Search Results - Gebauer, Niklas W. A

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    Inverse design of 3d molecular structures with conditional generative neural networks

    Inverse design of 3d molecular structures with conditional generative neural networks by Gebauer, Niklas W A, Gastegger, Michael, Hessmann, Stefaan S P, Müller, Klaus-Robert, Schütt, Kristof T

    Published in Nature communications
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    3D-Scaffold: A Deep Learning Framework to Generate 3D Coordinates of Drug-like Molecules with Desired Scaffolds

    3D-Scaffold: A Deep Learning Framework to Generate 3D Coordinates of Drug-like Molecules with Desired Scaffolds by Joshi, Rajendra P, Gebauer, Niklas W. A, Bontha, Mridula, Khazaieli, Mercedeh, James, Rhema M, Brown, James B, Kumar, Neeraj

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    SchNetPack 2.0: A neural network toolbox for atomistic machine learning

    SchNetPack 2.0: A neural network toolbox for atomistic machine learning by Schütt, Kristof T., Hessmann, Stefaan S. P., Gebauer, Niklas W. A., Lederer, Jonas, Gastegger, Michael

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