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mpnn's Introduction

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.

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mpnn's Issues

timeline for qm9 dataset reader and basic trainer

Hi, thought you guys had a great paper just wondering what the timeline is for the future release that will contain a qm9 dataset reader and basic trainer because I would like to have a working implementation. Thank you!

@jmgilmer Trying to reach out

@jmgilmer Hi,

I'm trying to figure out why this line appears in the code.

mpnn/set2vec.py

Line 156 in 4a1f0dd

attention_w2 = tf.get_variable(name + "att_W_2", [node_dim, node_dim])

It doesn't appear in the MPNN or vinyalis et al. (2016) Order Matters, as far as I can understand. Can you please correct me or provide clarification as to why include this added attention matrix?

Thank you,
Shi

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