PolyIDTM provides a framework for building, training, and predicting polymer properities using graph neural networks. The codes leverages nfp, for building tensorflow-based message-passing neural networ, and m2p, for building polymer structures. The notebooks have been provided that demonstrate how to: (1) build polymer structures from a polymer database and split into a training/validation and test set, (2) train a message passing neural network from using the trainining/validation set, and (3) evaluate the trained network on the test set. These three notebooks follow the methodology used in the forthcoming publication.
examples/1_generate_polymer_structures.ipynb
examples/2_generate_and_train_models.ipynb
examples/3_evaluate_model_performance_and_DoV.ipynb
Additional notebooks have been provided to provide more examples and capabilities of the PolyID code base.
examples/example_determine_domain-of-validity.ipynb
examples/example_hierarchical_fingerprints.ipynb
examples/example_predict_with_trained_models.ipynb
For more details, see the manuscript PolyID: Artificial Intelligence for Discovering Performance-Advantaged and Sustainable Polymers, Macromolecules 2023.
If you use PolyID in your work, please cite
@article{wilson2023polyid,
title={PolyID: Artificial Intelligence for Discovering Performance-Advantaged and Sustainable Polymers},
author={Wilson, A Nolan and St John, Peter C and Marin, Daniela H and Hoyt, Caroline B and Rognerud, Erik G and Nimlos, Mark R and Cywar, Robin M and Rorrer, Nicholas A and Shebek, Kevin M and Broadbelt, Linda J and Beckham, Gregg T and Crowley, Michael F},
journal={Macromolecules},
volume={56},
number={21},
pages={8547--8557},
year={2023},
publisher={ACS Publications}
}