3DGrid-VQGAN: SMILES to 3D Grid Reconstruction

In this demo, provide a SMILES to generate a 3D electron density grid of shape 128x128x128 and then the demo uses the 3DGrid-VQGAN model to reconstruct the original grid.

To speed up the visualization process, we reduced the 3D grid size to 48x48x48.

This is just a demo environment; for heavy-duty usage, please visit:
https://github.com/IBM/materials/tree/main/models/3dgrid_vqgan to download the model and run your own experiments.

Please, be aware that long and complex SMILES sequences may take very long time to compute. Consider using simple SMILES molecules in this demo.