Scalable Diffusion for Materials Generation

TL;DR

This paper introduces UniMat, a scalable diffusion-based model for generating complex crystal structures, improving over previous graph-based methods and aligning better with downstream material discovery goals.

Contribution

The paper presents UniMat, a unified crystal representation and diffusion model that scales to large systems and enhances material generation quality and stability prediction.

Findings

UniMat outperforms previous graph-based approaches in generating high-fidelity crystal structures.

Proposes new metrics linking generation quality to material stability and discovery.

Conditional generation with UniMat scales to millions of structures, surpassing current search methods.

Abstract

Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials. Traditionally, models with explicit structures (e.g., graphs) have been used in modeling structural relationships in scientific data (e.g., atoms and bonds in crystals), but generating structures can be difficult to scale to large and complex systems. Another challenge in generating materials is the mismatch between standard generative modeling metrics and downstream applications. For instance, common metrics such as the reconstruction error do not correlate well with the downstream goal of discovering stable materials. In this work, we tackle the scalability challenge by developing a unified crystal representation that can represent any crystal structure (UniMat), followed by training a diffusion probabilistic model on these UniMat representations. Our empirical results suggest that despite the lack of explicit structure modeling, UniMat can generate high fidelity crystal structures from larger and more complex chemical systems, outperforming previous graph-based approaches under various generative modeling metrics. To better connect the generation quality of materials to downstream applications, such as discovering novel stable materials, we propose additional metrics for evaluating generative models of materials, including per-composition formation energy and stability with respect to convex hulls through decomposition energy from Density Function Theory (DFT). Lastly, we show that conditional generation with UniMat can scale to previously established crystal datasets with up to millions of crystals structures, outperforming random structure search (the current leading method for structure discovery) in discovering new stable materials.