GitHub - brain-research/mpnn: Open source implementation of "Neural Message Passing for Quantum Chemistry"

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Open source implementation of "Neural Message Passing for Quantum Chemistry"

Apache-2.0 license

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CONTRIBUTING		CONTRIBUTING
LICENSE		LICENSE
README		README
graph_util.py		graph_util.py
mpnn.py		mpnn.py
mpnn_test.py		mpnn_test.py
set2vec.py		set2vec.py
set2vec_test.py		set2vec_test.py

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Open source implementation of "Neural Message Passing for Quantum Chemistry"
(https://arxiv.org/pdf/1704.01212.pdf). Currently only contains the model class
definition and some unit tests. Future release will contain a qm9 dataset reader
and basic trainer.

The default hparams will get reasonable performance on all targets, but the
numbers reported in the paper were done with a separate hyperparameter search
w/ 50 trials on each target.

Disclaimer: This is not an official Google product.