Daily Papers

Diffusion models suffer from slow sample generation at inference time. Therefore, developing a principled framework for fast deterministic/stochastic sampling for a broader class of diffusion models is a promising direction. We propose two complementary frameworks for accelerating sample generation in pre-trained models: Conjugate Integrators and Splitting Integrators. Conjugate integrators generalize DDIM, mapping the reverse diffusion dynamics to a more amenable space for sampling. In contrast, splitting-based integrators, commonly used in molecular dynamics, reduce the numerical simulation error by cleverly alternating between numerical updates involving the data and auxiliary variables. After extensively studying these methods empirically and theoretically, we present a hybrid method that leads to the best-reported performance for diffusion models in augmented spaces. Applied to Phase Space Langevin Diffusion [Pandey & Mandt, 2023] on CIFAR-10, our deterministic and stochastic samplers achieve FID scores of 2.11 and 2.36 in only 100 network function evaluations (NFE) as compared to 2.57 and 2.63 for the best-performing baselines, respectively. Our code and model checkpoints will be made publicly available at https://github.com/mandt-lab/PSLD.

Score-based Generative Models (SGMs) have achieved state-of-the-art synthesis results on diverse tasks. However, the current design space of the forward diffusion process is largely unexplored and often relies on physical intuition or simplifying assumptions. Leveraging results from the design of scalable Bayesian posterior samplers, we present a complete recipe for constructing forward processes in SGMs, all of which are guaranteed to converge to the target distribution of interest. We show that several existing SGMs can be cast as specific instantiations of this parameterization. Furthermore, building on this recipe, we construct a novel SGM: Phase Space Langevin Diffusion (PSLD), which performs score-based modeling in a space augmented with auxiliary variables akin to a physical phase space. We show that PSLD outperforms competing baselines in terms of sample quality and the speed-vs-quality tradeoff across different samplers on various standard image synthesis benchmarks. Moreover, we show that PSLD achieves sample quality comparable to state-of-the-art SGMs (FID: 2.10 on unconditional CIFAR-10 generation), providing an attractive alternative as an SGM backbone for further development. We will publish our code and model checkpoints for reproducibility at https://github.com/mandt-lab/PSLD.

Diffusion models (DMs) represent state-of-the-art generative models for continuous inputs. DMs work by constructing a Stochastic Differential Equation (SDE) in the input space (ie, position space), and using a neural network to reverse it. In this work, we introduce a novel generative modeling framework grounded in phase space dynamics, where a phase space is defined as {an augmented space encompassing both position and velocity.} Leveraging insights from Stochastic Optimal Control, we construct a path measure in the phase space that enables efficient sampling. {In contrast to DMs, our framework demonstrates the capability to generate realistic data points at an early stage of dynamics propagation.} This early prediction sets the stage for efficient data generation by leveraging additional velocity information along the trajectory. On standard image generation benchmarks, our model yields favorable performance over baselines in the regime of small Number of Function Evaluations (NFEs). Furthermore, our approach rivals the performance of diffusion models equipped with efficient sampling techniques, underscoring its potential as a new tool generative modeling.

The friction coefficient of a particle can depend on its position as it does when the particle is near a wall. We formulate the dynamics of particles with such state-dependent friction coefficients in terms of a general Langevin equation with multiplicative noise, whose evaluation requires the introduction of specific rules. Two common conventions, the Ito and the Stratonovich, provide alternative rules for evaluation of the noise, but other conventions are possible. We show the requirement that a particle's distribution function approach the Boltzmann distribution at long times dictates that a drift term must be added to the Langevin equation. This drift term is proportional to the derivative of the diffusion coefficient times a factor that depends on the convention used to define the multiplicative noise. We explore the consequences of this result in a number examples with spatially varying diffusion coefficients. We also derive path integral representations for arbitrary interpretation of the noise, and use it in a perturbative study of correlations in a simple system.

Expanding medium is very common in many different fields, such as biology and cosmology. It brings a nonnegligible influence on particle's diffusion, which is quite different from the effect of an external force field. The dynamic mechanism of particle's motion in expanding medium has only been investigated in the framework of continuous-time random walk. To focus on more diffusion processes and physical observables, we build the Langevin picture of anomalous diffusion in expanding medium, and conduct detailed analyses in the framework of Langevin equation. With the help of a subordinator, both subdiffusion process and superdiffusion process in expanding medium are discussed. We find that the expanding medium with different changing rate (exponential form and power-law form) leads to quite different diffusion phenomena. The particle's intrinsic diffusion behavior also plays an important role. Our detailed theoretical analyses and simulations present a panoramic view of investigating anomalous diffusion in expanding medium under the framework of Langevin equation.

Diffusion models are often introduced from multiple perspectives, such as VAEs, score matching, or flow matching, accompanied by dense and technically demanding mathematics that can be difficult for beginners to grasp. One classic question is: how does the reverse process invert the forward process to generate data from pure noise? This article systematically organizes the diffusion model from a fresh Langevin perspective, offering a simpler, clearer, and more intuitive answer. We also address the following questions: how can ODE-based and SDE-based diffusion models be unified under a single framework? Why are diffusion models theoretically superior to ordinary VAEs? Why is flow matching not fundamentally simpler than denoising or score matching, but equivalent under maximum-likelihood? We demonstrate that the Langevin perspective offers clear and straightforward answers to these questions, bridging existing interpretations of diffusion models, showing how different formulations can be converted into one another within a common framework, and offering pedagogical value for both learners and experienced researchers seeking deeper intuition.

We propose a new method called the N-particle underdamped Langevin algorithm for optimizing a special class of non-linear functionals defined over the space of probability measures. Examples of problems with this formulation include training mean-field neural networks, maximum mean discrepancy minimization and kernel Stein discrepancy minimization. Our algorithm is based on a novel spacetime discretization of the mean-field underdamped Langevin dynamics, for which we provide a new, fast mixing guarantee. In addition, we demonstrate that our algorithm converges globally in total variation distance, bridging the theoretical gap between the dynamics and its practical implementation.

In 2000, Gillespie rehabilitated the chemical Langevin equation (CLE) by describing two conditions that must be satisfied for it yield a valid approximation of the chemical master equation (CME). In this work, we construct an original path integral description of the CME, and show how applying Gillespie's two conditions to it directly leads to a path integral equivalent to the CLE. We compare this approach to the path integral equivalent of a large system size derivation, and show that they are qualitatively different. In particular, both approaches involve converting many sums into many integrals, and the difference between the two methods is essentially the difference between using the Euler-Maclaurin formula and using Riemann sums. Our results shed light on how path integrals can be used to conceptualize coarse-graining biochemical systems, and are readily generalizable.

Hyperparameter tuning is one of the essential steps to guarantee the convergence of machine learning models. We argue that intuition about the optimal choice of hyperparameters for stochastic gradient descent can be obtained by studying a neural network's phase diagram, in which each phase is characterised by distinctive dynamics of the singular values of weight matrices. Taking inspiration from disordered systems, we start from the observation that the loss landscape of a multilayer neural network with mean squared error can be interpreted as a disordered system in feature space, where the learnt features are mapped to soft spin degrees of freedom, the initial variance of the weight matrices is interpreted as the strength of the disorder, and temperature is given by the ratio of the learning rate and the batch size. As the model is trained, three phases can be identified, in which the dynamics of weight matrices is qualitatively different. Employing a Langevin equation for stochastic gradient descent, previously derived using Dyson Brownian motion, we demonstrate that the three dynamical regimes can be classified effectively, providing practical guidance for the choice of hyperparameters of the optimiser.

We revisit the problem of sampling from a target distribution that has a smooth strongly log-concave density everywhere in mathbb R^p. In this context, if no additional density information is available, the randomized midpoint discretization for the kinetic Langevin diffusion is known to be the most scalable method in high dimensions with large condition numbers. Our main result is a nonasymptotic and easy to compute upper bound on the Wasserstein-2 error of this method. To provide a more thorough explanation of our method for establishing the computable upper bound, we conduct an analysis of the midpoint discretization for the vanilla Langevin process. This analysis helps to clarify the underlying principles and provides valuable insights that we use to establish an improved upper bound for the kinetic Langevin process with the midpoint discretization. Furthermore, by applying these techniques we establish new guarantees for the kinetic Langevin process with Euler discretization, which have a better dependence on the condition number than existing upper bounds.

A class of generative models that unifies flow-based and diffusion-based methods is introduced. These models extend the framework proposed in Albergo & Vanden-Eijnden (2023), enabling the use of a broad class of continuous-time stochastic processes called `stochastic interpolants' to bridge any two arbitrary probability density functions exactly in finite time. These interpolants are built by combining data from the two prescribed densities with an additional latent variable that shapes the bridge in a flexible way. The time-dependent probability density function of the stochastic interpolant is shown to satisfy a first-order transport equation as well as a family of forward and backward Fokker-Planck equations with tunable diffusion coefficient. Upon consideration of the time evolution of an individual sample, this viewpoint immediately leads to both deterministic and stochastic generative models based on probability flow equations or stochastic differential equations with an adjustable level of noise. The drift coefficients entering these models are time-dependent velocity fields characterized as the unique minimizers of simple quadratic objective functions, one of which is a new objective for the score of the interpolant density. We show that minimization of these quadratic objectives leads to control of the likelihood for generative models built upon stochastic dynamics, while likelihood control for deterministic dynamics is more stringent. We also discuss connections with other methods such as score-based diffusion models, stochastic localization processes, probabilistic denoising techniques, and rectifying flows. In addition, we demonstrate that stochastic interpolants recover the Schr\"odinger bridge between the two target densities when explicitly optimizing over the interpolant. Finally, algorithmic aspects are discussed and the approach is illustrated on numerical examples.

Synchronization in one dimension displays generic scale invariance with universal properties previously observed in surface kinetic roughening and the wider context of the Kardar-Parisi-Zhang (KPZ) universality class. This has been established for phase oscillators and also for some limit-cycle oscillators, both in the presence of columnar (quenched) disorder and of time-dependent noise, by extensive numerical simulations, and has been analytically motivated by continuum approximations in the strong oscillator coupling limit. The robustness and the precise boundaries in parameter space for such critical behavior remain unclear, however, which may preclude further developments, including the extension of these results to higher dimensions and the experimental observation of nonequilibrium criticality in synchronizing (e.g.~electronic or chemical) oscillators. We here present complete numerical phase diagrams of one-dimensional synchronization, including saturation times and values, but, most importantly, also dynamical features giving insight into the gradual emergence of synchronous dynamics, based on systems of phase oscillators with either type of randomness. In the absence of synchronization, the dynamics evolves as expected for random deposition (for time-dependent noise) or linear growth (for columnar disorder), while a crossover from Edwards-Wilkinson to Kardar-Parisi-Zhang behavior (with the corresponding type of randomness) is observed as the randomness strength, or the nonoddity of the coupling among oscillators, is increased in the synchronous region -- their combined effect being partially captured by the so-called KPZ coupling. The distortion of scaling due to phase slips near the desynchronization boundary, a feature that is likely to play a role in experimental contexts, is also discussed.

We present a novel geometric perspective on the latent space of diffusion models. We first show that the standard pullback approach, utilizing the deterministic probability flow ODE decoder, is fundamentally flawed. It provably forces geodesics to decode as straight segments in data space, effectively ignoring any intrinsic data geometry beyond the ambient Euclidean space. Complementing this view, diffusion also admits a stochastic decoder via the reverse SDE, which enables an information geometric treatment with the Fisher-Rao metric. However, a choice of x_T as the latent representation collapses this metric due to memorylessness. We address this by introducing a latent spacetime z=(x_t,t) that indexes the family of denoising distributions p(x_0 | x_t) across all noise scales, yielding a nontrivial geometric structure. We prove these distributions form an exponential family and derive simulation-free estimators for curve lengths, enabling efficient geodesic computation. The resulting structure induces a principled Diffusion Edit Distance, where geodesics trace minimal sequences of noise and denoise edits between data. We also demonstrate benefits for transition path sampling in molecular systems, including constrained variants such as low-variance transitions and region avoidance. Code is available at: https://github.com/rafalkarczewski/spacetime-geometry.

We study in detail a one-dimensional lattice model of a continuum, conserved field (mass) that is transferred deterministically between neighbouring random sites. The model falls in a wider class of lattice models capturing the joint effect of random advection and diffusion and encompassing as specific cases, some models studied in the literature, like the Kang-Redner, Kipnis-Marchioro-Presutti, Takayasu-Taguchi, etc. The motivation for our setup comes from a straightforward interpretation as advection of particles in one-dimensional turbulence, but it is also related to a problem of synchronization of dynamical systems driven by common noise. For finite lattices, we study both the coalescence of an initially spread field (interpreted as roughening), and the statistical steady-state properties. We distinguish two main size-dependent regimes, depending on the strength of the diffusion term and on the lattice size. Using numerical simulations and mean-field approach, we study the statistics of the field. For weak diffusion, we unveil a characteristic hierarchical structure of the field. We also connect the model and the iterated function systems concept.

Score-based diffusion models have emerged as one of the most promising frameworks for deep generative modelling, due to their state-of-the art performance in many generation tasks while relying on mathematical foundations such as stochastic differential equations (SDEs) and ordinary differential equations (ODEs). Empirically, it has been reported that ODE based samples are inferior to SDE based samples. In this paper we rigorously describe the range of dynamics and approximations that arise when training score-based diffusion models, including the true SDE dynamics, the neural approximations, the various approximate particle dynamics that result, as well as their associated Fokker--Planck equations and the neural network approximations of these Fokker--Planck equations. We systematically analyse the difference between the ODE and SDE dynamics of score-based diffusion models, and link it to an associated Fokker--Planck equation. We derive a theoretical upper bound on the Wasserstein 2-distance between the ODE- and SDE-induced distributions in terms of a Fokker--Planck residual. We also show numerically that conventional score-based diffusion models can exhibit significant differences between ODE- and SDE-induced distributions which we demonstrate using explicit comparisons. Moreover, we show numerically that reducing the Fokker--Planck residual by adding it as an additional regularisation term leads to closing the gap between ODE- and SDE-induced distributions. Our experiments suggest that this regularisation can improve the distribution generated by the ODE, however that this can come at the cost of degraded SDE sample quality.

Stochastic processes have found numerous applications in science, as they are broadly used to model a variety of natural phenomena. Due to their intrinsic randomness and uncertainty, they are however difficult to characterize. Here, we introduce an unsupervised machine learning approach to determine the minimal set of parameters required to effectively describe the dynamics of a stochastic process. Our method builds upon an extended beta-variational autoencoder architecture. By means of simulated datasets corresponding to paradigmatic diffusion models, we showcase its effectiveness in extracting the minimal relevant parameters that accurately describe these dynamics. Furthermore, the method enables the generation of new trajectories that faithfully replicate the expected stochastic behavior. Overall, our approach enables for the autonomous discovery of unknown parameters describing stochastic processes, hence enhancing our comprehension of complex phenomena across various fields.

Diffusion models degrade images through noise, and reversing this process reveals an information hierarchy across timesteps. Scale-space theory exhibits a similar hierarchy via low-pass filtering. We formalize this connection and show that highly noisy diffusion states contain no more information than small, downsampled images - raising the question of why they must be processed at full resolution. To address this, we fuse scale spaces into the diffusion process by formulating a family of diffusion models with generalized linear degradations and practical implementations. Using downsampling as the degradation yields our proposed Scale Space Diffusion. To support Scale Space Diffusion, we introduce Flexi-UNet, a UNet variant that performs resolution-preserving and resolution-increasing denoising using only the necessary parts of the network. We evaluate our framework on CelebA and ImageNet and analyze its scaling behavior across resolutions and network depths. Our project website ( https://prateksha.github.io/projects/scale-space-diffusion/ ) is available publicly.

We propose a novel framework for phase retrieval that leverages Langevin dynamics to enable efficient posterior sampling, yielding reconstructions that explicitly balance distortion and perceptual quality. Unlike conventional approaches that prioritize pixel-wise accuracy, our method navigates the perception-distortion tradeoff through a principled combination of stochastic sampling, learned denoising, and model-based updates. The framework comprises three variants of increasing complexity, integrating theoretically grounded Langevin inference, adaptive noise schedule learning, parallel reconstruction sampling, and warm-start initialization from classical solvers. Extensive experiments demonstrate that our method achieves state-of-the-art performance across multiple benchmarks, both in terms of fidelity and perceptual quality.

Generating continuous-time, continuous-space stochastic processes (e.g., videos, weather forecasts) conditioned on partial observations (e.g., first and last frames) is a fundamental challenge. Existing approaches, (e.g., diffusion models), suffer from key limitations: (1) noise-to-data evolution fails to capture structural similarity between states close in physical time and has unstable integration in low-step regimes; (2) random noise injected is insensitive to the physical process's time elapsed, resulting in incorrect dynamics; (3) they overlook conditioning on arbitrary subsets of states (e.g., irregularly sampled timesteps, future observations). We propose ABC: Any-Subset Autoregressive Models via Non-Markovian Diffusion Bridges in Continuous Time and Space. Crucially, we model the process with one continual SDE whose time variable and intermediate states track the real time and process states. This has provable advantages: (1) the starting point for generating future states is the already-close previous state, rather than uninformative noise; (2) random noise injection scales with physical time elapsed, encouraging physically plausible dynamics with similar time-adjacent states. We derive SDE dynamics via changes-of-measure on path space, yielding another advantage: (3) path-dependent conditioning on arbitrary subsets of the state history and/or future. To learn these dynamics, we derive a path- and time-dependent extension of denoising score matching. Our experiments show ABC's superiority to competing methods on multiple domains, including video generation and weather forecasting.

The latent space of diffusion model mostly still remains unexplored, despite its great success and potential in the field of generative modeling. In fact, the latent space of existing diffusion models are entangled, with a distorted mapping from its latent space to image space. To tackle this problem, we present Isometric Diffusion, equipping a diffusion model with a geometric regularizer to guide the model to learn a geometrically sound latent space of the training data manifold. This approach allows diffusion models to learn a more disentangled latent space, which enables smoother interpolation, more accurate inversion, and more precise control over attributes directly in the latent space. Our extensive experiments consisting of image interpolations, image inversions, and linear editing show the effectiveness of our method.

Neural populations exhibit latent dynamical structures that drive time-evolving spiking activities, motivating the search for models that capture both intrinsic network dynamics and external unobserved influences. In this work, we introduce LangevinFlow, a sequential Variational Auto-Encoder where the time evolution of latent variables is governed by the underdamped Langevin equation. Our approach incorporates physical priors -- such as inertia, damping, a learned potential function, and stochastic forces -- to represent both autonomous and non-autonomous processes in neural systems. Crucially, the potential function is parameterized as a network of locally coupled oscillators, biasing the model toward oscillatory and flow-like behaviors observed in biological neural populations. Our model features a recurrent encoder, a one-layer Transformer decoder, and Langevin dynamics in the latent space. Empirically, our method outperforms state-of-the-art baselines on synthetic neural populations generated by a Lorenz attractor, closely matching ground-truth firing rates. On the Neural Latents Benchmark (NLB), the model achieves superior held-out neuron likelihoods (bits per spike) and forward prediction accuracy across four challenging datasets. It also matches or surpasses alternative methods in decoding behavioral metrics such as hand velocity. Overall, this work introduces a flexible, physics-inspired, high-performing framework for modeling complex neural population dynamics and their unobserved influences.

Significant recent work has studied the ability of gradient descent to recover a hidden planted direction θ^star in S^{d-1} in different high-dimensional settings, including tensor PCA and single-index models. The key quantity that governs the ability of gradient descent to traverse these landscapes is the information exponent k^star (Ben Arous et al., (2021)), which corresponds to the order of the saddle at initialization in the population landscape. Ben Arous et al., (2021) showed that n gtrsim d^{max(1, k^star-1)} samples were necessary and sufficient for online SGD to recover θ^star, and Ben Arous et al., (2020) proved a similar lower bound for Langevin dynamics. More recently, Damian et al., (2023) showed it was possible to circumvent these lower bounds by running gradient descent on a smoothed landscape, and that this algorithm succeeds with n gtrsim d^{max(1, k^star/2)} samples, which is optimal in the worst case. This raises the question of whether it is possible to achieve the same rate without explicit smoothing. In this paper, we show that Langevin dynamics can succeed with n gtrsim d^{ k^star/2 } samples if one considers the average iterate, rather than the last iterate. The key idea is that the combination of noise-injection and iterate averaging is able to emulate the effect of landscape smoothing. We apply this result to both the tensor PCA and single-index model settings. Finally, we conjecture that minibatch SGD can also achieve the same rate without adding any additional noise.

Diffusion (score-based) generative models have been widely used for modeling various types of complex data, including images, audios, and point clouds. Recently, the deep connection between forward-backward stochastic differential equations (SDEs) and diffusion-based models has been revealed, and several new variants of SDEs are proposed (e.g., sub-VP, critically-damped Langevin) along this line. Despite the empirical success of the hand-crafted fixed forward SDEs, a great quantity of proper forward SDEs remain unexplored. In this work, we propose a general framework for parameterizing the diffusion model, especially the spatial part of the forward SDE. An abstract formalism is introduced with theoretical guarantees, and its connection with previous diffusion models is leveraged. We demonstrate the theoretical advantage of our method from an optimization perspective. Numerical experiments on synthetic datasets, MINIST and CIFAR10 are also presented to validate the effectiveness of our framework.

Generating samples from limited information is a fundamental problem across scientific domains. Classical maximum entropy methods provide principled uncertainty quantification from moment constraints but require sampling via MCMC or Langevin dynamics, which typically exhibit exponential slowdown in high dimensions. In contrast, generative models based on diffusion and flow matching efficiently transport noise to data but offer limited theoretical guarantees and can overfit when data is scarce. We introduce Moment Guided Diffusion (MGD), which combines elements of both approaches. Building on the stochastic interpolant framework, MGD samples maximum entropy distributions by solving a stochastic differential equation that guides moments toward prescribed values in finite time, thereby avoiding slow mixing in equilibrium-based methods. We formally obtain, in the large-volatility limit, convergence of MGD to the maximum entropy distribution and derive a tractable estimator of the resulting entropy computed directly from the dynamics. Applications to financial time series, turbulent flows, and cosmological fields using wavelet scattering moments yield estimates of negentropy for high-dimensional multiscale processes.

Image denoising is a well-known and well studied problem, commonly targeting a minimization of the mean squared error (MSE) between the outcome and the original image. Unfortunately, especially for severe noise levels, such Minimum MSE (MMSE) solutions may lead to blurry output images. In this work we propose a novel stochastic denoising approach that produces viable and high perceptual quality results, while maintaining a small MSE. Our method employs Langevin dynamics that relies on a repeated application of any given MMSE denoiser, obtaining the reconstructed image by effectively sampling from the posterior distribution. Due to its stochasticity, the proposed algorithm can produce a variety of high-quality outputs for a given noisy input, all shown to be legitimate denoising results. In addition, we present an extension of our algorithm for handling the inpainting problem, recovering missing pixels while removing noise from partially given data.

In this paper, we extend mean-field Langevin dynamics to minimax optimization over probability distributions for the first time with symmetric and provably convergent updates. We propose mean-field Langevin averaged gradient (MFL-AG), a single-loop algorithm that implements gradient descent ascent in the distribution spaces with a novel weighted averaging, and establish average-iterate convergence to the mixed Nash equilibrium. We also study both time and particle discretization regimes and prove a new uniform-in-time propagation of chaos result which accounts for the dependency of the particle interactions on all previous distributions. Furthermore, we propose mean-field Langevin anchored best response (MFL-ABR), a symmetric double-loop algorithm based on best response dynamics with linear last-iterate convergence. Finally, we study applications to zero-sum Markov games and conduct simulations demonstrating long-term optimality.

Standard diffusion models involve an image transform -- adding Gaussian noise -- and an image restoration operator that inverts this degradation. We observe that the generative behavior of diffusion models is not strongly dependent on the choice of image degradation, and in fact an entire family of generative models can be constructed by varying this choice. Even when using completely deterministic degradations (e.g., blur, masking, and more), the training and test-time update rules that underlie diffusion models can be easily generalized to create generative models. The success of these fully deterministic models calls into question the community's understanding of diffusion models, which relies on noise in either gradient Langevin dynamics or variational inference, and paves the way for generalized diffusion models that invert arbitrary processes. Our code is available at https://github.com/arpitbansal297/Cold-Diffusion-Models

This paper introduces a continuous-time stochastic dynamical framework for understanding how large language models (LLMs) may self-amplify latent biases or toxicity through their own chain-of-thought reasoning. The model posits an instantaneous "severity" variable x(t) in [0,1] evolving under a stochastic differential equation (SDE) with a drift term μ(x) and diffusion σ(x). Crucially, such a process can be consistently analyzed via the Fokker--Planck approach if each incremental step behaves nearly Markovian in severity space. The analysis investigates critical phenomena, showing that certain parameter regimes create phase transitions from subcritical (self-correcting) to supercritical (runaway severity). The paper derives stationary distributions, first-passage times to harmful thresholds, and scaling laws near critical points. Finally, it highlights implications for agents and extended LLM reasoning models: in principle, these equations might serve as a basis for formal verification of whether a model remains stable or propagates bias over repeated inferences.

A path-integral approach to quantum acoustics is developed here. In contrast to the commonly utilized particle perspective, this emerging field brings forth a long neglected but essential wave paradigm for lattice vibrations. Within the coherent state picture, we formulate a non-Markovian, stochastic master equation that captures the exact dynamics of any system with coupling linear in the bath coordinates and nonlinear in the system coordinates. We further demonstrate the capability of the presented master equation by applying the corresponding procedure to the eminent Fr\"ohlich model. In general, we establish a solid foundation for quantum acoustics as a kindred framework to quantum optics, while paving the way for deeper first-principle explorations of non-perturbative system dynamics driven by lattice vibrations.

Recently, a series of papers proposed deep learning-based approaches to sample from unnormalized target densities using controlled diffusion processes. In this work, we identify these approaches as special cases of the Schr\"odinger bridge problem, seeking the most likely stochastic evolution between a given prior distribution and the specified target. We further generalize this framework by introducing a variational formulation based on divergences between path space measures of time-reversed diffusion processes. This abstract perspective leads to practical losses that can be optimized by gradient-based algorithms and includes previous objectives as special cases. At the same time, it allows us to consider divergences other than the reverse Kullback-Leibler divergence that is known to suffer from mode collapse. In particular, we propose the so-called log-variance loss, which exhibits favorable numerical properties and leads to significantly improved performance across all considered approaches.

Score-based diffusion models generate samples from an unknown target distribution using a time-reversed diffusion process. While such models represent state-of-the-art approaches in industrial applications such as artificial image generation, it has recently been noted that their performance can be further improved by considering injection noise with heavy tailed characteristics. Here, I present a generalization of generative diffusion processes to a wide class of non-Gaussian noise processes. I consider forward processes driven by standard Gaussian noise with super-imposed Poisson jumps representing a finite activity Levy process. The generative process is shown to be governed by a generalized score function that depends on the jump amplitude distribution and can be estimated by minimizing a simple MSE loss as in conventional Gaussian models. Both probability flow ODE and SDE formulations are derived using basic technical effort. A detailed implementation for a pure jump process with Laplace distributed amplitudes yields a generalized score function in closed analytical form and is shown to outperform the equivalent Gaussian model in specific parameter regimes.

We derive a minimalist but powerful deterministic denoising-diffusion model. While denoising diffusion has shown great success in many domains, its underlying theory remains largely inaccessible to non-expert users. Indeed, an understanding of graduate-level concepts such as Langevin dynamics or score matching appears to be required to grasp how it works. We propose an alternative approach that requires no more than undergrad calculus and probability. We consider two densities and observe what happens when random samples from these densities are blended (linearly interpolated). We show that iteratively blending and deblending samples produces random paths between the two densities that converge toward a deterministic mapping. This mapping can be evaluated with a neural network trained to deblend samples. We obtain a model that behaves like deterministic denoising diffusion: it iteratively maps samples from one density (e.g., Gaussian noise) to another (e.g., cat images). However, compared to the state-of-the-art alternative, our model is simpler to derive, simpler to implement, more numerically stable, achieves higher quality results in our experiments, and has interesting connections to computer graphics.

Gaussian process state-space models (GPSSMs) provide a principled and flexible approach to modeling the dynamics of a latent state, which is observed at discrete-time points via a likelihood model. However, inference in GPSSMs is computationally and statistically challenging due to the large number of latent variables in the model and the strong temporal dependencies between them. In this paper, we propose a new method for inference in Bayesian GPSSMs, which overcomes the drawbacks of previous approaches, namely over-simplified assumptions, and high computational requirements. Our method is based on free-form variational inference via stochastic gradient Hamiltonian Monte Carlo within the inducing-variable formalism. Furthermore, by exploiting our proposed variational distribution, we provide a collapsed extension of our method where the inducing variables are marginalized analytically. We also showcase results when combining our framework with particle MCMC methods. We show that, on six real-world datasets, our approach can learn transition dynamics and latent states more accurately than competing methods.

We introduce a new generative model where samples are produced via Langevin dynamics using gradients of the data distribution estimated with score matching. Because gradients can be ill-defined and hard to estimate when the data resides on low-dimensional manifolds, we perturb the data with different levels of Gaussian noise, and jointly estimate the corresponding scores, i.e., the vector fields of gradients of the perturbed data distribution for all noise levels. For sampling, we propose an annealed Langevin dynamics where we use gradients corresponding to gradually decreasing noise levels as the sampling process gets closer to the data manifold. Our framework allows flexible model architectures, requires no sampling during training or the use of adversarial methods, and provides a learning objective that can be used for principled model comparisons. Our models produce samples comparable to GANs on MNIST, CelebA and CIFAR-10 datasets, achieving a new state-of-the-art inception score of 8.87 on CIFAR-10. Additionally, we demonstrate that our models learn effective representations via image inpainting experiments.

Do contemporary diffusion models preserve the class geometry of hyperspherical data? Standard diffusion models rely on isotropic Gaussian noise in the forward process, inherently favoring Euclidean spaces. However, many real-world problems involve non-Euclidean distributions, such as hyperspherical manifolds, where class-specific patterns are governed by angular geometry within hypercones. When modeled in Euclidean space, these angular subtleties are lost, leading to suboptimal generative performance. To address this limitation, we introduce HyperSphereDiff to align hyperspherical structures with directional noise, preserving class geometry and effectively capturing angular uncertainty. We demonstrate both theoretically and empirically that this approach aligns the generative process with the intrinsic geometry of hyperspherical data, resulting in more accurate and geometry-aware generative models. We evaluate our framework on four object datasets and two face datasets, showing that incorporating angular uncertainty better preserves the underlying hyperspherical manifold. Resources are available at: {https://github.com/IAB-IITJ/Harmonizing-Geometry-and-Uncertainty-Diffusion-with-Hyperspheres/}

Typical generative diffusion models rely on a Gaussian diffusion process for training the backward transformations, which can then be used to generate samples from Gaussian noise. However, real world data often takes place in discrete-state spaces, including many scientific applications. Here, we develop a theoretical formulation for arbitrary discrete-state Markov processes in the forward diffusion process using exact (as opposed to variational) analysis. We relate the theory to the existing continuous-state Gaussian diffusion as well as other approaches to discrete diffusion, and identify the corresponding reverse-time stochastic process and score function in the continuous-time setting, and the reverse-time mapping in the discrete-time setting. As an example of this framework, we introduce ``Blackout Diffusion'', which learns to produce samples from an empty image instead of from noise. Numerical experiments on the CIFAR-10, Binarized MNIST, and CelebA datasets confirm the feasibility of our approach. Generalizing from specific (Gaussian) forward processes to discrete-state processes without a variational approximation sheds light on how to interpret diffusion models, which we discuss.

Modeling Lagrangian turbulence remains a fundamental challenge due to its multiscale, intermittent, and non-Gaussian nature. Recent advances in data-driven diffusion models have enabled the generation of realistic Lagrangian velocity trajectories that accurately reproduce statistical properties across scales and capture rare extreme events. This study investigates three key aspects of diffusion-based modeling for Lagrangian turbulence. First, we assess architectural robustness by comparing a U-Net backbone with a transformer-based alternative, finding strong consistency in generated trajectories, with only minor discrepancies at small scales. Second, leveraging a deterministic variant of diffusion model formulation, namely the deterministic denoising diffusion implicit model (DDIM), we identify structured features in the initial latent noise that align consistently with extreme acceleration events. Third, we explore accelerated generation by reducing the number of diffusion steps, and find that DDIM enables substantial speedups with minimal loss of statistical fidelity. These findings highlight the robustness of diffusion models and their potential for interpretable, scalable modeling of complex turbulent systems.

This work proposes a simple yet effective sampling framework for combinatorial optimization (CO). Our method builds on discrete Langevin dynamics (LD), an efficient gradient-guided generative paradigm. However, we observe that directly applying LD often leads to limited exploration. To overcome this limitation, we propose the Regularized Langevin Dynamics (RLD), which enforces an expected distance between the sampled and current solutions, effectively avoiding local minima. We develop two CO solvers on top of RLD, one based on simulated annealing (SA), and the other one based on neural network (NN). Empirical results on three classic CO problems demonstrate that both of our methods can achieve comparable or better performance against the previous state-of-the-art (SOTA) SA- and NN-based solvers. In particular, our SA algorithm reduces the runtime of the previous SOTA SA method by up to 80\%, while achieving equal or superior performance. In summary, RLD offers a promising framework for enhancing both traditional heuristics and NN models to solve CO problems. Our code is available at https://github.com/Shengyu-Feng/RLD4CO.

We present a novel variational framework for performing inference in (neural) stochastic differential equations (SDEs) driven by Markov-approximate fractional Brownian motion (fBM). SDEs offer a versatile tool for modeling real-world continuous-time dynamic systems with inherent noise and randomness. Combining SDEs with the powerful inference capabilities of variational methods, enables the learning of representative function distributions through stochastic gradient descent. However, conventional SDEs typically assume the underlying noise to follow a Brownian motion (BM), which hinders their ability to capture long-term dependencies. In contrast, fractional Brownian motion (fBM) extends BM to encompass non-Markovian dynamics, but existing methods for inferring fBM parameters are either computationally demanding or statistically inefficient. In this paper, building upon the Markov approximation of fBM, we derive the evidence lower bound essential for efficient variational inference of posterior path measures, drawing from the well-established field of stochastic analysis. Additionally, we provide a closed-form expression to determine optimal approximation coefficients. Furthermore, we propose the use of neural networks to learn the drift, diffusion and control terms within our variational posterior, leading to the variational training of neural-SDEs. In this framework, we also optimize the Hurst index, governing the nature of our fractional noise. Beyond validation on synthetic data, we contribute a novel architecture for variational latent video prediction,-an approach that, to the best of our knowledge, enables the first variational neural-SDE application to video perception.

In this paper, we propose a probabilistic physics-guided framework, termed Physics-guided Deep Markov Model (PgDMM). The framework targets the inference of the characteristics and latent structure of nonlinear dynamical systems from measurement data, where exact inference of latent variables is typically intractable. A recently surfaced option pertains to leveraging variational inference to perform approximate inference. In such a scheme, transition and emission functions of the system are parameterized via feed-forward neural networks (deep generative models). However, due to the generalized and highly versatile formulation of neural network functions, the learned latent space often lacks physical interpretation and structured representation. To address this, we bridge physics-based state space models with Deep Markov Models, thus delivering a hybrid modeling framework for unsupervised learning and identification of nonlinear dynamical systems. The proposed framework takes advantage of the expressive power of deep learning, while retaining the driving physics of the dynamical system by imposing physics-driven restrictions on the side of the latent space. We demonstrate the benefits of such a fusion in terms of achieving improved performance on illustrative simulation examples and experimental case studies of nonlinear systems. Our results indicate that the physics-based models involved in the employed transition and emission functions essentially enforce a more structured and physically interpretable latent space, which is essential for enhancing and generalizing the predictive capabilities of deep learning-based models.

The diffusion models (DMs) have demonstrated the remarkable capability of generating images via learning the noised score function of data distribution. Current DM sampling techniques typically rely on first-order Langevin dynamics at each noise level, with efforts concentrated on refining inter-level denoising strategies. While leveraging additional second-order Hessian geometry to enhance the sampling quality of Langevin is a common practice in Markov chain Monte Carlo (MCMC), the naive attempts to utilize Hessian geometry in high-dimensional DMs lead to quadratic-complexity computational costs, rendering them non-scalable. In this work, we introduce a novel Levenberg-Marquardt-Langevin (LML) method that approximates the diffusion Hessian geometry in a training-free manner, drawing inspiration from the celebrated Levenberg-Marquardt optimization algorithm. Our approach introduces two key innovations: (1) A low-rank approximation of the diffusion Hessian, leveraging the DMs' inherent structure and circumventing explicit quadratic-complexity computations; (2) A damping mechanism to stabilize the approximated Hessian. This LML approximated Hessian geometry enables the diffusion sampling to execute more accurate steps and improve the image generation quality. We further conduct a theoretical analysis to substantiate the approximation error bound of low-rank approximation and the convergence property of the damping mechanism. Extensive experiments across multiple pretrained DMs validate that the LML method significantly improves image generation quality, with negligible computational overhead.

We introduce a novel framework for efficient sampling from complex, unnormalised target distributions by exploiting multiscale dynamics. Traditional score-based sampling methods either rely on learned approximations of the score function or involve computationally expensive nested Markov chain Monte Carlo (MCMC) loops. In contrast, the proposed approach leverages stochastic averaging within a slow-fast system of stochastic differential equations (SDEs) to estimate intermediate scores along a diffusion path without training or inner-loop MCMC. Two algorithms are developed under this framework: MultALMC, which uses multiscale annealed Langevin dynamics, and MultCDiff, based on multiscale controlled diffusions for the reverse-time Ornstein-Uhlenbeck process. Both overdamped and underdamped variants are considered, with theoretical guarantees of convergence to the desired diffusion path. The framework is extended to handle heavy-tailed target distributions using Student's t-based noise models and tailored fast-process dynamics. Empirical results across synthetic and real-world benchmarks, including multimodal and high-dimensional distributions, demonstrate that the proposed methods are competitive with existing samplers in terms of accuracy and efficiency, without the need for learned models.

We introduce a technique for extracting microstructural geometry from NMR lineshape analysis in porous materials at angstrom-scale resolution with the use of weak magnetic field gradients. Diverging from the generally held view of FID signals undergoing simple exponential decay, we show that a detailed analysis of the line shape can unravel structural geometry on much smaller scales than previously thought. While the original q-space PFG NMR relies on strong magnetic field gradients in order to achieve high spatial resolution, our current approach reaches comparable or higher resolution using much weaker gradients. As a model system, we simulated gas diffusion for xenon confined within carbon nanotubes over a range of temperatures and nanotube diameters in order to unveil manifestations of confinement in the diffusion behavior. We report a multiscale scheme that couples the above MD simulations with the generalized Langevin equation to estimate the transport properties of interest for this problem, such as diffusivity coefficients and NMR lineshapes, using the Green-Kubo correlation function to correctly evaluate time-dependent diffusion. Our results highlight how NMR methodologies can be adapted as effective means towards structural investigation at very small scales when dealing with complicated geometries. This method is expected to find applications in materials science, catalysis, biomedicine and other areas.

Riemannian diffusion models draw inspiration from standard Euclidean space diffusion models to learn distributions on general manifolds. Unfortunately, the additional geometric complexity renders the diffusion transition term inexpressible in closed form, so prior methods resort to imprecise approximations of the score matching training objective that degrade performance and preclude applications in high dimensions. In this work, we reexamine these approximations and propose several practical improvements. Our key observation is that most relevant manifolds are symmetric spaces, which are much more amenable to computation. By leveraging and combining various ans\"{a}tze, we can quickly compute relevant quantities to high precision. On low dimensional datasets, our correction produces a noticeable improvement, allowing diffusion to compete with other methods. Additionally, we show that our method enables us to scale to high dimensional tasks on nontrivial manifolds. In particular, we model QCD densities on SU(n) lattices and contrastively learned embeddings on high dimensional hyperspheres.

We study the problem of approximate sampling from non-log-concave distributions, e.g., Gaussian mixtures, which is often challenging even in low dimensions due to their multimodality. We focus on performing this task via Markov chain Monte Carlo (MCMC) methods derived from discretizations of the overdamped Langevin diffusions, which are commonly known as Langevin Monte Carlo algorithms. Furthermore, we are also interested in two nonsmooth cases for which a large class of proximal MCMC methods have been developed: (i) a nonsmooth prior is considered with a Gaussian mixture likelihood; (ii) a Laplacian mixture distribution. Such nonsmooth and non-log-concave sampling tasks arise from a wide range of applications to Bayesian inference and imaging inverse problems such as image deconvolution. We perform numerical simulations to compare the performance of most commonly used Langevin Monte Carlo algorithms.

Recent successful generative models are trained by fitting a neural network to an a-priori defined tractable probability density path taking noise to training examples. In this paper we investigate the space of Gaussian probability paths, which includes diffusion paths as an instance, and look for an optimal member in some useful sense. In particular, minimizing the Kinetic Energy (KE) of a path is known to make particles' trajectories simple, hence easier to sample, and empirically improve performance in terms of likelihood of unseen data and sample generation quality. We investigate Kinetic Optimal (KO) Gaussian paths and offer the following observations: (i) We show the KE takes a simplified form on the space of Gaussian paths, where the data is incorporated only through a single, one dimensional scalar function, called the data separation function. (ii) We characterize the KO solutions with a one dimensional ODE. (iii) We approximate data-dependent KO paths by approximating the data separation function and minimizing the KE. (iv) We prove that the data separation function converges to 1 in the general case of arbitrary normalized dataset consisting of n samples in d dimension as n/drightarrow 0. A consequence of this result is that the Conditional Optimal Transport (Cond-OT) path becomes kinetic optimal as n/drightarrow 0. We further support this theory with empirical experiments on ImageNet.

The sampling of probability distributions specified up to a normalization constant is an important problem in both machine learning and statistical mechanics. While classical stochastic sampling methods such as Markov Chain Monte Carlo (MCMC) or Langevin Dynamics (LD) can suffer from slow mixing times there is a growing interest in using normalizing flows in order to learn the transformation of a simple prior distribution to the given target distribution. Here we propose a generalized and combined approach to sample target densities: Stochastic Normalizing Flows (SNF) -- an arbitrary sequence of deterministic invertible functions and stochastic sampling blocks. We show that stochasticity overcomes expressivity limitations of normalizing flows resulting from the invertibility constraint, whereas trainable transformations between sampling steps improve efficiency of pure MCMC/LD along the flow. By invoking ideas from non-equilibrium statistical mechanics we derive an efficient training procedure by which both the sampler's and the flow's parameters can be optimized end-to-end, and by which we can compute exact importance weights without having to marginalize out the randomness of the stochastic blocks. We illustrate the representational power, sampling efficiency and asymptotic correctness of SNFs on several benchmarks including applications to sampling molecular systems in equilibrium.

We discuss the use of tunneling electron current to control and catalyze chemical reactions. Assuming the separation of time scales for electronic and nuclear dynamics we employ the Langevin equation for the reaction coordinate. The Langevin equation contains current-induced forces and is used to define nonequilibrium, effective potential energy surface for current-carrying molecular systems. The current-induced forces are computed via Keldysh nonequilibrium Green's functions. Once the nonequilibrium, current-depended potential energy surface is defined, the chemical reaction is modeled as an escape of a Brownian particle from the potential well. We demonstrate that the barrier between the reactant and the product states can be controlled by the bias voltage. When the molecule is asymmetrically coupled to the electrodes, the reaction can be catalyzed or stopped depending on the polarity of the tunneling current.

This study introduces amangkurat, an open-source Python library designed for the robust numerical simulation of relativistic scalar field dynamics governed by the nonlinear Klein-Gordon equation in (1+1)D spacetime. The software implements a hybrid computational strategy that couples Fourier pseudo-spectral spatial discretization with a symplectic Størmer-Verlet temporal integrator, ensuring both exponential spatial convergence for smooth solutions and long-term preservation of Hamiltonian structure. To optimize performance, the solver incorporates adaptive timestepping based on Courant-Friedrichs-Lewy (CFL) stability criteria and utilizes Just-In-Time (JIT) compilation for parallelized force computation. The library's capabilities are validated across four canonical physical regimes: dispersive linear wave propagation, static topological kink preservation in phi-fourth theory, integrable breather dynamics in the sine-Gordon model, and non-integrable kink-antikink collisions. Beyond standard numerical validation, this work establishes a multi-faceted analysis framework employing information-theoretic entropy metrics (Shannon, Rényi, and Tsallis), kernel density estimation, and phase space reconstruction to quantify the distinct phenomenological signatures of these regimes. Statistical hypothesis testing confirms that these scenarios represent statistically distinguishable dynamical populations. Benchmarks on standard workstation hardware demonstrate that the implementation achieves high computational efficiency, making it a viable platform for exploratory research and education in nonlinear field theory.

We propose efficient Langevin Monte Carlo algorithms for sampling distributions with nonsmooth convex composite potentials, which is the sum of a continuously differentiable function and a possibly nonsmooth function. We devise such algorithms leveraging recent advances in convex analysis and optimization methods involving Bregman divergences, namely the Bregman--Moreau envelopes and the Bregman proximity operators, and in the Langevin Monte Carlo algorithms reminiscent of mirror descent. The proposed algorithms extend existing Langevin Monte Carlo algorithms in two aspects -- the ability to sample nonsmooth distributions with mirror descent-like algorithms, and the use of the more general Bregman--Moreau envelope in place of the Moreau envelope as a smooth approximation of the nonsmooth part of the potential. A particular case of the proposed scheme is reminiscent of the Bregman proximal gradient algorithm. The efficiency of the proposed methodology is illustrated with various sampling tasks at which existing Langevin Monte Carlo methods are known to perform poorly.

We present 1d-qt-ideal-solver, an open-source Python library for simulating one-dimensional quantum tunneling dynamics under idealized coherent conditions. The solver implements the split-operator method with second-order Trotter-Suzuki factorization, utilizing FFT-based spectral differentiation for the kinetic operator and complex absorbing potentials to eliminate boundary reflections. Numba just-in-time compilation achieves performance comparable to compiled languages while maintaining code accessibility. We validate the implementation through two canonical test cases: rectangular barriers modeling field emission through oxide layers and Gaussian barriers approximating scanning tunneling microscopy interactions. Both simulations achieve exceptional numerical fidelity with machine-precision energy conservation over femtosecond-scale propagation. Comparative analysis employing information-theoretic measures and nonparametric hypothesis tests reveals that rectangular barriers exhibit moderately higher transmission coefficients than Gaussian barriers in the over-barrier regime, though Jensen-Shannon divergence analysis indicates modest practical differences between geometries. Phase space analysis confirms complete decoherence when averaged over spatial-temporal domains. The library name reflects its scope: idealized signifies deliberate exclusion of dissipation, environmental coupling, and many-body interactions, limiting applicability to qualitative insights and pedagogical purposes rather than quantitative experimental predictions. Distributed under the MIT License, the library provides a deployable tool for teaching quantum mechanics and preliminary exploration of tunneling dynamics.

Denoising Diffusion Models (DDMs) have emerged as a strong competitor to Generative Adversarial Networks (GANs). However, despite their widespread use in image synthesis and editing applications, their latent space is still not as well understood. Recently, a semantic latent space for DDMs, coined `h-space', was shown to facilitate semantic image editing in a way reminiscent of GANs. The h-space is comprised of the bottleneck activations in the DDM's denoiser across all timesteps of the diffusion process. In this paper, we explore the properties of h-space and propose several novel methods for finding meaningful semantic directions within it. We start by studying unsupervised methods for revealing interpretable semantic directions in pretrained DDMs. Specifically, we show that global latent directions emerge as the principal components in the latent space. Additionally, we provide a novel method for discovering image-specific semantic directions by spectral analysis of the Jacobian of the denoiser w.r.t. the latent code. Next, we extend the analysis by finding directions in a supervised fashion in unconditional DDMs. We demonstrate how such directions can be found by relying on either a labeled data set of real images or by annotating generated samples with a domain-specific attribute classifier. We further show how to semantically disentangle the found direction by simple linear projection. Our approaches are applicable without requiring any architectural modifications, text-based guidance, CLIP-based optimization, or model fine-tuning.

Connecting optimal transport and variational inference, we present a principled and systematic framework for sampling and generative modelling centred around divergences on path space. Our work culminates in the development of the Controlled Monte Carlo Diffusion sampler (CMCD) for Bayesian computation, a score-based annealing technique that crucially adapts both forward and backward dynamics in a diffusion model. On the way, we clarify the relationship between the EM-algorithm and iterative proportional fitting (IPF) for Schr{\"o}dinger bridges, deriving as well a regularised objective that bypasses the iterative bottleneck of standard IPF-updates. Finally, we show that CMCD has a strong foundation in the Jarzinsky and Crooks identities from statistical physics, and that it convincingly outperforms competing approaches across a wide array of experiments.

Recently, diffusion models have made remarkable progress in text-to-image (T2I) generation, synthesizing images with high fidelity and diverse contents. Despite this advancement, latent space smoothness within diffusion models remains largely unexplored. Smooth latent spaces ensure that a perturbation on an input latent corresponds to a steady change in the output image. This property proves beneficial in downstream tasks, including image interpolation, inversion, and editing. In this work, we expose the non-smoothness of diffusion latent spaces by observing noticeable visual fluctuations resulting from minor latent variations. To tackle this issue, we propose Smooth Diffusion, a new category of diffusion models that can be simultaneously high-performing and smooth. Specifically, we introduce Step-wise Variation Regularization to enforce the proportion between the variations of an arbitrary input latent and that of the output image is a constant at any diffusion training step. In addition, we devise an interpolation standard deviation (ISTD) metric to effectively assess the latent space smoothness of a diffusion model. Extensive quantitative and qualitative experiments demonstrate that Smooth Diffusion stands out as a more desirable solution not only in T2I generation but also across various downstream tasks. Smooth Diffusion is implemented as a plug-and-play Smooth-LoRA to work with various community models. Code is available at https://github.com/SHI-Labs/Smooth-Diffusion.

Diffusion-based generative models use stochastic differential equations (SDEs) and their equivalent ordinary differential equations (ODEs) to establish a smooth connection between a complex data distribution and a tractable prior distribution. In this paper, we identify several intriguing trajectory properties in the ODE-based sampling process of diffusion models. We characterize an implicit denoising trajectory and discuss its vital role in forming the coupled sampling trajectory with a strong shape regularity, regardless of the generated content. We also describe a dynamic programming-based scheme to make the time schedule in sampling better fit the underlying trajectory structure. This simple strategy requires minimal modification to any given ODE-based numerical solvers and incurs negligible computational cost, while delivering superior performance in image generation, especially in 5sim 10 function evaluations.

Accurate free-energy estimation is essential in molecular simulation, yet the periodic boundary conditions (PBC) commonly used in computer simulations have rarely been explicitly exploited. Equilibrium methods such as umbrella sampling, metadynamics, and adaptive biasing force require extensive sampling, while non-equilibrium pulling with Jarzynski's equality suffers from poor convergence due to exponential averaging. Here, we introduce a physics-informed, score-based diffusion framework: by mapping PBC simulations onto a Brownian particle in a periodic potential, we derive the Fokker-Planck steady-state score that directly encodes free-energy gradients. A neural network is trained on non-equilibrium trajectories to learn this score, providing a principled scheme to efficiently reconstruct the potential of mean force (PMF). On benchmark periodic potentials and small-molecule membrane permeation, our method is up to one order of magnitude more efficient than umbrella sampling.

This article considers the popular MCMC method of unadjusted Langevin Monte Carlo (LMC) and provides a non-asymptotic analysis of its sampling error in 2-Wasserstein distance. The proof is based on a refinement of mean-square analysis in Li et al. (2019), and this refined framework automates the analysis of a large class of sampling algorithms based on discretizations of contractive SDEs. Using this framework, we establish an O(d/epsilon) mixing time bound for LMC, without warm start, under the common log-smooth and log-strongly-convex conditions, plus a growth condition on the 3rd-order derivative of the potential of target measures. This bound improves the best previously known O(d/epsilon) result and is optimal (in terms of order) in both dimension d and accuracy tolerance epsilon for target measures satisfying the aforementioned assumptions. Our theoretical analysis is further validated by numerical experiments.

Cavity optomechanical systems in the quantum regime consist of a cavity mode and mechanical element coupled together through radiation pressure. In the nonlinear optomechanical regime, open-system dynamics is generally challenging to treat analytically, since the noise terms do not commute with the optomechanical interaction term. Specifically, a general treatment of both Markovian and non-Markovian mechanical noise in the nonlinear optomechanical regime is still outstanding. Here we address this question by solving the full dynamics of an optomechanical system in the nonlinear regime where the mechanical element interacts with a bath of harmonic oscillators, representing full quantum Brownian motion. The solutions, which are exact and analytic, allow us to consider the strength of the optomechanical nonlinearity in the presence of both Markovian (Ohmic) and non-Markovian (sub-Ohmic and super-Ohmic) baths. We show that that while the strength of the nonlinearity is generally reduced by a Markovian bath spectrum, it can be enhanced by constructing a bath with a highly non-Markovian structure. The results have potential implications for future optomechanical experiments which seek to achieve a strong optomechanical nonlinearity.

Recent years have witnessed significant progress in developing efficient training and fast sampling approaches for diffusion models. A recent remarkable advancement is the use of stochastic differential equations (SDEs) to describe data perturbation and generative modeling in a unified mathematical framework. In this paper, we reveal several intriguing geometric structures of diffusion models and contribute a simple yet powerful interpretation to their sampling dynamics. Through carefully inspecting a popular variance-exploding SDE and its marginal-preserving ordinary differential equation (ODE) for sampling, we discover that the data distribution and the noise distribution are smoothly connected with an explicit, quasi-linear sampling trajectory, and another implicit denoising trajectory, which even converges faster in terms of visual quality. We also establish a theoretical relationship between the optimal ODE-based sampling and the classic mean-shift (mode-seeking) algorithm, with which we can characterize the asymptotic behavior of diffusion models and identify the score deviation. These new geometric observations enable us to improve previous sampling algorithms, re-examine latent interpolation, as well as re-explain the working principles of distillation-based fast sampling techniques.

Designing biological sequences is an important challenge that requires satisfying complex constraints and thus is a natural problem to address with deep generative modeling. Diffusion generative models have achieved considerable success in many applications. Score-based generative stochastic differential equations (SDE) model is a continuous-time diffusion model framework that enjoys many benefits, but the originally proposed SDEs are not naturally designed for modeling discrete data. To develop generative SDE models for discrete data such as biological sequences, here we introduce a diffusion process defined in the probability simplex space with stationary distribution being the Dirichlet distribution. This makes diffusion in continuous space natural for modeling discrete data. We refer to this approach as Dirchlet diffusion score model. We demonstrate that this technique can generate samples that satisfy hard constraints using a Sudoku generation task. This generative model can also solve Sudoku, including hard puzzles, without additional training. Finally, we applied this approach to develop the first human promoter DNA sequence design model and showed that designed sequences share similar properties with natural promoter sequences.

We introduce a theoretical framework for sampling from unnormalized densities based on a smoothing scheme that uses an isotropic Gaussian kernel with a single fixed noise scale. We prove one can decompose sampling from a density (minimal assumptions made on the density) into a sequence of sampling from log-concave conditional densities via accumulation of noisy measurements with equal noise levels. Our construction is unique in that it keeps track of a history of samples, making it non-Markovian as a whole, but it is lightweight algorithmically as the history only shows up in the form of a running empirical mean of samples. Our sampling algorithm generalizes walk-jump sampling (Saremi & Hyv\"arinen, 2019). The "walk" phase becomes a (non-Markovian) chain of (log-concave) Markov chains. The "jump" from the accumulated measurements is obtained by empirical Bayes. We study our sampling algorithm quantitatively using the 2-Wasserstein metric and compare it with various Langevin MCMC algorithms. We also report a remarkable capacity of our algorithm to "tunnel" between modes of a distribution.

Large nonlinear recurrent neural networks with random couplings generate high-dimensional, potentially chaotic activity whose structure is of interest in neuroscience and other fields. A fundamental object encoding the collective structure of this activity is the N times N covariance matrix. Prior analytical work on the covariance matrix has been limited to low-dimensional summary statistics. Recent work proposed an ansatz in which, at large N, the covariance matrix for a typical quenched realization takes the same form as that of a linear network with the same couplings, driven by independent noise, with DMFT order parameters setting the transfer function and the noise spectrum. Here, we derive this ansatz using the two-site cavity method, providing two derivations with complementary perspectives. The first decomposes each unit's activity into a linear response to its local field and a nonlinear residual, and shows that cross-covariances between residuals at distinct sites are strongly suppressed, so the residuals act as independent noise driving a linear network. The second derives a self-consistent matrix equation for the covariance matrix. A naive Gaussian closure for the joint statistics of local fields at distinct sites misses cross terms that, in a linear network, would be generated by an external drive. The cavity method recovers these terms from non-Gaussian contributions, revealing an emergent external drive. Higher-order cross-site moments follow a Wick-like decomposition into products of pairwise covariances at leading order, reducing them to the linear-equivalent form. We verify the predictions in simulations. These results extend linear equivalence from feedforward high-dimensional nonlinear systems, where the activations are independent of the weights, to recurrent networks, where the activations are correlated with the couplings that generate them.

Generative modeling of crystal data distribution is an important yet challenging task due to the unique periodic physical symmetry of crystals. Diffusion-based methods have shown early promise in modeling crystal distribution. More recently, Bayesian Flow Networks were introduced to aggregate noisy latent variables, resulting in a variance-reduced parameter space that has been shown to be advantageous for modeling Euclidean data distributions with structural constraints (Song et al., 2023). Inspired by this, we seek to unlock its potential for modeling variables located in non-Euclidean manifolds e.g. those within crystal structures, by overcoming challenging theoretical issues. We introduce CrysBFN, a novel crystal generation method by proposing a periodic Bayesian flow, which essentially differs from the original Gaussian-based BFN by exhibiting non-monotonic entropy dynamics. To successfully realize the concept of periodic Bayesian flow, CrysBFN integrates a new entropy conditioning mechanism and empirically demonstrates its significance compared to time-conditioning. Extensive experiments over both crystal ab initio generation and crystal structure prediction tasks demonstrate the superiority of CrysBFN, which consistently achieves new state-of-the-art on all benchmarks. Surprisingly, we found that CrysBFN enjoys a significant improvement in sampling efficiency, e.g., ~100x speedup 10 v.s. 2000 steps network forwards) compared with previous diffusion-based methods on MP-20 dataset. Code is available at https://github.com/wu-han-lin/CrysBFN.

Lagrangian turbulence lies at the core of numerous applied and fundamental problems related to the physics of dispersion and mixing in engineering, bio-fluids, atmosphere, oceans, and astrophysics. Despite exceptional theoretical, numerical, and experimental efforts conducted over the past thirty years, no existing models are capable of faithfully reproducing statistical and topological properties exhibited by particle trajectories in turbulence. We propose a machine learning approach, based on a state-of-the-art diffusion model, to generate single-particle trajectories in three-dimensional turbulence at high Reynolds numbers, thereby bypassing the need for direct numerical simulations or experiments to obtain reliable Lagrangian data. Our model demonstrates the ability to reproduce most statistical benchmarks across time scales, including the fat-tail distribution for velocity increments, the anomalous power law, and the increased intermittency around the dissipative scale. Slight deviations are observed below the dissipative scale, particularly in the acceleration and flatness statistics. Surprisingly, the model exhibits strong generalizability for extreme events, producing events of higher intensity and rarity that still match the realistic statistics. This paves the way for producing synthetic high-quality datasets for pre-training various downstream applications of Lagrangian turbulence.

Deep neural networks have become increasingly of interest in dynamical system prediction, but out-of-distribution generalization and long-term stability still remains challenging. In this work, we treat the domain parameters of dynamical systems as factors of variation of the data generating process. By leveraging ideas from supervised disentanglement and causal factorization, we aim to separate the domain parameters from the dynamics in the latent space of generative models. In our experiments we model dynamics both in phase space and in video sequences and conduct rigorous OOD evaluations. Results indicate that disentangled VAEs adapt better to domain parameters spaces that were not present in the training data. At the same time, disentanglement can improve the long-term and out-of-distribution predictions of state-of-the-art models in video sequences.

The aim of this paper is to present an elementary computable theory of probability, random variables and stochastic processes. The probability theory is baed on existing approaches using valuations and lower integrals. Various approaches to random variables are discussed, including the approach based on completions in a Polish space. We apply the theory to the study of stochastic dynamical systems in discrete-time, and give a brief exposition of the Wiener process as a foundation for stochastic differential equations. The theory is based within the framework of type-two effectivity, so has an explicit direct link with Turing computation, and is expressed in a system of computable types and operations, so has a clean mathematical description.

The steep computational cost of diffusion models at inference hinders their use as fast physics emulators. In the context of image and video generation, this computational drawback has been addressed by generating in the latent space of an autoencoder instead of the pixel space. In this work, we investigate whether a similar strategy can be effectively applied to the emulation of dynamical systems and at what cost. We find that the accuracy of latent-space emulation is surprisingly robust to a wide range of compression rates (up to 1000x). We also show that diffusion-based emulators are consistently more accurate than non-generative counterparts and compensate for uncertainty in their predictions with greater diversity. Finally, we cover practical design choices, spanning from architectures to optimizers, that we found critical to train latent-space emulators.

Chemical reaction networks can undergo nonequilibrium phase transitions upon variation of external control parameters like the chemical potential of a species. We investigate the flux in the associated chemostats that is proportional to the entropy production and its critical fluctuations within the Schlögl model. Numerical simulations show that the corresponding diffusion coefficient diverges at the critical point as a function of system size. In the vicinity of the critical point, the diffusion coefficient follows a scaling form. We develop an analytical approach based on the chemical Langevin equation and van Kampen's system size expansion that yields the corresponding exponents in the monostable regime. In the bistable regime, we rely on a two-state approximation in order to analytically describe the critical behavior.

Stochastic gradient MCMC methods, such as stochastic gradient Langevin dynamics (SGLD), employ fast but noisy gradient estimates to enable large-scale posterior sampling. Although we can easily extend SGLD to distributed settings, it suffers from two issues when applied to federated non-IID data. First, the variance of these estimates increases significantly. Second, delaying communication causes the Markov chains to diverge from the true posterior even for very simple models. To alleviate both these problems, we propose conducive gradients, a simple mechanism that combines local likelihood approximations to correct gradient updates. Notably, conducive gradients are easy to compute, and since we only calculate the approximations once, they incur negligible overhead. We apply conducive gradients to distributed stochastic gradient Langevin dynamics (DSGLD) and call the resulting method federated stochastic gradient Langevin dynamics (FSGLD). We demonstrate that our approach can handle delayed communication rounds, converging to the target posterior in cases where DSGLD fails. We also show that FSGLD outperforms DSGLD for non-IID federated data with experiments on metric learning and neural networks.

This paper concerns a long-range random walk in random environment in dimension 1+1, where the environmental disorder is independent in space but has long-range correlations in time. We prove that two types of rescaled partition functions converge weakly to the Stratonovich solution and the It\^o-Skorohod solution respectively of a fractional stochastic heat equation with multiplicative Gaussian noise which is white in space and colored in time.

We show how to extract from a sufficiently long time series of stationary fluctuations of chemical reactions an estimate of the entropy production. This method, which is based on recent work on fluctuation theorems, is direct, non-invasive, does not require any knowledge about the underlying dynamics, and is applicable even when only partial information is available. We apply it to simple stochastic models of chemical reactions involving a finite number of states, and for this case, we study how the estimate of dissipation is affected by the degree of coarse-graining present in the input data.

In this paper we study the out-of-equilibrium phase diagram of the quantum version of Derrida's Random Energy Model, which is the simplest model of mean-field spin glasses. We interpret its corresponding quantum dynamics in Fock space as a one-particle problem in very high dimension to which we apply different theoretical methods tailored for high-dimensional lattices: the Forward-Scattering Approximation, a mapping to the Rosenzweig-Porter model, and the cavity method. Our results indicate the existence of two transition lines and three distinct dynamical phases: a completely many-body localized phase at low energy, a fully ergodic phase at high energy, and a multifractal "bad metal" phase at intermediate energy. In the latter, eigenfunctions occupy a diverging volume, yet an exponentially vanishing fraction of the total Hilbert space. We discuss the limitations of our approximations and the relationship with previous studies.

Irregular multivariate time series impose a trade-off for long-horizon forecasting: discrete methods can distort temporal structure via re-gridding, while continuous-time models often require sequential solvers prone to drift. To bridge this gap, we present Latent Laplace Diffusion (LLapDiff), a generative framework that models the target as a low-dimensional latent trajectory, enabling horizon-wide generation without step-by-step integration over physical time. We guide the reverse process utilizing a stable modal parameterization motivated by stochastic port-Hamiltonian dynamics, and parameterize its mean evolution in the Laplace domain via learnable complex-conjugate poles, enabling direct evaluation over irregular timestamps. We also link continuous dynamics to irregular observations through renewal-averaging analysis, which maps sampling gaps to effective event-domain poles and motivates a gap-aware history summarizer. Extensive experiments show that LLapDiff improves over baselines in long-horizon forecasting, and its continuous-time generative nature supports missing-value imputation by querying the same model at historical timestamps. Code is available at https://github.com/pixelhero98/LLapDiffusion.

A fully differential calculation in perturbative quantum chromodynamics is presented for the production of massive photon pairs at hadron colliders. All next-to-leading order perturbative contributions from quark-antiquark, gluon-(anti)quark, and gluon-gluon subprocesses are included, as well as all-orders resummation of initial-state gluon radiation valid at next-to-next-to-leading logarithmic accuracy. The region of phase space is specified in which the calculation is most reliable. Good agreement is demonstrated with data from the Fermilab Tevatron, and predictions are made for more detailed tests with CDF and DO data. Predictions are shown for distributions of diphoton pairs produced at the energy of the Large Hadron Collider (LHC). Distributions of the diphoton pairs from the decay of a Higgs boson are contrasted with those produced from QCD processes at the LHC, showing that enhanced sensitivity to the signal can be obtained with judicious selection of events.

Diffusion models have been recently studied as powerful generative inverse problem solvers, owing to their high quality reconstructions and the ease of combining existing iterative solvers. However, most works focus on solving simple linear inverse problems in noiseless settings, which significantly under-represents the complexity of real-world problems. In this work, we extend diffusion solvers to efficiently handle general noisy (non)linear inverse problems via approximation of the posterior sampling. Interestingly, the resulting posterior sampling scheme is a blended version of diffusion sampling with the manifold constrained gradient without a strict measurement consistency projection step, yielding a more desirable generative path in noisy settings compared to the previous studies. Our method demonstrates that diffusion models can incorporate various measurement noise statistics such as Gaussian and Poisson, and also efficiently handle noisy nonlinear inverse problems such as Fourier phase retrieval and non-uniform deblurring. Code available at https://github.com/DPS2022/diffusion-posterior-sampling

We present high quality image synthesis results using diffusion probabilistic models, a class of latent variable models inspired by considerations from nonequilibrium thermodynamics. Our best results are obtained by training on a weighted variational bound designed according to a novel connection between diffusion probabilistic models and denoising score matching with Langevin dynamics, and our models naturally admit a progressive lossy decompression scheme that can be interpreted as a generalization of autoregressive decoding. On the unconditional CIFAR10 dataset, we obtain an Inception score of 9.46 and a state-of-the-art FID score of 3.17. On 256x256 LSUN, we obtain sample quality similar to ProgressiveGAN. Our implementation is available at https://github.com/hojonathanho/diffusion

We revisit the theoretical properties of Hamiltonian stochastic differential equations (SDES) for Bayesian posterior sampling, and we study the two types of errors that arise from numerical SDE simulation: the discretization error and the error due to noisy gradient estimates in the context of data subsampling. Our main result is a novel analysis for the effect of mini-batches through the lens of differential operator splitting, revising previous literature results. The stochastic component of a Hamiltonian SDE is decoupled from the gradient noise, for which we make no normality assumptions. This leads to the identification of a convergence bottleneck: when considering mini-batches, the best achievable error rate is O(eta^2), with eta being the integrator step size. Our theoretical results are supported by an empirical study on a variety of regression and classification tasks for Bayesian neural networks.

Rydberg atom arrays have emerged as a powerful platform to simulate a number of exotic quantum ground states and phase transitions. To verify these capabilities numerically, we develop a versatile quantum Monte Carlo sampling technique which operates in the reduced Hilbert space generated by enforcing the constraint of a Rydberg blockade. We use the framework of stochastic series expansion and show that in the restricted space, the configuration space of operator strings can be understood as a hard rod gas in d+1 dimensions. We use this mapping to develop cluster algorithms which can be visualized as various non-local movements of rods. We study the efficiency of each of our updates individually and collectively. To elucidate the utility of the algorithm, we show that it can efficiently generate the phase diagram of a Rydberg atom array, to temperatures much smaller than all energy scales involved, on a Kagom\'e link lattice. This is of broad interest as the presence of a Z_2 spin liquid has been hypothesized recently.

Recent works exploring deep learning application to dynamical systems modeling have demonstrated that embedding physical priors into neural networks can yield more effective, physically-realistic, and data-efficient models. However, in the absence of complete prior knowledge of a dynamical system's physical characteristics, determining the optimal structure and optimization strategy for these models can be difficult. In this work, we explore methods for discovering neural state space dynamics models for system identification. Starting with a design space of block-oriented state space models and structured linear maps with strong physical priors, we encode these components into a model genome alongside network structure, penalty constraints, and optimization hyperparameters. Demonstrating the overall utility of the design space, we employ an asynchronous genetic search algorithm that alternates between model selection and optimization and obtains accurate physically consistent models of three physical systems: an aerodynamics body, a continuous stirred tank reactor, and a two tank interacting system.

Learning the distribution of data on Riemannian manifolds is crucial for modeling data from non-Euclidean space, which is required by many applications in diverse scientific fields. Yet, existing generative models on manifolds suffer from expensive divergence computation or rely on approximations of heat kernel. These limitations restrict their applicability to simple geometries and hinder scalability to high dimensions. In this work, we introduce the Riemannian Diffusion Mixture, a principled framework for building a generative diffusion process on manifolds. Instead of following the denoising approach of previous diffusion models, we construct a diffusion process using a mixture of bridge processes derived on general manifolds without requiring heat kernel estimations. We develop a geometric understanding of the mixture process, deriving the drift as a weighted mean of tangent directions to the data points that guides the process toward the data distribution. We further propose a scalable training objective for learning the mixture process that readily applies to general manifolds. Our method achieves superior performance on diverse manifolds with dramatically reduced number of in-training simulation steps for general manifolds.

The striking fractal geometry of strange attractors underscores the generative nature of chaos: like probability distributions, chaotic systems can be repeatedly measured to produce arbitrarily-detailed information about the underlying attractor. Chaotic systems thus pose a unique challenge to modern statistical learning techniques, while retaining quantifiable mathematical properties that make them controllable and interpretable as benchmarks. Here, we present a growing database currently comprising 131 known chaotic dynamical systems spanning fields such as astrophysics, climatology, and biochemistry. Each system is paired with precomputed multivariate and univariate time series. Our dataset has comparable scale to existing static time series databases; however, our systems can be re-integrated to produce additional datasets of arbitrary length and granularity. Our dataset is annotated with known mathematical properties of each system, and we perform feature analysis to broadly categorize the diverse dynamics present across the collection. Chaotic systems inherently challenge forecasting models, and across extensive benchmarks we correlate forecasting performance with the degree of chaos present. We also exploit the unique generative properties of our dataset in several proof-of-concept experiments: surrogate transfer learning to improve time series classification, importance sampling to accelerate model training, and benchmarking symbolic regression algorithms.

In this work, we consider rather general and broad class of Markov chains, Ito chains, that look like Euler-Maryama discretization of some Stochastic Differential Equation. The chain we study is a unified framework for theoretical analysis. It comes with almost arbitrary isotropic and state-dependent noise instead of normal and state-independent one as in most related papers. Moreover, in our chain the drift and diffusion coefficient can be inexact in order to cover wide range of applications as Stochastic Gradient Langevin Dynamics, sampling, Stochastic Gradient Descent or Stochastic Gradient Boosting. We prove the bound in W_{2}-distance between the laws of our Ito chain and corresponding differential equation. These results improve or cover most of the known estimates. And for some particular cases, our analysis is the first.

We study the statistics of the local resolvent and non-ergodic properties of eigenvectors for a generalised Rosenzweig-Porter Ntimes N random matrix model, undergoing two transitions separated by a delocalised non-ergodic phase. Interpreting the model as the combination of on-site random energies {a_i} and a structurally disordered hopping, we found that each eigenstate is delocalised over N^{2-gamma} sites close in energy |a_j-a_i|leq N^{1-gamma} in agreement with Kravtsov et al, arXiv:1508.01714. Our other main result, obtained combining a recurrence relation for the resolvent matrix with insights from Dyson's Brownian motion, is to show that the properties of the non-ergodic delocalised phase can be probed studying the statistics of the local resolvent in a non-standard scaling limit.

Diffusion models have achieved unprecedented performance in generative modeling. The commonly-adopted formulation of the latent code of diffusion models is a sequence of gradually denoised samples, as opposed to the simpler (e.g., Gaussian) latent space of GANs, VAEs, and normalizing flows. This paper provides an alternative, Gaussian formulation of the latent space of various diffusion models, as well as an invertible DPM-Encoder that maps images into the latent space. While our formulation is purely based on the definition of diffusion models, we demonstrate several intriguing consequences. (1) Empirically, we observe that a common latent space emerges from two diffusion models trained independently on related domains. In light of this finding, we propose CycleDiffusion, which uses DPM-Encoder for unpaired image-to-image translation. Furthermore, applying CycleDiffusion to text-to-image diffusion models, we show that large-scale text-to-image diffusion models can be used as zero-shot image-to-image editors. (2) One can guide pre-trained diffusion models and GANs by controlling the latent codes in a unified, plug-and-play formulation based on energy-based models. Using the CLIP model and a face recognition model as guidance, we demonstrate that diffusion models have better coverage of low-density sub-populations and individuals than GANs. The code is publicly available at https://github.com/ChenWu98/cycle-diffusion.

We establish a fundamental connection between score-based diffusion models and non-equilibrium thermodynamics by deriving performance limits based on entropy rates. Our main theoretical contribution is a lower bound on the negative log-likelihood of the data that relates model performance to entropy rates of diffusion processes. We numerically validate this bound on a synthetic dataset and investigate its tightness. By building a bridge to entropy rates - system, intrinsic, and exchange entropy - we provide new insights into the thermodynamic operation of these models, drawing parallels to Maxwell's demon and implications for thermodynamic computing hardware. Our framework connects generative modeling performance to fundamental physical principles through stochastic thermodynamics.

Originating from the diffusion phenomenon in physics that describes particle movement, the diffusion generative models inherit the characteristics of stochastic random walk in the data space along the denoising trajectory. However, the intrinsic mutual interference among image regions contradicts the need for practical downstream application scenarios where the preservation of low-level pixel information from given conditioning is desired (e.g., customization tasks like personalized generation and inpainting based on a user-provided single image). In this work, we investigate the diffusion (physics) in diffusion (machine learning) properties and propose our Cyclic One-Way Diffusion (COW) method to control the direction of diffusion phenomenon given a pre-trained frozen diffusion model for versatile customization application scenarios, where the low-level pixel information from the conditioning needs to be preserved. Notably, unlike most current methods that incorporate additional conditions by fine-tuning the base text-to-image diffusion model or learning auxiliary networks, our method provides a novel perspective to understand the task needs and is applicable to a wider range of customization scenarios in a learning-free manner. Extensive experiment results show that our proposed COW can achieve more flexible customization based on strict visual conditions in different application settings. Project page: https://wangruoyu02.github.io/cow.github.io/.

This paper introduces Diffusion Policy, a new way of generating robot behavior by representing a robot's visuomotor policy as a conditional denoising diffusion process. We benchmark Diffusion Policy across 11 different tasks from 4 different robot manipulation benchmarks and find that it consistently outperforms existing state-of-the-art robot learning methods with an average improvement of 46.9%. Diffusion Policy learns the gradient of the action-distribution score function and iteratively optimizes with respect to this gradient field during inference via a series of stochastic Langevin dynamics steps. We find that the diffusion formulation yields powerful advantages when used for robot policies, including gracefully handling multimodal action distributions, being suitable for high-dimensional action spaces, and exhibiting impressive training stability. To fully unlock the potential of diffusion models for visuomotor policy learning on physical robots, this paper presents a set of key technical contributions including the incorporation of receding horizon control, visual conditioning, and the time-series diffusion transformer. We hope this work will help motivate a new generation of policy learning techniques that are able to leverage the powerful generative modeling capabilities of diffusion models. Code, data, and training details will be publicly available.

We develop a framework for non-asymptotic analysis of deterministic samplers used for diffusion generative modeling. Several recent works have analyzed stochastic samplers using tools like Girsanov's theorem and a chain rule variant of the interpolation argument. Unfortunately, these techniques give vacuous bounds when applied to deterministic samplers. We give a new operational interpretation for deterministic sampling by showing that one step along the probability flow ODE can be expressed as two steps: 1) a restoration step that runs gradient ascent on the conditional log-likelihood at some infinitesimally previous time, and 2) a degradation step that runs the forward process using noise pointing back towards the current iterate. This perspective allows us to extend denoising diffusion implicit models to general, non-linear forward processes. We then develop the first polynomial convergence bounds for these samplers under mild conditions on the data distribution.

In a convergence of machine learning and biology, we reveal that diffusion models are evolutionary algorithms. By considering evolution as a denoising process and reversed evolution as diffusion, we mathematically demonstrate that diffusion models inherently perform evolutionary algorithms, naturally encompassing selection, mutation, and reproductive isolation. Building on this equivalence, we propose the Diffusion Evolution method: an evolutionary algorithm utilizing iterative denoising -- as originally introduced in the context of diffusion models -- to heuristically refine solutions in parameter spaces. Unlike traditional approaches, Diffusion Evolution efficiently identifies multiple optimal solutions and outperforms prominent mainstream evolutionary algorithms. Furthermore, leveraging advanced concepts from diffusion models, namely latent space diffusion and accelerated sampling, we introduce Latent Space Diffusion Evolution, which finds solutions for evolutionary tasks in high-dimensional complex parameter space while significantly reducing computational steps. This parallel between diffusion and evolution not only bridges two different fields but also opens new avenues for mutual enhancement, raising questions about open-ended evolution and potentially utilizing non-Gaussian or discrete diffusion models in the context of Diffusion Evolution.

The statistical mechanics of Gibbs is a juxtaposition of subjective, probabilistic ideas on the one hand and objective, mechanical ideas on the other. In this paper, we follow the path set out by Jaynes, including elements added subsequently to that original work, to explore the consequences of the purely statistical point of view. We show how standard methods in the equilibrium theory could have been derived simply from a description of the available problem information. In addition, our presentation leads to novel insights into questions associated with symmetry and non-equilibrium statistical mechanics. Two surprising consequences to be explored in further work are that (in)distinguishability factors are automatically predicted from the problem formulation and that a quantity related to the thermodynamic entropy production is found by considering information loss in non-equilibrium processes. Using the problem of ion channel thermodynamics as an example, we illustrate the idea of building up complexity by successively adding information to create progressively more complex descriptions of a physical system. Our result is that such statistical mechanical descriptions can be used to create transparent, computable, experimentally-relevant models that may be informed by more detailed atomistic simulations. We also derive a theory for the kinetic behavior of this system, identifying the nonequilibrium `process' free energy functional. The Gibbs relation for this functional is a fluctuation-dissipation theorem applicable arbitrarily far from equilibrium, that captures the effect of non-local and time-dependent behavior from transient driving forces. Based on this work, it is clear that statistical mechanics is a general tool for constructing the relationships between constraints on system information.

Diffusion models (DMs) have been adopted across diverse fields with its remarkable abilities in capturing intricate data distributions. In this paper, we propose a Fast Diffusion Model (FDM) to significantly speed up DMs from a stochastic optimization perspective for both faster training and sampling. We first find that the diffusion process of DMs accords with the stochastic optimization process of stochastic gradient descent (SGD) on a stochastic time-variant problem. Then, inspired by momentum SGD that uses both gradient and an extra momentum to achieve faster and more stable convergence than SGD, we integrate momentum into the diffusion process of DMs. This comes with a unique challenge of deriving the noise perturbation kernel from the momentum-based diffusion process. To this end, we frame the process as a Damped Oscillation system whose critically damped state -- the kernel solution -- avoids oscillation and yields a faster convergence speed of the diffusion process. Empirical results show that our FDM can be applied to several popular DM frameworks, e.g., VP, VE, and EDM, and reduces their training cost by about 50% with comparable image synthesis performance on CIFAR-10, FFHQ, and AFHQv2 datasets. Moreover, FDM decreases their sampling steps by about 3x to achieve similar performance under the same samplers. The code is available at https://github.com/sail-sg/FDM.

This chapter provides a pedagogical introduction and overview of spatial and temporal correlation and fluctuation effects resulting from the fundamentally stochastic kinetics underlying chemical reactions and the dynamics of populations or epidemics. After reviewing the assumptions and mean-field type approximations involved in the construction of chemical rate equations for uniform reactant densities, we first discuss spatial clustering in birth-death systems, where non-linearities are introduced through either density-limiting pair reactions, or equivalently via local imposition of finite carrying capacities. The competition of offspring production, death, and non-linear inhibition induces a population extinction threshold, which represents a non-equilibrium phase transition that separates active from absorbing states. This continuous transition is characterized by the universal scaling exponents of critical directed percolation clusters. Next we focus on the emergence of depletion zones in single-species annihilation processes and spatial population segregation with the associated reaction fronts in two-species pair annihilation. These strong (anti-)correlation effects are dynamically generated by the underlying stochastic kinetics. Finally, we address noise-induced and fluctuation-stabilized spatio-temporal patterns in basic predator-prey systems, exemplified by spreading activity fronts in the two-species Lotka-Volterra model as well as spiral structures in the May-Leonard variant of cyclically competing three-species systems akin to rock-paper-scissors games.

We propose a federated averaging Langevin algorithm (FA-LD) for uncertainty quantification and mean predictions with distributed clients. In particular, we generalize beyond normal posterior distributions and consider a general class of models. We develop theoretical guarantees for FA-LD for strongly log-concave distributions with non-i.i.d data and study how the injected noise and the stochastic-gradient noise, the heterogeneity of data, and the varying learning rates affect the convergence. Such an analysis sheds light on the optimal choice of local updates to minimize communication costs. Important to our approach is that the communication efficiency does not deteriorate with the injected noise in the Langevin algorithms. In addition, we examine in our FA-LD algorithm both independent and correlated noise used over different clients. We observe there is a trade-off between the pairs among communication, accuracy, and data privacy. As local devices may become inactive in federated networks, we also show convergence results based on different averaging schemes where only partial device updates are available. In such a case, we discover an additional bias that does not decay to zero.

Diffusion models are a class of probabilistic generative models that have been widely used as a prior for image processing tasks like text conditional generation and inpainting. We demonstrate that these models can be adapted to make predictions and provide uncertainty quantification for chaotic dynamical systems. In these applications, diffusion models can implicitly represent knowledge about outliers and extreme events; however, querying that knowledge through conditional sampling or measuring probabilities is surprisingly difficult. Existing methods for conditional sampling at inference time seek mainly to enforce the constraints, which is insufficient to match the statistics of the distribution or compute the probability of the chosen events. To achieve these ends, optimally one would use the conditional score function, but its computation is typically intractable. In this work, we develop a probabilistic approximation scheme for the conditional score function which provably converges to the true distribution as the noise level decreases. With this scheme we are able to sample conditionally on nonlinear userdefined events at inference time, and matches data statistics even when sampling from the tails of the distribution.

We study the bi-parameter local linearization of the one-dimensional nonlinear stochastic wave equation driven by a Gaussian noise, which is white in time and has a spatially homogeneous covariance structure of Riesz-kernel type. We establish that the second-order increments of the solution can be approximated by those of the corresponding linearized wave equation, modulated by the diffusion coefficient. These findings extend the previous results of Huang et al. HOO2024, which addressed the case of space-time white noise. As applications, we analyze the quadratic variation of the solution and construct a consistent estimator for the diffusion parameter.

Using the weights of trained Neural Network (NN) models as data modality has recently gained traction as a research field - dubbed Weight Space Learning (WSL). Multiple recent works propose WSL methods to analyze models, evaluate methods, or synthesize weights. Weight space learning methods require populations of trained models as datasets for development and evaluation. However, existing collections of models - called `model zoos' - are unstructured or follow a rudimentary definition of diversity. In parallel, work rooted in statistical physics has identified phases and phase transitions in NN models. Models are homogeneous within the same phase but qualitatively differ from one phase to another. We combine the idea of `model zoos' with phase information to create a controlled notion of diversity in populations. We introduce 12 large-scale zoos that systematically cover known phases and vary over model architecture, size, and datasets. These datasets cover different modalities, such as computer vision, natural language processing, and scientific ML. For every model, we compute loss landscape metrics and validate full coverage of the phases. With this dataset, we provide the community with a resource with a wide range of potential applications for WSL and beyond. Evidence suggests the loss landscape phase plays a role in applications such as model training, analysis, or sparsification. We demonstrate this in an exploratory study of the downstream methods like transfer learning or model weights averaging.

I introduce a novel mathematical framework integrating topological dynamics, operator algebras, and ergodic geometry to study lattices of asynchronous metric dynamical systems. Each node in the lattice carries an internal flow represented by a one-parameter family of operators, evolving on its own time scale. I formalize stratified state spaces capturing multiple levels of synchronized behavior, define an asynchronous evolution metric that quantifies phase-offset distances between subsystems, and characterize emergent coherent topologies arising when subsystems synchronize. Within this framework, I develop formal operators for the evolution of each subsystem and give precise conditions under which phase-aligned synchronization occurs across the lattice. The main results include: (1) the existence and uniqueness of coherent (synchronized) states under a contractive coupling condition, (2) stability of these coherent states and criteria for their emergence as a collective phase transition in a continuous operator topology, and (3) the influence of symmetries, with group-invariant coupling leading to flow-invariant synchrony subspaces and structured cluster dynamics. Proofs are given for each theorem, demonstrating full mathematical rigor. In a final section, I discuss hypothetical applications of this framework to symbolic lattice systems (e.g. subshifts), to invariant group actions on dynamical lattices, and to operator fields over stratified manifolds in the spirit of noncommutative geometry. Throughout, I write in the first person to emphasize the exploratory nature of this work. The paper avoids any reference to cosmology or observers, focusing instead on clean, formal mathematics suitable for a broad array of dynamical systems.

Markov jump processes are continuous-time stochastic processes which describe dynamical systems evolving in discrete state spaces. These processes find wide application in the natural sciences and machine learning, but their inference is known to be far from trivial. In this work we introduce a methodology for zero-shot inference of Markov jump processes (MJPs), on bounded state spaces, from noisy and sparse observations, which consists of two components. First, a broad probability distribution over families of MJPs, as well as over possible observation times and noise mechanisms, with which we simulate a synthetic dataset of hidden MJPs and their noisy observation process. Second, a neural network model that processes subsets of the simulated observations, and that is trained to output the initial condition and rate matrix of the target MJP in a supervised way. We empirically demonstrate that one and the same (pretrained) model can infer, in a zero-shot fashion, hidden MJPs evolving in state spaces of different dimensionalities. Specifically, we infer MJPs which describe (i) discrete flashing ratchet systems, which are a type of Brownian motors, and the conformational dynamics in (ii) molecular simulations, (iii) experimental ion channel data and (iv) simple protein folding models. What is more, we show that our model performs on par with state-of-the-art models which are finetuned to the target datasets.

We present a probabilistic model for point cloud generation, which is fundamental for various 3D vision tasks such as shape completion, upsampling, synthesis and data augmentation. Inspired by the diffusion process in non-equilibrium thermodynamics, we view points in point clouds as particles in a thermodynamic system in contact with a heat bath, which diffuse from the original distribution to a noise distribution. Point cloud generation thus amounts to learning the reverse diffusion process that transforms the noise distribution to the distribution of a desired shape. Specifically, we propose to model the reverse diffusion process for point clouds as a Markov chain conditioned on certain shape latent. We derive the variational bound in closed form for training and provide implementations of the model. Experimental results demonstrate that our model achieves competitive performance in point cloud generation and auto-encoding. The code is available at https://github.com/luost26/diffusion-point-cloud.

We introduce a gradient-free framework for Bayesian Optimal Experimental Design (BOED) in sequential settings, aimed at complex systems where gradient information is unavailable. Our method combines Ensemble Kalman Inversion (EKI) for design optimization with the Affine-Invariant Langevin Dynamics (ALDI) sampler for efficient posterior sampling-both of which are derivative-free and ensemble-based. To address the computational challenges posed by nested expectations in BOED, we propose variational Gaussian and parametrized Laplace approximations that provide tractable upper and lower bounds on the Expected Information Gain (EIG). These approximations enable scalable utility estimation in high-dimensional spaces and PDE-constrained inverse problems. We demonstrate the performance of our framework through numerical experiments ranging from linear Gaussian models to PDE-based inference tasks, highlighting the method's robustness, accuracy, and efficiency in information-driven experimental design.

The classical Coulomb gas model has served as one of the most versatile frameworks in statistical physics, connecting a vast range of phenomena across many different areas. Nonequilibrium generalisations of this model have so far been studied much more scarcely. With the abundance of contemporary research into active and driven systems, one would naturally expect that such generalisations of systems with long-ranged Coulomb-like interactions will form a fertile playground for interesting developments. Here, we present two examples of novel macroscopic behaviour that arise from nonequilibrium fluctuations in long-range interacting systems, namely (1) unscreened long-ranged correlations in strong electrolytes driven by an external electric field and the associated fluctuation-induced forces in the confined Casimir geometry, and (2) out-of-equilibrium critical behaviour in self-chemotactic models that incorporate the particle polarity in the chemotactic response of the cells. Both of these systems have nonlocal Coulomb-like interactions among their constituent particles, namely, the electrostatic interactions in the case of the driven electrolyte, and the chemotactic forces mediated by fast-diffusing signals in the case of self-chemotactic systems. The results presented here hint to the rich phenomenology of nonequilibrium effects that can arise from strong fluctuations in Coulomb interacting systems, and a rich variety of potential future directions, which are discussed.

We introduce a data-driven diagnostic that combines the singular value decomposition (SVD) with an information-theoretic entropy to quantify the phase-space complexity of perturbed distribution functions in gyrokinetic turbulence. Applying this framework to nonlinear flux-tube simulations that solve the time evolution of the ion distribution function represented by Fourier modes with the wavenumber for real space, we define the von Neumann entropy (vNE) to analyze the velocity-space structure. A global survey in the wavenumber space reveals a wavenumber-dependent variation of the vNE in velocity-space structure: the vNE remains low at low wavenumber but increases across k_perpρ_{ti}sim 1. Hermite/Laguerre decompositions revealed that the finite Larmor radius (FLR) phase mixing in the perpendicular (magnetic-moment) direction is active. Simultaneously, the systematic increase in vNE for k_perpρ_{ti} correlates with the broadening of the Hermite spectrum, suggesting enhanced parallel phase mixing (Landau resonance) as the primary mechanism for the observed wave number dependence. These results demonstrate that the SVD-based vNE provides a compact measure of kinetic complexity without assuming a predefined basis and enables a global mapping of its wavenumber dependence of phase-mixing processes in gyrokinetic turbulence.

We present an escape rate theory for current-induced chemical reactions. We use Keldysh nonequilibrium Green's functions to derive a Langevin equation for the reaction coordinate. Due to the out of equilibrium electronic degrees of freedom, the friction, noise, and effective temperature in the Langevin equation depend locally on the reaction coordinate. As an example, we consider the dissociation of diatomic molecules induced by the electronic current from a scanning tunnelling microscope tip. In the resonant tunnelling regime, the molecular dissociation involves two processes which are intricately interconnected: a modification of the potential energy barrier and heating of the molecule. The decrease of the molecular barrier (i.e. the current induced catalytic reduction of the barrier) accompanied by the appearance of the effective, reaction-coordinate-dependent temperature is an alternative mechanism for current-induced chemical reactions, which is distinctly different from the usual paradigm of pumping vibrational degrees of freedom.

Diffusion models excel at joint pixel sampling for image generation but lack efficient training-free methods for partial conditional sampling (e.g., inpainting with known pixels). Prior work typically formulates this as an intractable inverse problem, relying on coarse variational approximations, heuristic losses requiring expensive backpropagation, or slow stochastic sampling. These limitations preclude: (1) accurate distributional matching in inpainting results, (2) efficient inference modes without gradient, (3) compatibility with fast ODE-based samplers. To address these limitations, we propose LanPaint: a training-free, asymptotically exact partial conditional sampling methods for ODE-based and rectified flow diffusion models. By leveraging carefully designed Langevin dynamics, LanPaint enables fast, backpropagation-free Monte Carlo sampling. Experiments demonstrate that our approach achieves superior performance with precise partial conditioning and visually coherent inpainting across diverse tasks.

We introduce a learning-guided motion planning framework that generates seed trajectories using a diffusion model for trajectory optimization. Given a workspace, our method approximates the configuration space (C-space) obstacles through an environment representation consisting of a sparse set of task-related key configurations, which is then used as a conditioning input to the diffusion model. The diffusion model integrates regularization terms that encourage smooth, collision-free trajectories during training, and trajectory optimization refines the generated seed trajectories to correct any colliding segments. Our experimental results demonstrate that high-quality trajectory priors, learned through our C-space-grounded diffusion model, enable the efficient generation of collision-free trajectories in narrow-passage environments, outperforming previous learning- and planning-based baselines. Videos and additional materials can be found on the project page: https://kiwi-sherbet.github.io/PRESTO.

Sonification -- the mapping of data to non-speech audio -- offers an underexplored channel for representing complex dynamical systems. We treat El Niño-Southern Oscillation (ENSO), a canonical example of low-dimensional climate chaos, as a test case for culturally-situated sonification evaluated through complex systems diagnostics. Using parameter-mapping sonification of the Niño 3.4 sea surface temperature anomaly index (1870--2024), we encode ENSO variability into two traditional Javanese gamelan pentatonic systems (pelog and slendro) across four composition strategies, then analyze the resulting audio as trajectories in a two-dimensional acoustic phase space. Recurrence-based diagnostics, convex hull geometry, and coupling analysis reveal that the sonification pipeline preserves key dynamical signatures: alternating modes produce the highest trajectory recurrence rates, echoing ENSO's quasi-periodicity; layered polyphonic modes explore the broadest phase space regions; and the two scale families induce qualitatively distinct coupling regimes between spectral brightness and energy -- predominantly anti-phase in pelog but near-independent in slendro. Phase space trajectory analysis provides a rigorous geometric framework for comparing sonification designs within a complex systems context. Perceptual validation remains necessary; we contribute the dynamical systems methodology for evaluating such mappings.

The Entropic Optimal Transport (EOT) problem and its dynamic counterpart, the Schrödinger bridge (SB) problem, play an important role in modern machine learning, linking generative modeling with optimal transport theory. While recent advances in discrete diffusion and flow models have sparked growing interest in applying SB methods to discrete domains, there is still no reliable way to evaluate how well these methods actually solve the underlying problem. We address this challenge by introducing a benchmark for SB on discrete spaces. Our construction yields pairs of probability distributions with analytically known SB solutions, enabling rigorous evaluation. As a byproduct of building this benchmark, we obtain two new SB algorithms, DLightSB and DLightSB-M, and additionally extend prior related work to construct the α-CSBM algorithm. We demonstrate the utility of our benchmark by evaluating both existing and new solvers in high-dimensional discrete settings. This work provides the first step toward proper evaluation of SB methods on discrete spaces, paving the way for more reproducible future studies.

We investigate the time evolution of the Boltzmann entropy of a dilute gas of N particles, N>>1, as it undergoes a free expansion doubling its volume. The microstate of the system, a point in the 4N dimensional phase space, changes in time via Hamiltonian dynamics. Its entropy, at any time t, is given by the logarithm of the phase space volume of all the microstates giving rise to its macrostate at time t. The macrostates that we consider are defined by coarse graining the one-particle phase space into cells Δ_α. The initial and final macrostates of the system are equilibrium states in volumes V and 2V, with the same energy E and particle number N. Their entropy per particle is given, for sufficiently large systems, by the thermodynamic entropy as a function of the particle and energy density, whose leading term is independent of the size of the Δ_α. The intermediate (non-equilibrium) entropy does however depend on the size of the cells Δ_α. Its change with time is due to (i) dispersal in physical space from free motion and to (ii) the collisions between particles which change their velocities. The former depends strongly on the size of the velocity coarse graining Δv: it produces entropy at a rate proportional to Δv. This dependence is investigated numerically and analytically for a dilute two-dimensional gas of hard discs. It becomes significant when the mean free path between collisions is of the same order or larger than the length scale of the initial spatial inhomogeneity. In the opposite limit, the rate of entropy production is essentially independent of Δv and is given by the Boltzmann equation for the limit Δvrightarrow 0. We show that when both processes are active the time dependence of the entropy has a scaling form involving the ratio of the rates of its production by the two processes.

We incorporate discrete and continuous time Markov processes as building blocks into probabilistic graphical models with latent and observed variables. We introduce the automatic Backward Filtering Forward Guiding (BFFG) paradigm (Mider et al., 2021) for programmable inference on latent states and model parameters. Our starting point is a generative model, a forward description of the probabilistic process dynamics. We backpropagate the information provided by observations through the model to transform the generative (forward) model into a pre-conditional model guided by the data. It approximates the actual conditional model with known likelihood-ratio between the two. The backward filter and the forward change of measure are suitable to be incorporated into a probabilistic programming context because they can be formulated as a set of transformation rules. The guided generative model can be incorporated in different approaches to efficiently sample latent states and parameters conditional on observations. We show applicability in a variety of settings, including Markov chains with discrete state space, interacting particle systems, state space models, branching diffusions and Gamma processes.

Using the supersymmetric method of random matrix theory within the Heidelberg approach framework we provide statistical description of stationary intensity sampled in locations inside an open wave-chaotic cavity, assuming that the time-reversal invariance inside the cavity is fully broken. In particular, we show that when incoming waves are fed via a finite number M of open channels the probability density {cal P}(I) for the single-point intensity I decays as a power law for large intensities: {cal P}(I)sim I^{-(M+2)}, provided there is no internal losses. This behaviour is in marked difference with the Rayleigh law {cal P}(I)sim exp(-I/I) which turns out to be valid only in the limit Mto infty. We also find the joint probability density of intensities I_1, ldots, I_L in L>1 observation points, and then extract the corresponding statistics for the maximal intensity in the observation pattern. For Lto infty the resulting limiting extreme value statistics (EVS) turns out to be different from the classical EVS distributions.

Standard diffusion corrupts data using Gaussian noise whose Fourier coefficients have random magnitudes and random phases. While effective for unconditional or text-to-image generation, corrupting phase components destroys spatial structure, making it ill-suited for tasks requiring geometric consistency, such as re-rendering, simulation enhancement, and image-to-image translation. We introduce Phase-Preserving Diffusion φ-PD, a model-agnostic reformulation of the diffusion process that preserves input phase while randomizing magnitude, enabling structure-aligned generation without architectural changes or additional parameters. We further propose Frequency-Selective Structured (FSS) noise, which provides continuous control over structural rigidity via a single frequency-cutoff parameter. φ-PD adds no inference-time cost and is compatible with any diffusion model for images or videos. Across photorealistic and stylized re-rendering, as well as sim-to-real enhancement for driving planners, φ-PD produces controllable, spatially aligned results. When applied to the CARLA simulator, φ-PD improves CARLA-to-Waymo planner performance by 50\%. The method is complementary to existing conditioning approaches and broadly applicable to image-to-image and video-to-video generation. Videos, additional examples, and code are available on our https://yuzeng-at-tri.github.io/ppd-page/{project page}.

We introduce Functional Diffusion Processes (FDPs), which generalize score-based diffusion models to infinite-dimensional function spaces. FDPs require a new mathematical framework to describe the forward and backward dynamics, and several extensions to derive practical training objectives. These include infinite-dimensional versions of Girsanov theorem, in order to be able to compute an ELBO, and of the sampling theorem, in order to guarantee that functional evaluations in a countable set of points are equivalent to infinite-dimensional functions. We use FDPs to build a new breed of generative models in function spaces, which do not require specialized network architectures, and that can work with any kind of continuous data. Our results on real data show that FDPs achieve high-quality image generation, using a simple MLP architecture with orders of magnitude fewer parameters than existing diffusion models.

While efficient distribution learning is no doubt behind the groundbreaking success of diffusion modeling, its theoretical guarantees are quite limited. In this paper, we provide the first rigorous analysis on approximation and generalization abilities of diffusion modeling for well-known function spaces. The highlight of this paper is that when the true density function belongs to the Besov space and the empirical score matching loss is properly minimized, the generated data distribution achieves the nearly minimax optimal estimation rates in the total variation distance and in the Wasserstein distance of order one. Furthermore, we extend our theory to demonstrate how diffusion models adapt to low-dimensional data distributions. We expect these results advance theoretical understandings of diffusion modeling and its ability to generate verisimilar outputs.

Reduced-order modeling (ROM) of time-dependent and parameterized differential equations aims to accelerate the simulation of complex high-dimensional systems by learning a compact latent manifold representation that captures the characteristics of the solution fields and their time-dependent dynamics. Although high-fidelity numerical solvers generate the training datasets, they have thus far been excluded from the training process, causing the learned latent dynamics to drift away from the discretized governing physics. This mismatch often limits generalization and forecasting capabilities. In this work, we propose Physics-informed ROM (Φ-ROM) by incorporating differentiable PDE solvers into the training procedure. Specifically, the latent space dynamics and its dependence on PDE parameters are shaped directly by the governing physics encoded in the solver, ensuring a strong correspondence between the full and reduced systems. Our model outperforms state-of-the-art data-driven ROMs and other physics-informed strategies by accurately generalizing to new dynamics arising from unseen parameters, enabling long-term forecasting beyond the training horizon, maintaining continuity in both time and space, and reducing the data cost. Furthermore, Φ-ROM learns to recover and forecast the solution fields even when trained or evaluated with sparse and irregular observations of the fields, providing a flexible framework for field reconstruction and data assimilation. We demonstrate the framework's robustness across various PDE solvers and highlight its broad applicability by providing an open-source JAX implementation that is readily extensible to other PDE systems and differentiable solvers, available at https://phi-rom.github.io.

We investigate equilibration and generalized thermalization of the quantum Harmonic chain under local quantum quench. The quench action we consider is connecting two disjoint harmonic chains of different sizes and the system jumps between two integrable settings. We verify the validity of the Generalized Gibbs Ensemble description for this infinite dimensional Hilbert space system and also identify equilibration between the subsystems as in classical systems. Using Bogoliubov transformations, we show that the eigenstates of the system prior to the quench evolve towards the Gibbs Generalized Ensemble description. Eigenstates that are more delocalized (in the sense of inverse participation ratio) prior to the quench, tend to equilibrate more rapidly. Further, through the phase space properties of a Generalized Gibbs Ensemble and the strength of stimulated emission, we identify the necessary criterion on the initial states for such relaxation at late times and also find out the states which would potentially not be described by the Gibbs Generalized Ensemble description.

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-like generative models for discrete data that generalize the multinomial diffusion model of Hoogeboom et al. 2021, by going beyond corruption processes with uniform transition probabilities. This includes corruption with transition matrices that mimic Gaussian kernels in continuous space, matrices based on nearest neighbors in embedding space, and matrices that introduce absorbing states. The third allows us to draw a connection between diffusion models and autoregressive and mask-based generative models. We show that the choice of transition matrix is an important design decision that leads to improved results in image and text domains. We also introduce a new loss function that combines the variational lower bound with an auxiliary cross entropy loss. For text, this model class achieves strong results on character-level text generation while scaling to large vocabularies on LM1B. On the image dataset CIFAR-10, our models approach the sample quality and exceed the log-likelihood of the continuous-space DDPM model.

We provide a concise framework for generalized ensemble theory through a matrix-based approach. By introducing an observation matrix, any discrete probability distribution, including those for non-equilibrium steady states, can be expressed as a generalized Boltzmann distribution, with observables and conjugate variables as the basis and coordinates in a linear space. In this framework, we identify the minimal sufficient statistics required for inferring the Boltzmann distribution. Furthermore, we show that the Hadamard and Vandermonde matrices are suitable observation matrices for spin systems and random walks. In master equation systems, the probability flux observation matrix facilitates the identification of detailed balance violations. Our findings provide a new approach to developing generalized ensemble theory for non-equilibrium steady-state systems.

In this note, we show that the Local Molecular Field theory of Weeks et. al. can be re-derived as an extremum problem for an approximate Helmholtz free energy. Using the resulting free energy as a classical, fluid density functional yields an implicit solvent method identical in form to the Molecular Density Functional theory of Borgis et. al., but with an explicit formula for the 'ideal' free energy term. This new expression for the ideal free energy term can be computed from all-atom molecular dynamics of a solvent with only short-range interactions. The key hypothesis required to make the theory valid is that all smooth (and hence long-range) energy functions obey Gaussian statistics. This is essentially a random phase approximation for perturbations from a short-range only, 'reference,' fluid. This single hypothesis is enough to prove that the self-consistent LMF procedure minimizes a novel density functional whose 'ideal' free energy is the molecular system under a specific, reference Hamiltonian, as opposed to the non-interacting gas of conventional density functionals. Implementation of this new functional into existing software should be straightforward and robust.

Modeling long-range dependencies in time series generation poses a fundamental trade-off between representational capacity and computational efficiency. Traditional temporal diffusion models suffer from local entanglement and the O(L^2) cost of attention mechanisms. We address these limitations by introducing PaCoDi (Parallel Complex Diffusion), a spectral-native architecture that decouples generative modeling in the frequency domain. PaCoDi fundamentally alters the problem topology: the Fourier Transform acts as a diagonalizing operator, converting locally coupled temporal signals into globally decorrelated spectral components. Theoretically, we prove the Quadrature Forward Diffusion and Conditional Reverse Factorization theorem, demonstrating that the complex diffusion process can be split into independent real and imaginary branches. We bridge the gap between this decoupled theory and data reality using a Mean Field Theory (MFT) approximation reinforced by an interactive correction mechanism. Furthermore, we generalize this discrete DDPM to continuous-time Frequency SDEs, rigorously deriving the Spectral Wiener Process describe the differential spectral Brownian motion limit. Crucially, PaCoDi exploits the Hermitian Symmetry of real-valued signals to compress the sequence length by half, achieving a 50% reduction in attention FLOPs without information loss. We further derive a rigorous Heteroscedastic Loss to handle the non-isotropic noise distribution on the compressed manifold. Extensive experiments show that PaCoDi outperforms existing baselines in both generation quality and inference speed, offering a theoretically grounded and computationally efficient solution for time series modeling.

Diffusion models have recently been increasingly applied to temporal data such as video, fluid mechanics simulations, or climate data. These methods generally treat subsequent frames equally regarding the amount of noise in the diffusion process. This paper explores Rolling Diffusion: a new approach that uses a sliding window denoising process. It ensures that the diffusion process progressively corrupts through time by assigning more noise to frames that appear later in a sequence, reflecting greater uncertainty about the future as the generation process unfolds. Empirically, we show that when the temporal dynamics are complex, Rolling Diffusion is superior to standard diffusion. In particular, this result is demonstrated in a video prediction task using the Kinetics-600 video dataset and in a chaotic fluid dynamics forecasting experiment.