Periodic Materials Generation using Text-Guided Joint Diffusion Model

摘要

Equivariant diffusion models have emerged as the prevailing approach for generat-ing novel crystal materials due to their ability to leverage the physical symmetriesof periodic material structures. However, current models do not effectively learn thejoint distribution of atom types, fractional coordinates, and lattice structure of thecrystal material in a cohesive end-to-end diffusion framework. Also, none of thesemodels work under realistic setups, where users specify the desired characteristicsthat the generated structures must match. In this work, we introduce TGDMat, anovel text-guided diffusion model designed for 3D periodic material generation.Our approach integrates global structural knowledge through textual descriptionsat each denoising step while jointly generating atom coordinates, types, and latticestructure using a periodic-E(3)-equivariant graph neural network (GNN). Extensiveexperiments using popular datasets on benchmark tasks reveal that TGDMat out-performs existing baseline methods by a good margin. Notably, for the structureprediction task, with just one generated sample, TGDMat outperforms all baselinemodels, highlighting the importance of text-guided diffusion. Further, in the genera-tion task, TGDMat surpasses all baselines and their text-fusion variants, showcasingthe effectiveness of the joint diffusion paradigm. Additionally, incorporating textualknowledge reduces overall training and sampling computational overhead whileenhancing generative performance when utilizing real-world textual prompts fromexperts. Code is available at https://github.com/kdmsit/TGDMat