Diffusion-based generative models have reformed generative AI, and have enabled new capabilities in the science domain, for example, generating 3D structures of molecules. Due to the intrinsic problem structure of certain tasks, there is often a symmetry in the system, which identifies objects that can be converted by a group action as equivalent, hence the target distribution is essentially defined on the quotient space with respect to the group. In this work, we establish a formal framework for diffusion modeling on a general quotient space, and apply it to molecular structure generation which follows the special Euclidean group $\text{SE}(3)$ symmetry. The framework reduces the necessity of learning the component corresponding to the group action, hence simplifies learning difficulty over conventional group-equivariant diffusion models, and the sampler guarantees recovering the target distribution, while heuristic alignment strategies lack proper samplers. The arguments are empirically validated on structure generation for small molecules and proteins, indicating that the principled quotient-space diffusion model provides a new framework that outperforms previous symmetry treatments.

Diffusion models [1, 2, 3] have emerged as a powerful class of generative models, achieving state-of-the-art performance across a wide range of applications, including imaging [2] and scientific-data synthesis [4]. From a statistical perspective, they can be viewed as flexible nonparametric estimators of a (conditional) distribution via score estimation and reverse-time stochastic differential equations (SDEs) [5, 6]. Despite this expressive power, standard diffusion models are typically causality-agnostic: they learn a joint law without encoding the directional asymmetries required for causal interpretation. As a consequence, they do not, on their own, provide principled answers to interventional queries or support broader causal analyses, which are central to structural causal models (SCMs) [7]. When a causal ordering (or a directed acyclic graph) is available, it is natural to construct generative procedures that sample variables sequentially according to the causal factorisation. Such iterative, ordering-respecting approaches have been proposed using a variety of generative models, including generative adversarial networks [8], variational autoencoders [9], normalising flows [10], and diffusion-based constructions such as DDIM [11]. However, a rigorous statistical understandingof the advantages of exploitingsuch causalstructureand the inferential use of the resulting generator remain less developed.

Forecasting the life-cycle trajectory of a newly launched product is important for launch planning, resource allocation, and early risk assessment. This task is especially difficult in the pre-launch and early post-launch phases, when product-specific outcome history is limited or unavailable, creating a cold-start problem. In these phases, firms must make decisions before demand patterns become reliably observable, while early signals are often sparse, noisy, and unstable We propose the Conditional Diffusion Life-cycle Forecaster (CDLF), a conditional generative framework for forecasting new-product life-cycle trajectories under cold start. CDLF combines three sources of information: static descriptors, reference trajectories from similar products, and newly arriving observations when available. Here, static descriptors refer to structured pre-launch characteristics of the product, such as category, price tier, brand or organization identity, scale, and access conditions. This structure allows the model to condition forecasts on relevant product context and to update them adaptively over time without retraining, yielding flexible multi-modal predictive distributions under extreme data scarcity. The method satisfies consistency with a horizon-uniform distributional error bound for recursive generation. Across studies on Intel microprocessor stock keeping unit (SKU) life cycles and the platform-mediated adoption of open large language model repositories, CDLF delivers more accurate point forecasts and higher-quality probabilistic forecasts than classical diffusion models, Bayesian updating approaches, and other state-of-the-art machine-learning baselines.

In the latest in our series of interviews meeting the AAAI/SIGAI Doctoral Consortium participants, we caught up with Aniket Roy to find out more about his research on generative models for computer vision tasks. Tell us a bit about your PhD - where did you study, and what was the topic of your research? I recently completed my PhD in Computer Science at Johns Hopkins University, where I worked under the supervision of Bloomberg Distinguished Professor Rama Chellappa. My research primarily focused on developing methods for resource-constrained image generation and visual understanding. In particular, I explored how modern generative models can be adapted to operate efficiently while maintaining strong performance.

Generative modeling within constrained sets is essential for scientific and engineering applications involving physical, geometric, or safety requirements (e.g., molecular generation, robotics). We present a unified framework for constrained diffusion models on generic nonconvex feasible sets $Σ$ that simultaneously enforces equality and inequality constraints throughout the diffusion process. Our framework incorporates both overdamped and underdamped dynamics for forward and backward sampling. A key algorithmic innovation is a computationally efficient landing mechanism that replaces costly and often ill-defined projections onto $Σ$, ensuring feasibility without iterative Newton solves or projection failures. By leveraging underdamped dynamics, we accelerate mixing toward the prior distribution, effectively alleviating the high simulation costs typically associated with constrained diffusion. Empirically, this approach reduces function evaluations and memory usage during both training and inference while preserving sample quality. On benchmarks featuring equality and mixed constraints, our method achieves comparable sample quality to state-of-the-art baselines while significantly reducing computational cost, providing a practical and scalable solution for diffusion on nonconvex feasible sets.

We prove that conditional diffusion models whose reverse kernels are finite Gaussian mixtures with ReLU-network logits can approximate suitably regular target distributions arbitrarily well in context-averaged conditional KL divergence, up to an irreducible terminal mismatch that typically vanishes with increasing diffusion horizon. A path-space decomposition reduces the output error to this mismatch plus per-step reverse-kernel errors; assuming each reverse kernel factors through a finite-dimensional feature map, each step becomes a static conditional density approximation problem, solved by composing Norets' Gaussian-mixture theory with quantitative ReLU bounds. Under exact terminal matching the resulting neural reverse-kernel class is dense in conditional KL.

The sequential nature of autoregressive next-token prediction imposes a fundamental speed limit on large language models. While continuous flow models offer a path to parallel generation, they traditionally demand expensive iterative integration. Flow Maps bypass this bottleneck by compressing generative trajectories into single-step mappings, theoretically enabling the generation of full text sequences from noise in a single forward pass. However, standard formulations rely on Euclidean regression losses that are geometrically ill-suited for discrete data. In this work, we resolve this conflict with Discrete Flow Maps, a framework that reconciles trajectory compression with the geometry of the probability simplex. We recast standard flow map training for the discrete domain, aligning the training dynamics with the discrete nature of language. Empirically, this strict geometric alignment allows our method to surpass previous state-of-the-art results in discrete flow modeling.

Diffusion models generate samples by iteratively querying learned score estimates. A rapidly growing literature focuses on accelerating sampling by minimizing the number of score evaluations, yet the information-theoretic limits of such acceleration remain unclear. In this work, we establish the first score query lower bounds for diffusion sampling. We prove that for $d$-dimensional distributions, given access to score estimates with polynomial accuracy $\varepsilon=d^{-O(1)}$ (in any $L^p$ sense), any sampling algorithm requires $\widetildeΩ(\sqrt{d})$ adaptive score queries. In particular, our proof shows that any sampler must search over $\widetildeΩ(\sqrt{d})$ distinct noise levels, providing a formal explanation for why multiscale noise schedules are necessary in practice.

While the manifold hypothesis is widely adopted in modern machine learning, complex data is often better modeled as stratified spaces -- unions of manifolds (strata) of varying dimensions. Stratified learning is challenging due to varying dimensionality, intersection singularities, and lack of efficient models in learning the underlying distributions. We provide a deep generative approach to stratified learning by developing two generative frameworks for learning distributions on stratified spaces. The first is a sieve maximum likelihood approach realized via a dimension-aware mixture of variational autoencoders. The second is a diffusion-based framework that explores the score field structure of a mixture. We establish the convergence rates for learning both the ambient and intrinsic distributions, which are shown to be dependent on the intrinsic dimensions and smoothness of the underlying strata. Utilizing the geometry of the score field, we also establish consistency for estimating the intrinsic dimension of each stratum and propose an algorithm that consistently estimates both the number of strata and their dimensions. Theoretical results for both frameworks provide fundamental insights into the interplay of the underlying geometry, the ambient noise level, and deep generative models. Extensive simulations and real dataset applications, such as molecular dynamics, demonstrate the effectiveness of our methods.

We analyze the score field of a diffusion generative model through a Burgers-type evolution law. For VE diffusion, the heat-evolved data density implies that the score obeys viscous Burgers in one dimension and the corresponding irrotational vector Burgers system in $\R^d$, giving a PDE view of \emph{speciation transitions} as the sharpening of inter-mode interfaces. For any binary decomposition of the noised density into two positive heat solutions, the score separates into a smooth background and a universal $\tanh$ interfacial term determined by the component log-ratio; near a regular binary mode boundary this yields a normal criterion for speciation. In symmetric binary Gaussian mixtures, the criterion recovers the critical diffusion time detected by the midpoint derivative of the score and agrees with the spectral criterion of Biroli, Bonnaire, de~Bortoli, and Mézard (2024). After subtracting the background drift, the inter-mode layer has a local Burgers $\tanh$ profile, which becomes global in the symmetric Gaussian case with width $σ_τ^2/a$. We also quantify exponential amplification of score errors across this layer, show that Burgers dynamics preserves irrotationality, and use a change of variables to reduce the VP-SDE to the VE case, yielding a closed-form VP speciation time. Gaussian-mixture formulas are verified to machine precision, and the local theorem is checked numerically on a quartic double-well.