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Hello,
In your paper, I found you use CGCNN as the backbone, and cannot beat the ALIGNN. Just a little curious, why don't you use a newer network as the backbone? Since CGCNN itself does not work so well. Have you done this kind of experiment?
Hi,
In your paper, you used
Hello, and thanks for making this work accessible! I am curious if you can give a bit more detail on the matminer and hMOF datasets you used for your pretraining.
For the data from Matminer, which datasets did you use? If I download everything from Matminer's datasets (https://hackingmaterials.lbl.gov/matminer/dataset_summary.html) and filter for those containing material structure information, I get 614,427 rows, which doesn't match the 152,368 reported in the paper. Does removing duplicates reduce this down to 152,368, or did you only work with a subset of those datasets?
For the data from hMOF, downloading the full hMOF zip file from here (https://mof.tech.northwestern.edu/databases) yields 137,953 CIFs, which doesn't match the 275,907 reported in the paper. Did you include other databases from the MOFXDB?
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