揭示扩散模型在流形上分化的几何机制,解释数据类别如何从混沌中分化出来。
A Theory of Speciation in Generative Diffusion Models on Compact Riemannian Manifolds

- 用流形几何和临界点分岔刻画扩散模型的类别分化过程
- 证明分化事件多为一维临界核,且时间受几何结构决定
- 适用于球面等复杂结构,对生成模型设计有理论指导意义
生成扩散模型中的物种形成指去噪过程中原本无差别的轨迹逐渐分化为不同数据类别的稳定分支。本文提出一种基于紧致黎曼流形的内在物种形成理论,突破现有研究将物种形成等同于对称叉分岔并依赖高维空间的局限。通过分析演化概率密度的临界点分岔,结合谱热核表示揭示流形几何的作用,利用庞加莱-霍普夫与莫尔斯理论对得分平衡点的数量与类型施加全局约束,揭示拓扑所决定的几何模式。对于热核混合模型,证明一般物种形成事件具有一维临界核,可归约为A2折叠正则形式;叉分岔与多向同步转变源于非一般对称配置。推导出双模混合与黎曼正单纯形上的物种形成时间的几何依赖估计。进一步证明非退化折叠在得分扰动下的结构性稳定,并表明一阶时间偏移仅由得分误差沿临界方向的分量决定。理论在球面上通过冯·米塞斯-费舍尔分布混合进行验证,观察到叉分岔、鞍结分岔、拓扑模式与层次化多重物种形成。最后基于局部坐标图的神经网络得分学习方案,在典型与复杂数据集上对比了理论预测的转变行为。
原文摘要 · Abstract (English)
Speciation in generative diffusion models denotes the emergence of distinct stable branches during denoising, through which initially undifferentiated trajectories progressively commit to different data classes. In this work we develop an intrinsic theory of speciation for diffusion models supported on compact Riemannian manifolds: the aim is to go beyond existing theoretical descriptions, which usually identify speciation with a symmetric pitchfork bifurcation and assume to work in a large-dimensional space. We characterize speciation by bifurcations of the critical points of the evolving probability density. A spectral heat-kernel representation makes explicit the role of the manifold geometry, while Poincaré-Hopf and Morse theory impose global constraints on the number and type of score equilibria and reveal topologically-imposed geometrical modes. For mixtures of heat kernels, we prove that generic speciation events have a one-dimensional critical kernel and admit an A2 fold normal form; pitchforks and simultaneous multidirectional transitions arise from nongeneric symmetric configurations. We derive geometry-dependent estimates of speciation times for bimodal mixtures and Riemannian regular simplices. We further establish structural stability of nondegenerate folds under score perturbations and show that the first-order time shift is determined solely by the component of the score error along the critical direction. The theory is illustrated on the sphere using mixtures of von Mises-Fisher distributions, where pitchfork and saddle-node bifurcations, topological modes, and hierarchical multiple speciations are observed. Finally, a chart-based intrinsic score-learning scheme based on neural networks contrasts the theoretically predicted transitions on prototypal and more complex datasets.
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