-Grained Potentials of Protein Thermodynamics

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Dec 14, 2022
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NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics

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Jan 20, 2022
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TorchMD: A deep learning framework for molecular simulations

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Dec 22, 2020
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Dimensionality reduction methods for molecular simulations

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Nov 02, 2017
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