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  1. synthetic_coordinates synthetic_coordinates Public

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    Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)

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    Working with molecular structures in pandas DataFrames

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    Forked from chiang-yuan/csh4lmp

    The computational modeling tool for custom atomistic model of calcium-silicate-hydrates (C-S-H)

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    Python package for graph neural networks in chemistry and biology

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