Figure 1
From: A pocket-based 3D molecule generative model fueled by experimental electron density
Model architecture. (a) The GAN for generating filler ED based on pocket ED. (b) ED interpretation module for molecule generation. VQ-VAE2 and PixelCNN used for latent space construction and autoregressive sampling, as well as the subsequent process of ED fragment substitution are illustrated. (c) The evaluation framework for generated molecules.
