diff --git a/README.md b/README.md index 7170711..fc30644 100644 --- a/README.md +++ b/README.md @@ -15,4 +15,19 @@ Additional notebooks have been provided to provide more examples and capabilitie 5. [Generating hierarchical fingerprints for performance comparison](https://github.com/NREL/polyID/blob/master/examples/example_hierarchical_fingerprints.ipynb): `examples/example_hierarchical_fingerprints.ipynb` 6. [Predicting with the trained model](https://github.com/NREL/polyID/blob/master/examples/example_predict_with_trained_models.ipynb): `examples/example_predict_with_trained_models.ipynb` -Details for the methods are forthcoming in an upcoming manuscript. +For more details, see the manuscript [PolyID: Artificial Intelligence for Discovering Performance-Advantaged and Sustainable Polymers](https://doi.org/10.1021/acs.macromol.3c00994), _Macromolecules_ 2023. + +## Cite +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} +} +```