SchNetPack 2.0: A neural network toolbox for atomistic machine learning
Schütt, Kristof T, Hessmann, Stefaan S P, Gebauer, Niklas W A, Lederer, Jonas, Gastegger, Michael
Published in arXiv.org (11.12.2022)
Published in arXiv.org (11.12.2022)
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Journal Article
Inverse design of 3d molecular structures with conditional generative neural networks
Gebauer, Niklas W A, Gastegger, Michael, Hessmann, Stefaan S P, Klaus-Robert Müller, Schütt, Kristof T
Published in arXiv.org (22.12.2021)
Published in arXiv.org (22.12.2021)
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Accelerating crystal structure search through active learning with neural networks for rapid relaxations
Hessmann, Stefaan S. P, Schütt, Kristof T, Gebauer, Niklas W. A, Gastegger, Michael, Oguchi, Tamio, Yamashita, Tomoki
Year of Publication 07.08.2024
Year of Publication 07.08.2024
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