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dimenet
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DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules…
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cgcnn
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Crystal graph convolutional neural networks for predicting material properties.
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deepmd_on_pytorch
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Reproduce partial features of DeePMD-kit using PyTorch.
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m3gnet
m3gnet PublicForked from materialsvirtuallab/m3gnet
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torchmd
torchmd PublicForked from torchmd/torchmd
End-To-End Molecular Dynamics (MD) Engine using PyTorch
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