相关论文: Periodic Materials Generation using Text-Guided Jo…

Synthetic tabular data generation has attracted growing attention due to its importance for data augmentation, foundation models, and privacy. However, real-world tabular datasets increasingly contain free-form text fields (e.g., reviews or…

Denoising diffusion probabilistic models (DDPMs) (Ho et al. 2020) have shown impressive results on image and waveform generation in continuous state spaces. Here, we introduce Discrete Denoising Diffusion Probabilistic Models (D3PMs),…

Diffusion Probabilistic Models (DPMs) have demonstrated significant potential in 3D medical image segmentation tasks. However, their high computational cost and inability to fully capture global 3D contextual information limit their…

Layout generation aims to synthesize realistic graphic scenes consisting of elements with different attributes including category, size, position, and between-element relation. It is a crucial task for reducing the burden on heavy-duty…

Geological parameterization procedures entail the mapping of a high-dimensional geomodel to a low-dimensional latent variable. These parameterizations can be very useful for history matching because the number of variables to be calibrated…

Crystal Structure Prediction (CSP) remains a fundamental challenge with significant implications for the development of new materials and the advancement of various scientific disciplines. Recent developments have shown that generative…

Diffusion models have garnered significant attention since they can effectively learn complex multivariate Gaussian distributions, resulting in diverse, high-quality outcomes. They introduce Gaussian noise into training data and reconstruct…

Structure optimization, which yields the relaxed structure (minimum-energy state), is essential for reliable materials property calculations, yet traditional ab initio approaches such as density-functional theory (DFT) are computationally…

Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…

Classical diffusion models have shown superior generative results. Exploring them in the quantum domain can advance the field of quantum generative learning. This work introduces Quantum Generative Diffusion Model (QGDM) as their simple and…

Automatic layout generation that can synthesize high-quality layouts is an important tool for graphic design in many applications. Though existing methods based on generative models such as Generative Adversarial Networks (GANs) and…

Existing 2D methods utilize UNet-based diffusion models to generate multi-view physically-based rendering (PBR) maps but struggle with multi-view inconsistency, while some 3D methods directly generate UV maps, encountering generalization…

The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…

Efficient exploration of the vast chemical space is a fundamental challenge in materials design and discovery, particularly for designing functional inorganic crystalline materials with targeted properties. Diffusion-based generative models…

Diffusion probabilistic models have achieved remarkable success in text guided image generation. However, generating 3D shapes is still challenging due to the lack of sufficient data containing 3D models along with their descriptions.…

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…

The de novo generation of molecules with targeted properties is crucial in biology, chemistry, and drug discovery. Current generative models are limited to using single property values as conditions, struggling with complex customizations…

Two-dimensional (2D) materials have wide applications in superconductors, quantum, and topological materials. However, their rational design is not well established, and currently less than 6,000 experimentally synthesized 2D materials have…

Structure-based drug design (SBDD) aims to design small-molecule ligands that bind with high affinity and specificity to pre-determined protein targets. Generative SBDD methods leverage structural data of drugs in complex with their protein…

We present LTM3D, a Latent Token space Modeling framework for conditional 3D shape generation that integrates the strengths of diffusion and auto-regressive (AR) models. While diffusion-based methods effectively model continuous latent…