The code to generate the atom_init.json file is missing
YuanbinLiu opened this issue · 3 comments
Dear authors,
how did you get the atom_init.json file? Is there any available code to generate it?
Hi @YuanbinLiu. Thanks for your question.
First, for details of how the atom_init.json file is constructed, please refer to the the SI of the original CGCNN paper by Xie and Grossman. It's a vector of one-hot encodings for the different atom features in Table S2 of the original CGCNN paper.
In our work, the atom_init.json file was taken from the original CGCNN code, after which we made some minor modifications as detailed in the SI of the QMOF Database paper motivated by this comment. You can find our modified atom_init.json here. However, I should emphasize that these changes did not have any noticeable effect on the validation MAE of the model in our case. You can likely use the original atom_init.json file without any appreciable difference in model performance if you prefer.
Thank you so much! this is really helpful.
No problem! I am going to close the issue, but don't hesitate to comment if you have any additional questions. I also found the atom_init.json file of the CGCNN code to be quite cryptic the first time I saw it, but once you try and compare it to Table S2 in the CGCNN paper, it becomes a little clearer what's going on.