相关论文: Towards Symmetry-Aware Generation of Periodic Mate…

Tackling the task of materials generation, we aim to enhance the previously proposed All-atom Diffusion Transformer (ADiT) by introducing SymADiT, a symmetry-aware variant. To do so, we use a representation of materials based on Wyckoff…

Equivariant diffusion models have emerged as the prevailing approach for generating novel crystal materials due to their ability to leverage the physical symmetries of periodic material structures. However, current models do not effectively…

Discovering new solid-state materials requires rapidly exploring the vast space of crystal structures and locating stable regions. Generating stable materials with desired properties and compositions is extremely difficult as we search for…

Generative models for high-quality materials are particularly desirable to make 3D content authoring more accessible. However, the majority of material generation methods are trained on synthetic data. Synthetic data provides precise…

We present a generative modeling framework for atomistic systems that combines score-based diffusion for atomic positions with a novel continuous-time discrete diffusion process for atomic types. This approach enables flexible and…

Machine learning has recently emerged as a powerful tool for generating new molecular and material structures. The success of state-of-the-art models stems from their ability to incorporate physical symmetries, such as translation,…

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly…

Generative models hold the promise of significantly expediting the materials design process when compared to traditional human-guided or rule-based methodologies. However, effectively generating high-quality periodic structures of materials…

Correctly capturing the symmetry transformations of data can lead to efficient models with strong generalization capabilities, though methods incorporating symmetries often require prior knowledge. While recent advancements have been made…

Deep metric learning aims to learn embeddings that contain semantic similarity information among data points. To learn better embeddings, methods to generate synthetic hard samples have been proposed. Existing methods of synthetic hard…

Crystal generative models have shown rapid progress for accelerating the discovery of bulk, periodic materials. However, many material systems such as 2D superconductors, thin film semiconductors, and catalytic surfaces are diperiodic,…

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…

Data-driven machine learning methods have the potential to dramatically accelerate the rate of materials design over conventional human-guided approaches. These methods would help identify or, in the case of generative models, even create…

The application of generative models in crystal structure prediction (CSP) has gained significant attention. Conditional generation--particularly the generation of crystal structures with specified stability or other physical properties has…

Diffusion-based generative models have reformed generative AI, and also enabled new capabilities in the science domain, e.g., fast generation of 3D structures of molecules. In such tasks, there is often a symmetry in the system, identifying…

Generative models show great promise for the inverse design of molecules and inorganic crystals, but remain largely ineffective within more complex structures such as amorphous materials. Here, we present a diffusion model that reliably…

Since the spatially extended periodic parity-time (PT) symmetric potential can possess certain unique properties compared to a single PT cell (with only a pair of coupled gain-loss components), various schemes have been proposed to realize…

n this work, we propose a latent molecular diffusion model that can make the generated 3D molecules rich in diversity and maintain rich geometric features. The model captures the information of the forces and local constraints between atoms…

Material reconstruction from a photograph is a key component of 3D content creation democratization. We propose to formulate this ill-posed problem as a controlled synthesis one, leveraging the recent progress in generative deep networks.…

Exploiting symmetry inherent in data can significantly improve the sample efficiency of a learning procedure and the generalization of learned models. When data clearly reveals underlying symmetry, leveraging this symmetry can naturally…