Neural Fingerprint Theano

Visual Convolutional Neural Graph Fingerprints in Theano/Lasagne
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Convolutional nets which can take molecular graphs of arbitrary size as input.
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The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.
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Visual Convolutional Neural Graph Fingerprints in Theano/Lasagne
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Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size
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