Each cell in the dataset is saved as a .npy named according to its index(e.g.cell_index.npy). These files are located at:
./src/data/npy_file
- Ensure the configuration settings are properly set in
pre_dataset_config.json - Use
dataset.pyto read all SDF files and prepare the training and test datasets.
- Ensure the configuration settings of the trainig model
config_SDF_VAE.json - The structure of the Convolutional Neural Network (CNN) depends on the resolution of the SDFs. By default, the resolution is set to
$50^3$ , If you change the resolution, you must also adjust the parameters of the last layers to guarantee the same output resolution. - hight recomend GPU mahinve to run the trainig code
main_train_sdf_vae.py, after training, reuse the model byreuse_model.py