whole data access

[shijiale0609]

how to get the whole data used in this paper

[rishigurnani]

@shijiale0609 Thanks for your interest in this repo. The sources of each data are listed in the section titled "Data Set and Preparation" of the companion paper. Hope this helps.

[shijiale0609]

Is there any possibility that part of the training data (like DFT) can be shared?

[rishigurnani]

Sure @shijiale0609! A superset of the DFT data used in the polyGNN paper can be found at this link on Khazana.

The following citations are relevant for the data linked above:

1. Huan, T. D.; Mannodi-Kanakkithodi, A.; Kim, C.; Sharma, V.; Pilania, G.; Ramprasad, R. A Polymer Dataset for Accelerated Property Prediction and Design. Sci. Data 2016 31 2016, 3 (1), 1–10. https://doi.org/10.1038/sdata.2016.12.
2. Kuenneth, C.; Rajan, A. C.; Tran, H.; Chen, L.; Kim, C.; Ramprasad, R. Polymer Informatics with Multi-Task Learning. Patterns 2021, 2 (4). https://doi.org/10.1016/j.patter.2021.100238.
3. Gurnani, R.; Kuenneth, C.; Toland, A.; Ramprasad, R. Polymer Informatics at Scale with Multitask Graph Neural Networks. Chem. Mater. 2023, 35 (4), 1560–1567. https://doi.org/10.1021/acs.chemmater.2c02991.

[rishigurnani]

Closing this issue.