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Workshop: AI4Mat-2024: NeurIPS 2024 Workshop on AI for Accelerated Materials Design

SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models

Daniel Levy · Siba Smarak Panigrahi · Oumar Kaba · Qiang Zhu · Michael Galkin · Santiago Miret · Siamak Ravanbakhsh

Keywords: [ Diffusion Model ] [ Symmetry ] [ Crystal ] [ Space Group ]

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Sat 14 Dec 11 a.m. PST — 11:12 a.m. PST
 
presentation: AI4Mat-2024: NeurIPS 2024 Workshop on AI for Accelerated Materials Design
Sat 14 Dec 8:15 a.m. PST — 5:20 p.m. PST

Abstract:

Generating novel crystalline materials has the potential to lead to advancements in fields such as electronics, energy storage, and catalysis. The defining characteristic of crystals is their symmetry, which plays a central role in determining their physical properties. However, existing crystal generation methods either fail to generate materials that display the symmetries of real-world crystals, or simply replicate the symmetry information from examples in a database. To address this limitation, we propose SymmCD, a novel diffusion-based generative model that explicitly incorporates crystallographic symmetry into the generative process. We decompose crystals into two components and learn their joint distribution through diffusion: 1) the asymmetric unit, the smallest subset of the crystal which can generate the whole crystal through symmetry transformations, and; 2) the symmetry transformations needed to be applied to each atom in the asymmetric unit. We also use a novel and interpretable representation for these transformations, enabling generalization across different crystallographic symmetry groups. We showcase the competitive performance of SymmCD on a subset of the Materials Project, obtaining diverse and valid crystals with realistic symmetries and predicted properties.

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