Daniel Levy, Siba Smarak Panigrahi, Sékou-Oumar Kaba et al. · deepmind
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.
Accurate forecasting of renewable energy generation is fundamental to enhancing the dynamic performance of modern power grids, especially under high renewable penetration. This paper presents Channel-Time Patch Time-Series Transformer (CT-PatchTST), a novel deep learning model designed to provide long-term, high-fidelity forecasts of wind and solar power. Unlike conventional time-series models, CT-PatchTST captures both temporal dependencies and inter-channel correlations-features that are critical for effective energy storage planning, control, and dispatch. Reliable forecasting enables proactive deployment of energy storage systems (ESSs), helping to mitigate uncertainties in renewable output, reduce system response time, and optimize storage operation based on location-specific flow and voltage conditions. Evaluated on real-world datasets from Denmark's offshore wind, onshore wind, and solar generation, CT-PatchTST outperforms existing methods in both accuracy and robustness. By enabling predictive, data-driven coordination of ESSs across integrated source-grid-load-storage systems, this work contributes to the design of more stable, responsive, and cost-efficient power networks.
Osman Goni Ridwan, Sylvain Pitié, Monish Soundar Raj et al.
In the field of material design, traditional crystal structure prediction approaches require extensive structural sampling through computationally expensive energy minimization methods using either force fields or quantum mechanical simulations. While emerging artificial intelligence (AI) generative models have shown great promise in generating realistic crystal structures more rapidly, most existing models fail to account for the unique symmetries and periodicity of crystalline materials, and they are limited to handling structures with only a few tens of atoms per unit cell. Here, we present a symmetry-informed AI generative approach called Local Environment Geometry-Oriented Crystal Generator (LEGO-xtal) that overcomes these limitations. Our method generates initial structures using AI models trained on an augmented small dataset, and then optimizes them using machine learning structure descriptors rather than traditional energy-based optimization. We demonstrate the effectiveness of LEGO-xtal by expanding from 25 known low-energy sp2 carbon allotropes to over 1,700, all within 0.5 eV/atom of the ground-state energy of graphite. This framework offers a generalizable strategy for the targeted design of materials with modular building blocks, such as metal-organic frameworks and next-generation battery materials.