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NREL / nfp

Keras layers for end-to-end learning with rdkit and pymatgen
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support tf.ragged input tensors in graph layers #24

Closed pstjohn closed 1 year ago

pstjohn commented 2 years ago

Currently a work in progress, appears to be blocked by tensorflow/tensorflow#56565. Would allow much more efficient models as we wouldn't need to rely on padded_batch (and have to provide padding values), but could instead use tf.data.experimental.dense_to_ragged_batch.