arXiv:2505.01917cs.GRcond-mat.mtrl-sci2025-05NeurIPS被引 1

提出离散空间扩散模型,实现粒子数严格守恒的图像生成。

Discrete Spatial Diffusion: Intensity-Preserving Diffusion Modeling

  • 基于离散状态跳跃过程,在空间上直接建模粒子扩散
  • 生成图像时精确保持总强度不变,支持真实物理约束
  • 适用于材料科学等需守恒律的高精度生成任务

生成式扩散模型在高质量图像生成方面取得显著进展,但通常在连续强度空间中操作,独立处理像素与色彩通道。这使其难以应用于具有离散量(如粒子数或物质单位)且受质量守恒等严格守恒定律约束的科学场景。为此,我们提出离散空间扩散(DSD),一种基于连续时间、离散状态跳跃随机过程的框架,直接在离散空间域中运行,并在正向与反向扩散过程中严格保持粒子总数。通过空间扩散实现粒子守恒,同时以离散形式自然引入随机性。我们在标准图像基准上验证了DSD在图像合成、类别条件生成和图像修复中的表达灵活性,并精确控制图像总强度。在多孔岩石微观结构和锂离子电池电极两个挑战性科学应用中,DSD在严格质量守恒约束下生成结构真实的样本,使用前沿传输与电化学性能评估指标进行量化验证。

原文摘要 · Abstract (English)

Generative diffusion models have achieved remarkable success in producing high-quality images. However, these models typically operate in continuous intensity spaces, diffusing independently across pixels and color channels. As a result, they are fundamentally ill-suited for applications involving inherently discrete quantities-such as particle counts or material units-that are constrained by strict conservation laws like mass conservation, limiting their applicability in scientific workflows. To address this limitation, we propose Discrete Spatial Diffusion (DSD), a framework based on a continuous-time, discrete-state jump stochastic process that operates directly in discrete spatial domains while strictly preserving particle counts in both forward and reverse diffusion processes. By using spatial diffusion to achieve particle conservation, we introduce stochasticity naturally through a discrete formulation. We demonstrate the expressive flexibility of DSD by performing image synthesis, class conditioning, and image inpainting across standard image benchmarks, while exactly conditioning total image intensity. We validate DSD on two challenging scientific applications: porous rock microstructures and lithium-ion battery electrodes, demonstrating its ability to generate structurally realistic samples under strict mass conservation constraints, with quantitative evaluation using state-of-the-art metrics for transport and electrochemical performance.

扩散模型离散生成科学计算守恒约束

Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。