The dataset runs with no bugs on chem_tensorflow_gcn.py, but with large error.
The code to generate the dataset is here: https://github.com/B-C-WANG/MoleculeCoordinatesToGraph, but data I used is from VASP (a DFT software).
More details in CHO_on_Pt_dataset.md.
I hope it helps to improve your algorithm.
msftclas
commented
6 years ago
The dataset runs with no bugs on chem_tensorflow_gcn.py, but with large error. The code to generate the dataset is here: https://github.com/B-C-WANG/MoleculeCoordinatesToGraph, but data I used is from VASP (a DFT software). More details in CHO_on_Pt_dataset.md. I hope it helps to improve your algorithm.