Steering Dynamical Regimes of Diffusion Models by Breaking Detailed Balance

Diffusion models undergo a phase transition in a critical time window during generation dynamics, with two complementary diagnoses of criticality. The symmetry breaking picture views the critical window as when trajectories bifurcate into different semantic minima of the energy landscape, whereas the nonlocality picture views the critical window as when local denoising fails. We study whether two notions of such phase transitions are concurrent in modern diffusion transformers. By evaluating the dynamics and outcomes of the generation trajectory, we observe a near-simultaneous occurrence of the non-locality and symmetry breaking critical times. Our work is the first to unify the two notions of phase transitions in practice: it provides a concrete diagnostic for when and why diffusion models rely on conditioning and global denoising, enabling principled evaluation of model efficiency and guiding the design of architectures and sampling schemes that avoid unnecessary computation.

We discuss three simple connections between generative diffusion and optimal transport. First, the joint law of the data and of their Ornstein-Uhlenbeck noising is, at every time, the solution of an entropic optimal-transport problem, at a temperature set by the noise level. Backward diffusion can consequently be read as an annealing which gradually decreases the entropic regularization. Second, we study the speciation transition--how the modes of the data distribution emerge during generation--and compare how it happens in diffusion and flow matching with respect to optimal transport. Using Gaussian mixtures as high-dimensional example, we show that the dynamical instability through which diffusion and flow matching separate the modes becomes, for optimal transport, an exponentially thin boundary layer at the beginning of generation, which is rounded by entropic regularization. Third, considering a generic forward dynamics with a general confining potential, we show that the backward process driven by the score also satisfies a drift-based variational principle whose minimal cost is the entropy difference between initial and final distributions.

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.