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cdvae Public
An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
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gdynet Public
Unsupervised learning of atomic scale dynamics from molecular dynamics.
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cgcnn Public
Crystal graph convolutional neural networks for predicting material properties.
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chemprop Public archive
Forked from chemprop/chempropMessage Passing Neural Networks for Molecule Property Prediction
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