mpnn

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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.