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Add section on computational resource requirements.
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shyuep committed May 15, 2019
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Expand Up @@ -334,6 +334,17 @@ The molecule data set used in this work is the QM9 data set 30 processed by
Faber et al.[6] It contains the B3LYP/6-31G(2df,p)-level DFT calculation
results on 130,462 small organic molecules containing up to 9 heavy atoms.

# Computational requirements

Training: It should be noted that training MEGNet models, like other deep
learning models, is fairly computationally intensive with large datasets. In
our work, we use dedicated GPU resources to train MEGNet models with 100,000
crystals/molecules.

Prediction: Once trained, prediction using MEGNet models are fairly cheap.
For example, the http://megnet.crystals.ai web app runs on a single hobby dyno
on Heroku and provides the prediction for any crystal within seconds.

# References

1. Battaglia, P. W.; Hamrick, J. B.; Bapst, V.; Sanchez-Gonzalez, A.;
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