All-atom Diffusion Transformers for Unified 3D Molecular and Material Generation
Background The All-atom Diffusion Transformer (ADiT) represents a significant advancement in the generative modeling of 3D atomic systems. Unlike traditional models that are tailored specifically for either molecules or materials, ADiT introduces a unified latent diffusion framework capable of jointly generating both periodic materials and non-periodic molecular systems using a single model. This is achieved through a two-stage process: An autoencoder maps unified, all-atom representations of molecules and materials to a shared latent embedding space. ...