fig3

Figure 3. Historical roadmap of generative models for molecules (e.g., ChemicalVAE^[19], MolGAN^[21], UniMol^[24]), crystals (e.g., CD-VAE^[26], CrystaLLM^[27], MatterGen^[28]), and catalysts (e.g., TOF-GAN^[29], Diffusion-surface^[30], CatGPT^[31], MAGECS^[32]), covering VAE, GAN, diffusion, and Transformer paradigms. VAE: Variational autoencoder; GAN: generative adversarial network.