Daily Papers

Molecular dynamics (MD) is a central computational tool in physics, chemistry, and biology, enabling quantitative prediction of experimental observables as expectations over high-dimensional molecular distributions such as Boltzmann distributions and transition densities. However, conventional MD is fundamentally limited by the high computational cost required to generate independent samples. Generative molecular dynamics (GenMD) has recently emerged as an alternative, learning surrogates of molecular distributions either from data or through interaction with energy models. While these methods enable efficient sampling, their transferability across molecular systems is often limited. In this work, we show that incorporating auxiliary sources of information can improve the data efficiency and generalization of transferable implicit transfer operators (TITO) for molecular dynamics. We find that coarse-grained TITO models are substantially more data-efficient than Boltzmann Emulators, and that incorporating protein language model (pLM) embeddings further improves out-of-distribution generalization. Our approach, PLaTITO, achieves state-of-the-art performance on equilibrium sampling benchmarks for out-of-distribution protein systems, including fast-folding proteins. We further study the impact of additional conditioning signals -- such as structural embeddings, temperature, and large-language-model-derived embeddings -- on model performance.

We present 3D DEM simulations of bidisperse granular packings to investigate their jamming densities, phi_J, and dimensionless bulk moduli, K, as a function of the size ratio, delta, and the concentration of small particles, X_{mathrm S}. We determine the partial and total bulk moduli for each packing and report the jamming transition diagram, i.e., the density or volume fraction marking both the first and second transitions of the system. At a large enough size difference, e.g., delta le 0.22, X^{*}_{mathrm S} divides the diagram with most small particles either non-jammed or jammed jointly with large ones. We find that the bulk modulus K jumps at X^{*}_{mathrm S}(delta = 0.15) approx 0.21, at the maximum jamming density, where both particle species mix most efficiently, while for X_{mathrm S} < X^{*}_{mathrm S} K is decoupled in two scenarios as a result of the first and second jamming transition. Along the second transition, K rises relative to the values found at the first transition, however, is still small compared to K at X^{*}_{mathrm S}. While the first transition is sharp, the second is smooth, carried by small-large interactions, while the small-small contacts display a transition. This demonstrates that for low enough delta and X_{mathrm S}, the jamming of small particles indeed impacts the internal resistance of the system. Our new results will allow tuning the bulk modulus K or other properties, such as the wave speed, by choosing specific sizes and concentrations based on a better understanding of whether small particles contribute to the jammed structure or not, and how the micromechanical structure behaves at either transition.

Normalizing flows are a promising tool for modeling probability distributions in physical systems. While state-of-the-art flows accurately approximate distributions and energies, applications in physics additionally require smooth energies to compute forces and higher-order derivatives. Furthermore, such densities are often defined on non-trivial topologies. A recent example are Boltzmann Generators for generating 3D-structures of peptides and small proteins. These generative models leverage the space of internal coordinates (dihedrals, angles, and bonds), which is a product of hypertori and compact intervals. In this work, we introduce a class of smooth mixture transformations working on both compact intervals and hypertori. Mixture transformations employ root-finding methods to invert them in practice, which has so far prevented bi-directional flow training. To this end, we show that parameter gradients and forces of such inverses can be computed from forward evaluations via the inverse function theorem. We demonstrate two advantages of such smooth flows: they allow training by force matching to simulation data and can be used as potentials in molecular dynamics simulations.

State density distribution, in contrast to worst-case reachability, can be leveraged for safety-related problems to better quantify the likelihood of the risk for potentially hazardous situations. In this work, we propose a data-driven method to compute the density distribution of reachable states for nonlinear and even black-box systems. Our semi-supervised approach learns system dynamics and the state density jointly from trajectory data, guided by the fact that the state density evolution follows the Liouville partial differential equation. With the help of neural network reachability tools, our approach can estimate the set of all possible future states as well as their density. Moreover, we could perform online safety verification with probability ranges for unsafe behaviors to occur. We use an extensive set of experiments to show that our learned solution can produce a much more accurate estimate on density distribution, and can quantify risks less conservatively and flexibly comparing with worst-case analysis.

Generative models inspired by dynamical transport of measure -- such as flows and diffusions -- construct a continuous-time map between two probability densities. Conventionally, one of these is the target density, only accessible through samples, while the other is taken as a simple base density that is data-agnostic. In this work, using the framework of stochastic interpolants, we formalize how to couple the base and the target densities. This enables us to incorporate information about class labels or continuous embeddings to construct dynamical transport maps that serve as conditional generative models. We show that these transport maps can be learned by solving a simple square loss regression problem analogous to the standard independent setting. We demonstrate the usefulness of constructing dependent couplings in practice through experiments in super-resolution and in-painting.

While previous distribution shift detection approaches can identify if a shift has occurred, these approaches cannot localize which specific features have caused a distribution shift -- a critical step in diagnosing or fixing any underlying issue. For example, in military sensor networks, users will want to detect when one or more of the sensors has been compromised, and critically, they will want to know which specific sensors might be compromised. Thus, we first define a formalization of this problem as multiple conditional distribution hypothesis tests and propose both non-parametric and parametric statistical tests. For both efficiency and flexibility, we then propose to use a test statistic based on the density model score function (i.e. gradient with respect to the input) -- which can easily compute test statistics for all dimensions in a single forward and backward pass. Any density model could be used for computing the necessary statistics including deep density models such as normalizing flows or autoregressive models. We additionally develop methods for identifying when and where a shift occurs in multivariate time-series data and show results for multiple scenarios using realistic attack models on both simulated and real world data.

Density of the reachable states can help understand the risk of safety-critical systems, especially in situations when worst-case reachability is too conservative. Recent work provides a data-driven approach to compute the density distribution of autonomous systems' forward reachable states online. In this paper, we study the use of such approach in combination with model predictive control for verifiable safe path planning under uncertainties. We first use the learned density distribution to compute the risk of collision online. If such risk exceeds the acceptable threshold, our method will plan for a new path around the previous trajectory, with the risk of collision below the threshold. Our method is well-suited to handle systems with uncertainties and complicated dynamics as our data-driven approach does not need an analytical form of the systems' dynamics and can estimate forward state density with an arbitrary initial distribution of uncertainties. We design two challenging scenarios (autonomous driving and hovercraft control) for safe motion planning in environments with obstacles under system uncertainties. We first show that our density estimation approach can reach a similar accuracy as the Monte-Carlo-based method while using only 0.01X training samples. By leveraging the estimated risk, our algorithm achieves the highest success rate in goal reaching when enforcing the safety rate above 0.99.

This paper studies Kernel density estimation for a high-dimensional distribution rho(x). Traditional approaches have focused on the limit of large number of data points n and fixed dimension d. We analyze instead the regime where both the number n of data points y_i and their dimensionality d grow with a fixed ratio alpha=(log n)/d. Our study reveals three distinct statistical regimes for the kernel-based estimate of the density hat rho_h^{D}(x)=1{n h^d}sum_{i=1}^n Kleft(x-y_i{h}right), depending on the bandwidth h: a classical regime for large bandwidth where the Central Limit Theorem (CLT) holds, which is akin to the one found in traditional approaches. Below a certain value of the bandwidth, h_{CLT}(alpha), we find that the CLT breaks down. The statistics of hat rho_h^{D}(x) for a fixed x drawn from rho(x) is given by a heavy-tailed distribution (an alpha-stable distribution). In particular below a value h_G(alpha), we find that hat rho_h^{D}(x) is governed by extreme value statistics: only a few points in the database matter and give the dominant contribution to the density estimator. We provide a detailed analysis for high-dimensional multivariate Gaussian data. We show that the optimal bandwidth threshold based on Kullback-Leibler divergence lies in the new statistical regime identified in this paper. Our findings reveal limitations of classical approaches, show the relevance of these new statistical regimes, and offer new insights for Kernel density estimation in high-dimensional settings.

We study nonparametric density estimation in non-stationary drift settings. Given a sequence of independent samples taken from a distribution that gradually changes in time, the goal is to compute the best estimate for the current distribution. We prove tight minimax risk bounds for both discrete and continuous smooth densities, where the minimum is over all possible estimates and the maximum is over all possible distributions that satisfy the drift constraints. Our technique handles a broad class of drift models, and generalizes previous results on agnostic learning under drift.

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.

This study investigates the dynamics of pedestrian crossing flows with varying crossing angles α to classify different scenarios and derive implications for crowd management. Probability density functions of four key features-velocity v, density ρ, avoidance number Av, and intrusion number In-were analyzed to characterize pedestrian behavior. Velocity-density fundamental diagrams were constructed for each α and fitted with functional forms from existing literature. Classification attempts using Av-In and v-ρ phase spaces revealed significant overlaps, highlighting the limitations of these metrics alone for scenario differentiation. To address this, machine learning models, including logistic regression and random forest, were employed using all four features. Results showed robust classification performance, with v and Av contributing most significantly. Insights from feature importance metrics and classification accuracy offer practical guidance for managing high-density crowds, optimizing pedestrian flow, and designing safer public spaces. These findings provide a data-driven framework for advancing pedestrian dynamics research.

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.

We introduce Lagrangian Flow Networks (LFlows) for modeling fluid densities and velocities continuously in space and time. By construction, the proposed LFlows satisfy the continuity equation, a PDE describing mass conservation in its differentiable form. Our model is based on the insight that solutions to the continuity equation can be expressed as time-dependent density transformations via differentiable and invertible maps. This follows from classical theory of the existence and uniqueness of Lagrangian flows for smooth vector fields. Hence, we model fluid densities by transforming a base density with parameterized diffeomorphisms conditioned on time. The key benefit compared to methods relying on numerical ODE solvers or PINNs is that the analytic expression of the velocity is always consistent with changes in density. Furthermore, we require neither expensive numerical solvers, nor additional penalties to enforce the PDE. LFlows show higher predictive accuracy in density modeling tasks compared to competing models in 2D and 3D, while being computationally efficient. As a real-world application, we model bird migration based on sparse weather radar measurements.

Transition videos play a crucial role in media production, enhancing the flow and coherence of visual narratives. Traditional methods like morphing often lack artistic appeal and require specialized skills, limiting their effectiveness. Recent advances in diffusion model-based video generation offer new possibilities for creating transitions but face challenges such as poor inter-frame relationship modeling and abrupt content changes. We propose a novel training-free Transition Video Generation (TVG) approach using video-level diffusion models that addresses these limitations without additional training. Our method leverages Gaussian Process Regression (GPR) to model latent representations, ensuring smooth and dynamic transitions between frames. Additionally, we introduce interpolation-based conditional controls and a Frequency-aware Bidirectional Fusion (FBiF) architecture to enhance temporal control and transition reliability. Evaluations of benchmark datasets and custom image pairs demonstrate the effectiveness of our approach in generating high-quality smooth transition videos. The code are provided in https://sobeymil.github.io/tvg.com.

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 traditional kernel density estimator of an unknown density is by construction completely nonparametric, in the sense that it has no preferences and will work reasonably well for all shapes. The present paper develops a class of semiparametric methods that are designed to work better than the kernel estimator in a broad nonparametric neighbourhood of a given parametric class of densities, for example the normal, while not losing much in precision when the true density is far from the parametric class. The idea is to multiply an initial parametric density estimate with a kernel type estimate of the necessary correction factor. This works well in cases where the correction factor function is less rough than the original density itself. Extensive comparisons with the kernel estimator are carried out, including exact analysis for the class of all normal mixtures. The new method, with a normal start, wins quite often, even in many cases where the true density is far from normal. Procedures for choosing the smoothing parameter of the estimator are also discussed. The new estimator should be particularly useful in higher dimensions, where the usual nonparametric methods have problems. The idea is also spelled out for nonparametric regression.

In reinforcement learning and imitation learning, an object of central importance is the state distribution induced by the policy. It plays a crucial role in the policy gradient theorem, and references to it--along with the related state-action distribution--can be found all across the literature. Despite its importance, the state distribution is mostly discussed indirectly and theoretically, rather than being modeled explicitly. The reason being an absence of appropriate density estimation tools. In this work, we investigate applications of a normalizing flow-based model for the aforementioned distributions. In particular, we use a pair of flows coupled through the optimality point of the Donsker-Varadhan representation of the Kullback-Leibler (KL) divergence, for distribution matching based imitation learning. Our algorithm, Coupled Flow Imitation Learning (CFIL), achieves state-of-the-art performance on benchmark tasks with a single expert trajectory and extends naturally to a variety of other settings, including the subsampled and state-only regimes.

Identifying Out-of-distribution (OOD) data is becoming increasingly critical as the real-world applications of deep learning methods expand. Post-hoc methods modify softmax scores fine-tuned on outlier data or leverage intermediate feature layers to identify distinctive patterns between In-Distribution (ID) and OOD samples. Other methods focus on employing diverse OOD samples to learn discrepancies between ID and OOD. These techniques, however, are typically dependent on the quality of the outlier samples assumed. Density-based methods explicitly model class-conditioned distributions but this requires long training time or retraining the classifier. To tackle these issues, we introduce FlowCon, a new density-based OOD detection technique. Our main innovation lies in efficiently combining the properties of normalizing flow with supervised contrastive learning, ensuring robust representation learning with tractable density estimation. Empirical evaluation shows the enhanced performance of our method across common vision datasets such as CIFAR-10 and CIFAR-100 pretrained on ResNet18 and WideResNet classifiers. We also perform quantitative analysis using likelihood plots and qualitative visualization using UMAP embeddings and demonstrate the robustness of the proposed method under various OOD contexts. Code will be open-sourced post decision.

Albeit worryingly underrated in the recent literature on machine learning in general (and, on deep learning in particular), multivariate density estimation is a fundamental task in many applications, at least implicitly, and still an open issue. With a few exceptions, deep neural networks (DNNs) have seldom been applied to density estimation, mostly due to the unsupervised nature of the estimation task, and (especially) due to the need for constrained training algorithms that ended up realizing proper probabilistic models that satisfy Kolmogorov's axioms. Moreover, in spite of the well-known improvement in terms of modeling capabilities yielded by mixture models over plain single-density statistical estimators, no proper mixtures of multivariate DNN-based component densities have been investigated so far. The paper fills this gap by extending our previous work on Neural Mixture Densities (NMMs) to multivariate DNN mixtures. A maximum-likelihood (ML) algorithm for estimating Deep NMMs (DNMMs) is handed out, which satisfies numerically a combination of hard and soft constraints aimed at ensuring satisfaction of Kolmogorov's axioms. The class of probability density functions that can be modeled to any degree of precision via DNMMs is formally defined. A procedure for the automatic selection of the DNMM architecture, as well as of the hyperparameters for its ML training algorithm, is presented (exploiting the probabilistic nature of the DNMM). Experimental results on univariate and multivariate data are reported on, corroborating the effectiveness of the approach and its superiority to the most popular statistical estimation techniques.

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.

Early warning signals have been proposed to forecast the possibility of a critical transition, such as the eutrophication of a lake, the collapse of a coral reef, or the end of a glacial period. Because such transitions often unfold on temporal and spatial scales that can be difficult to approach by experimental manipulation, research has often relied on historical observations as a source of natural experiments. Here we examine a critical difference between selecting systems for study based on the fact that we have observed a critical transition and those systems for which we wish to forecast the approach of a transition. This difference arises by conditionally selecting systems known to experience a transition of some sort and failing to account for the bias this introduces -- a statistical error often known as the Prosecutor's Fallacy. By analysing simulated systems that have experienced transitions purely by chance, we reveal an elevated rate of false positives in common warning signal statistics. We further demonstrate a model-based approach that is less subject to this bias than these more commonly used summary statistics. We note that experimental studies with replicates avoid this pitfall entirely.

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 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.

Neural volume rendering became increasingly popular recently due to its success in synthesizing novel views of a scene from a sparse set of input images. So far, the geometry learned by neural volume rendering techniques was modeled using a generic density function. Furthermore, the geometry itself was extracted using an arbitrary level set of the density function leading to a noisy, often low fidelity reconstruction. The goal of this paper is to improve geometry representation and reconstruction in neural volume rendering. We achieve that by modeling the volume density as a function of the geometry. This is in contrast to previous work modeling the geometry as a function of the volume density. In more detail, we define the volume density function as Laplace's cumulative distribution function (CDF) applied to a signed distance function (SDF) representation. This simple density representation has three benefits: (i) it provides a useful inductive bias to the geometry learned in the neural volume rendering process; (ii) it facilitates a bound on the opacity approximation error, leading to an accurate sampling of the viewing ray. Accurate sampling is important to provide a precise coupling of geometry and radiance; and (iii) it allows efficient unsupervised disentanglement of shape and appearance in volume rendering. Applying this new density representation to challenging scene multiview datasets produced high quality geometry reconstructions, outperforming relevant baselines. Furthermore, switching shape and appearance between scenes is possible due to the disentanglement of the two.

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.

Out-of-distribution (OOD) detection is a critical requirement for the deployment of deep neural networks. This paper introduces the HEAT model, a new post-hoc OOD detection method estimating the density of in-distribution (ID) samples using hybrid energy-based models (EBM) in the feature space of a pre-trained backbone. HEAT complements prior density estimators of the ID density, e.g. parametric models like the Gaussian Mixture Model (GMM), to provide an accurate yet robust density estimation. A second contribution is to leverage the EBM framework to provide a unified density estimation and to compose several energy terms. Extensive experiments demonstrate the significance of the two contributions. HEAT sets new state-of-the-art OOD detection results on the CIFAR-10 / CIFAR-100 benchmark as well as on the large-scale Imagenet benchmark. The code is available at: https://github.com/MarcLafon/heatood.

The theories of offline and online reinforcement learning, despite having evolved in parallel, have begun to show signs of the possibility for a unification, with algorithms and analysis techniques for one setting often having natural counterparts in the other. However, the notion of density ratio modeling, an emerging paradigm in offline RL, has been largely absent from online RL, perhaps for good reason: the very existence and boundedness of density ratios relies on access to an exploratory dataset with good coverage, but the core challenge in online RL is to collect such a dataset without having one to start. In this work we show -- perhaps surprisingly -- that density ratio-based algorithms have online counterparts. Assuming only the existence of an exploratory distribution with good coverage, a structural condition known as coverability (Xie et al., 2023), we give a new algorithm (GLOW) that uses density ratio realizability and value function realizability to perform sample-efficient online exploration. GLOW addresses unbounded density ratios via careful use of truncation, and combines this with optimism to guide exploration. GLOW is computationally inefficient; we complement it with a more efficient counterpart, HyGLOW, for the Hybrid RL setting (Song et al., 2022) wherein online RL is augmented with additional offline data. HyGLOW is derived as a special case of a more general meta-algorithm that provides a provable black-box reduction from hybrid RL to offline RL, which may be of independent interest.

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 prominent family of methods for learning data distributions relies on density ratio estimation (DRE), where a model is trained to classify between data samples and samples from some reference distribution. DRE-based models can directly output the likelihood for any given input, a highly desired property that is lacking in most generative techniques. Nevertheless, to date, DRE methods have failed in accurately capturing the distributions of complex high-dimensional data, like images, and have thus been drawing reduced research attention in recent years. In this work we present classification diffusion models (CDMs), a DRE-based generative method that adopts the formalism of denoising diffusion models (DDMs) while making use of a classifier that predicts the level of noise added to a clean signal. Our method is based on an analytical connection that we derive between the MSE-optimal denoiser for removing white Gaussian noise and the cross-entropy-optimal classifier for predicting the noise level. Our method is the first DRE-based technique that can successfully generate images beyond the MNIST dataset. Furthermore, it can output the likelihood of any input in a single forward pass, achieving state-of-the-art negative log likelihood (NLL) among methods with this property. Code is available on the project's webpage in https://shaharYadin.github.io/CDM/ .

In this research. we analyze the potential of Feature Density (HD) as a way to comparatively estimate machine learning (ML) classifier performance prior to training. The goal of the study is to aid in solving the problem of resource-intensive training of ML models which is becoming a serious issue due to continuously increasing dataset sizes and the ever rising popularity of Deep Neural Networks (DNN). The issue of constantly increasing demands for more powerful computational resources is also affecting the environment, as training large-scale ML models are causing alarmingly-growing amounts of CO2, emissions. Our approach 1s to optimize the resource-intensive training of ML models for Natural Language Processing to reduce the number of required experiments iterations. We expand on previous attempts on improving classifier training efficiency with FD while also providing an insight to the effectiveness of various linguistically-backed feature preprocessing methods for dialog classification, specifically cyberbullying detection.

Observed dwarf galaxies tend to have linearly rising rotation curves, which indicate flat density cores in their centers. Furthermore, disk galaxies show a wide range of rotation curves shapes. High resolution simulations of cold collisionless dark matter do not reproduce flat central profiles, or the observed diversity of rotation curve shapes; even hydrodynamic simulations incorporating baryonic feedback cannot do that robustly. However, numerical simulations are not the only way to make predictions about density profiles of equilibrium dark matter halos. A theoretical model based on statistical mechanics shows that maximum entropy solutions for cold collisionless self-gravitating dark matter halos can have a range of inner density profiles, including flat density cores. These theoretical profiles, called DARKexp, have only one shape parameter, and are able to fit the observed rotation curves of galaxies with last measured velocities in the range ~20-200 km/s. Here we present fits to 96 SPARC catalog galaxies, and the Milky Way. DARKexp also provides good fits to the projected stellar density distributions of ultrafaint dwarfs that show cores, suggesting that the dark matter halo hosts could have flat density cores. Thus, DARKexp appears to be able to address the core-cusp problem and the diversity of rotation curves with cold collisionless dark matter alone, without baryonic feedback.

We present TraDE, a self-attention-based architecture for auto-regressive density estimation with continuous and discrete valued data. Our model is trained using a penalized maximum likelihood objective, which ensures that samples from the density estimate resemble the training data distribution. The use of self-attention means that the model need not retain conditional sufficient statistics during the auto-regressive process beyond what is needed for each covariate. On standard tabular and image data benchmarks, TraDE produces significantly better density estimates than existing approaches such as normalizing flow estimators and recurrent auto-regressive models. However log-likelihood on held-out data only partially reflects how useful these estimates are in real-world applications. In order to systematically evaluate density estimators, we present a suite of tasks such as regression using generated samples, out-of-distribution detection, and robustness to noise in the training data and demonstrate that TraDE works well in these scenarios.

The local structure of V_{2}O_{3}, an archetypal strongly correlated electron system that displays a metal-insulator transition around 160 K, has been investigated via pair distribution function (PDF) analysis of neutron and x-ray total scattering data. The rhombohedral-to-monoclinic structural phase transition manifests as an abrupt change on all length scales in the observed PDF. No monoclinic distortions of the local structure are found above the transition, although coexisting regions of phase-separated rhombohedral and monoclinic symmetry are observed between 150 K and 160 K. This lack of structural fluctuations above the transition contrasts with the known presence of magnetic fluctuations in the high-temperature state, suggesting that the lattice degree of freedom plays a secondary role behind the spin degree of freedom in the transition mechanism.

We explore a generative machine learning-based approach for estimating multi-dimensional probability density functions (PDFs) in a target sample using a statistically independent but related control sample - a common challenge in particle physics data analysis. The generative model must accurately reproduce individual observable distributions while preserving the correlations between them, based on the input multidimensional distribution from the control sample. Here we present a conditional normalizing flow model (CNF) based on a chain of bijectors which learns to transform unpaired simulation events to data events. We assess the performance of the CNF model in the context of LHC Higgs to diphoton analysis, where we use the CNF model to convert a Monte Carlo diphoton sample to one that models data. We show that the CNF model can accurately model complex data distributions and correlations. We also leverage the recently popularized Modified Differential Multiplier Method (MDMM) to improve the convergence of our model and assign physical meaning to usually arbitrary loss-function parameters.

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.

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.

Modeling the time-dependent evolution of electron density is essential for understanding quantum mechanical behaviors of condensed matter and enabling predictive simulations in spectroscopy, photochemistry, and ultrafast science. Yet, while machine learning methods have advanced static density prediction, modeling its spatiotemporal dynamics remains largely unexplored. In this work, we introduce a generative framework that combines a 3D convolutional autoencoder with a latent diffusion model (LDM) to learn electron density trajectories from ab-initio molecular dynamics (AIMD) simulations. Our method encodes electron densities into a compact latent space and predicts their future states by sampling from the learned conditional distribution, enabling stable long-horizon rollouts without drift or collapse. To preserve statistical fidelity, we incorporate a scaled Jensen-Shannon divergence regularization that aligns generated and reference density distributions. On AIMD trajectories of liquid lithium at 800 K, our model accurately captures both the spatial correlations and the log-normal-like statistical structure of the density. The proposed framework has the potential to accelerate the simulation of quantum dynamics and overcome key challenges faced by current spatiotemporal machine learning methods as surrogates of quantum mechanical simulators.

Density ratio estimation is fundamental to tasks involving f-divergences, yet existing methods often fail under significantly different distributions or inadequately overlapping supports -- the density-chasm and the support-chasm problems. Additionally, prior approaches yield divergent time scores near boundaries, leading to instability. We design D^3RE, a unified framework for robust, stable and efficient density ratio estimation. We propose the dequantified diffusion bridge interpolant (DDBI), which expands support coverage and stabilizes time scores via diffusion bridges and Gaussian dequantization. Building on DDBI, the proposed dequantified Schr{\"o}dinger bridge interpolant (DSBI) incorporates optimal transport to solve the Schr{\"o}dinger bridge problem, enhancing accuracy and efficiency. Our method offers uniform approximation and bounded time scores in theory, and outperforms baselines empirically in mutual information and density estimation tasks.

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 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.

It is shown that in the complex trajectory representation of quantum mechanics, the Born's Psi^{\star}Ψprobability density can be obtained from the imaginary part of the velocity field of particles on the real axis. Extending this probability axiom to the complex plane, we first attempt to find a probability density by solving an appropriate conservation equation. The characteristic curves of this conservation equation are found to be the same as the complex paths of particles in the new representation. The boundary condition in this case is that the extended probability density should agree with the quantum probability rule along the real line. For the simple, time-independent, one-dimensional problems worked out here, we find that a conserved probability density can be derived from the velocity field of particles, except in regions where the trajectories were previously suspected to be nonviable. An alternative method to find this probability density in terms of a trajectory integral, which is easier to implement on a computer and useful for single particle solutions, is also presented. Most importantly, we show, by using the complex extension of Schrodinger equation, that the desired conservation equation can be derived from this definition of probability density.

We study the emergence of multi-step reasoning in deep Transformer language models through a geometric and statistical-physics lens. Treating the hidden-state trajectory as a flow on an implicit Riemannian manifold, we analyze the layerwise covariance spectrum of activations, where C^{(ell)}=E[h^{(ell)}h^{(ell)top}], and track deviations from a random-matrix bulk. Across model scales (1.5B--30B), we observe a sharp reduction in effective dimensionality consistent with a phase transition: an order parameter based on sparsity/localization, Ω(h)=1-|h|_1/(d|h|_2), exhibits a discontinuity near a critical normalized depth γ_capprox 0.42 in sufficiently large models. We formalize the forward pass as a discrete coarse-graining map and relate the appearance of stable "concept basins" to fixed points of this renormalization-like dynamics. The resulting low-entropy regime is characterized by a spectral tail collapse and by the formation of transient, reusable object-like structures in representation space, which we call Transient Class Objects (TCOs). We provide theoretical conditions connecting logical separability to spectral decay and validate the predicted signatures with layerwise probes on multiple open-weight model families.

The impact of randomness on model training is poorly understood. How do differences in data order and initialization actually manifest in the model, such that some training runs outperform others or converge faster? Furthermore, how can we interpret the resulting training dynamics and the phase transitions that characterize different trajectories? To understand the effect of randomness on the dynamics and outcomes of neural network training, we train models multiple times with different random seeds and compute a variety of metrics throughout training, such as the L_2 norm, mean, and variance of the neural network's weights. We then fit a hidden Markov model (HMM) over the resulting sequences of metrics. The HMM represents training as a stochastic process of transitions between latent states, providing an intuitive overview of significant changes during training. Using our method, we produce a low-dimensional, discrete representation of training dynamics on grokking tasks, image classification, and masked language modeling. We use the HMM representation to study phase transitions and identify latent "detour" states that slow down convergence.

A fundamental dilemma in generative modeling persists: iterative diffusion models achieve outstanding fidelity, but at a significant computational cost, while efficient few-step alternatives are constrained by a hard quality ceiling. This conflict between generation steps and output quality arises from restrictive training objectives that focus exclusively on either infinitesimal dynamics (PF-ODEs) or direct endpoint prediction. We address this challenge by introducing an exact, continuous-time dynamics equation that analytically defines state transitions across any finite time interval. This leads to a novel generative paradigm, Transition Models (TiM), which adapt to arbitrary-step transitions, seamlessly traversing the generative trajectory from single leaps to fine-grained refinement with more steps. Despite having only 865M parameters, TiM achieves state-of-the-art performance, surpassing leading models such as SD3.5 (8B parameters) and FLUX.1 (12B parameters) across all evaluated step counts. Importantly, unlike previous few-step generators, TiM demonstrates monotonic quality improvement as the sampling budget increases. Additionally, when employing our native-resolution strategy, TiM delivers exceptional fidelity at resolutions up to 4096x4096.

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.

Conditional diffusion models have shown remarkable performance in various generative tasks, but training them requires large-scale datasets that often contain noise in conditional inputs, a.k.a. noisy labels. This noise leads to condition mismatch and quality degradation of generated data. This paper proposes Transition-aware weighted Denoising Score Matching (TDSM) for training conditional diffusion models with noisy labels, which is the first study in the line of diffusion models. The TDSM objective contains a weighted sum of score networks, incorporating instance-wise and time-dependent label transition probabilities. We introduce a transition-aware weight estimator, which leverages a time-dependent noisy-label classifier distinctively customized to the diffusion process. Through experiments across various datasets and noisy label settings, TDSM improves the quality of generated samples aligned with given conditions. Furthermore, our method improves generation performance even on prevalent benchmark datasets, which implies the potential noisy labels and their risk of generative model learning. Finally, we show the improved performance of TDSM on top of conventional noisy label corrections, which empirically proving its contribution as a part of label-noise robust generative models. Our code is available at: https://github.com/byeonghu-na/tdsm.

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.

Given a set of K probability densities, we consider the multimarginal generative modeling problem of learning a joint distribution that recovers these densities as marginals. The structure of this joint distribution should identify multi-way correspondences among the prescribed marginals. We formalize an approach to this task within a generalization of the stochastic interpolant framework, leading to efficient learning algorithms built upon dynamical transport of measure. Our generative models are defined by velocity and score fields that can be characterized as the minimizers of simple quadratic objectives, and they are defined on a simplex that generalizes the time variable in the usual dynamical transport framework. The resulting transport on the simplex is influenced by all marginals, and we show that multi-way correspondences can be extracted. The identification of such correspondences has applications to style transfer, algorithmic fairness, and data decorruption. In addition, the multimarginal perspective enables an efficient algorithm for reducing the dynamical transport cost in the ordinary two-marginal setting. We demonstrate these capacities with several numerical examples.

Deep generative models have been demonstrated as state-of-the-art density estimators. Yet, recent work has found that they often assign a higher likelihood to data from outside the training distribution. This seemingly paradoxical behavior has caused concerns over the quality of the attained density estimates. In the context of hierarchical variational autoencoders, we provide evidence to explain this behavior by out-of-distribution data having in-distribution low-level features. We argue that this is both expected and desirable behavior. With this insight in hand, we develop a fast, scalable and fully unsupervised likelihood-ratio score for OOD detection that requires data to be in-distribution across all feature-levels. We benchmark the method on a vast set of data and model combinations and achieve state-of-the-art results on out-of-distribution detection.

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.

We tackle the problem of sampling from intractable high-dimensional density functions, a fundamental task that often appears in machine learning and statistics. We extend recent sampling-based approaches that leverage controlled stochastic processes to model approximate samples from these target densities. The main drawback of these approaches is that the training objective requires full trajectories to compute, resulting in sluggish credit assignment issues due to use of entire trajectories and a learning signal present only at the terminal time. In this work, we present Diffusion Generative Flow Samplers (DGFS), a sampling-based framework where the learning process can be tractably broken down into short partial trajectory segments, via parameterizing an additional "flow function". Our method takes inspiration from the theory developed for generative flow networks (GFlowNets), allowing us to make use of intermediate learning signals. Through various challenging experiments, we demonstrate that DGFS achieves more accurate estimates of the normalization constant than closely-related prior methods.

We introduce rd-spiral, an open-source Python library for simulating 2D reaction-diffusion systems using pseudo-spectral methods. The framework combines FFT-based spatial discretization with adaptive Dormand-Prince time integration, achieving exponential convergence while maintaining pedagogical clarity. We analyze three dynamical regimes: stable spirals, spatiotemporal chaos, and pattern decay, revealing extreme non-Gaussian statistics (kurtosis >96) in stable states. Information-theoretic metrics show 10.7% reduction in activator-inhibitor coupling during turbulence versus 6.5% in stable regimes. The solver handles stiffness ratios >6:1 with features including automated equilibrium classification and checkpointing. Effect sizes (delta=0.37--0.78) distinguish regimes, with asymmetric field sensitivities to perturbations. By balancing computational rigor with educational transparency, rd-spiral bridges theoretical and practical nonlinear dynamics.

The study conducted by Shumailov et al. (2024) demonstrates that repeatedly training a generative model on synthetic data leads to model collapse. This finding has generated considerable interest and debate, particularly given that current models have nearly exhausted the available data. In this work, we investigate the effects of fitting a distribution (through Kernel Density Estimation, or KDE) or a model to the data, followed by repeated sampling from it. Our objective is to develop a theoretical understanding of the phenomenon observed by Shumailov et al. (2024). Our results indicate that the outcomes reported are a statistical phenomenon and may be unavoidable.

Training of the neural autoregressive density estimator (NADE) can be viewed as doing one step of probabilistic inference on missing values in data. We propose a new model that extends this inference scheme to multiple steps, arguing that it is easier to learn to improve a reconstruction in k steps rather than to learn to reconstruct in a single inference step. The proposed model is an unsupervised building block for deep learning that combines the desirable properties of NADE and multi-predictive training: (1) Its test likelihood can be computed analytically, (2) it is easy to generate independent samples from it, and (3) it uses an inference engine that is a superset of variational inference for Boltzmann machines. The proposed NADE-k is competitive with the state-of-the-art in density estimation on the two datasets tested.

A deep understanding of the physical world is a central goal for embodied AI and realistic simulation. While current models excel at capturing an object's surface geometry and appearance, they largely neglect its internal physical properties. This omission is critical, as properties like volumetric density are fundamental for predicting an object's center of mass, stability, and interaction dynamics in applications ranging from robotic manipulation to physical simulation. The primary bottleneck has been the absence of large-scale, real-world data. To bridge this gap, we introduce XDen-1K, the first large-scale, multi-modal dataset designed for real-world physical property estimation, with a particular focus on volumetric density. The core of this dataset consists of 1,000 real-world objects across 148 categories, for which we provide comprehensive multi-modal data, including a high-resolution 3D geometric model with part-level annotations and a corresponding set of real-world biplanar X-ray scans. Building upon this data, we introduce a novel optimization framework that recovers a high-fidelity volumetric density field of each object from its sparse X-ray views. To demonstrate its practical value, we add X-ray images as a conditioning signal to an existing segmentation network and perform volumetric segmentation. Furthermore, we conduct experiments on downstream robotics tasks. The results show that leveraging the dataset can effectively improve the accuracy of center-of-mass estimation and the success rate of robotic manipulation. We believe XDen-1K will serve as a foundational resource and a challenging new benchmark, catalyzing future research in physically grounded visual inference and embodied AI.

Normalizing flows (NF) are a class of powerful generative models that have gained popularity in recent years due to their ability to model complex distributions with high flexibility and expressiveness. In this work, we introduce a new type of normalizing flow that is tailored for modeling positions and orientations of multiple objects in three-dimensional space, such as molecules in a crystal. Our approach is based on two key ideas: first, we define smooth and expressive flows on the group of unit quaternions, which allows us to capture the continuous rotational motion of rigid bodies; second, we use the double cover property of unit quaternions to define a proper density on the rotation group. This ensures that our model can be trained using standard likelihood-based methods or variational inference with respect to a thermodynamic target density. We evaluate the method by training Boltzmann generators for two molecular examples, namely the multi-modal density of a tetrahedral system in an external field and the ice XI phase in the TIP4P water model. Our flows can be combined with flows operating on the internal degrees of freedom of molecules and constitute an important step towards the modeling of distributions of many interacting molecules.

How do diffusion generative models convert pure noise into meaningful images? In a variety of pretrained diffusion models (including conditional latent space models like Stable Diffusion), we observe that the reverse diffusion process that underlies image generation has the following properties: (i) individual trajectories tend to be low-dimensional and resemble 2D `rotations'; (ii) high-variance scene features like layout tend to emerge earlier, while low-variance details tend to emerge later; and (iii) early perturbations tend to have a greater impact on image content than later perturbations. To understand these phenomena, we derive and study a closed-form solution to the probability flow ODE for a Gaussian distribution, which shows that the reverse diffusion state rotates towards a gradually-specified target on the image manifold. It also shows that generation involves first committing to an outline, and then to finer and finer details. We find that this solution accurately describes the initial phase of image generation for pretrained models, and can in principle be used to make image generation more efficient by skipping reverse diffusion steps. Finally, we use our solution to characterize the image manifold in Stable Diffusion. Our viewpoint reveals an unexpected similarity between generation by GANs and diffusion and provides a conceptual link between diffusion and image retrieval.

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.

Molecular Dynamics (MD) is a powerful computational microscope for probing protein functions. However, the need for fine-grained integration and the long timescales of biomolecular events make MD computationally expensive. To address this, several generative models have been proposed to generate surrogate trajectories at lower cost. Yet, these models typically learn a fixed-lag transition density, causing the training signal to be dominated by frequent but uninformative transitions. We introduce a new class of generative models, MSM Emulators, which instead learn to sample transitions across discrete states defined by an underlying Markov State Model (MSM). We instantiate this class with Markov Space Flow Matching (MarS-FM), whose sampling offers more than two orders of magnitude speedup compared to implicit- or explicit-solvent MD simulations. We benchmark Mars-FM ability to reproduce MD statistics through structural observables such as RMSD, radius of gyration, and secondary structure content. Our evaluation spans protein domains (up to 500 residues) with significant chemical and structural diversity, including unfolding events, and enforces strict sequence dissimilarity between training and test sets to assess generalization. Across all metrics, MarS-FM outperforms existing methods, often by a substantial margin.

Diffusion models have quickly risen in popularity for their ability to model complex distributions and perform effective posterior sampling. Unfortunately, the iterative nature of these generative models makes them computationally expensive and unsuitable for real-time sequential inverse problems such as ultrasound imaging. Considering the strong temporal structure across sequences of frames, we propose a novel approach that models the transition dynamics to improve the efficiency of sequential diffusion posterior sampling in conditional image synthesis. Through modeling sequence data using a video vision transformer (ViViT) transition model based on previous diffusion outputs, we can initialize the reverse diffusion trajectory at a lower noise scale, greatly reducing the number of iterations required for convergence. We demonstrate the effectiveness of our approach on a real-world dataset of high frame rate cardiac ultrasound images and show that it achieves the same performance as a full diffusion trajectory while accelerating inference 25times, enabling real-time posterior sampling. Furthermore, we show that the addition of a transition model improves the PSNR up to 8\% in cases with severe motion. Our method opens up new possibilities for real-time applications of diffusion models in imaging and other domains requiring real-time inference.

A central problem in machine learning involves modeling complex data-sets using highly flexible families of probability distributions in which learning, sampling, inference, and evaluation are still analytically or computationally tractable. Here, we develop an approach that simultaneously achieves both flexibility and tractability. The essential idea, inspired by non-equilibrium statistical physics, is to systematically and slowly destroy structure in a data distribution through an iterative forward diffusion process. We then learn a reverse diffusion process that restores structure in data, yielding a highly flexible and tractable generative model of the data. This approach allows us to rapidly learn, sample from, and evaluate probabilities in deep generative models with thousands of layers or time steps, as well as to compute conditional and posterior probabilities under the learned model. We additionally release an open source reference implementation of the algorithm.

We consider N classical particles interacting via the Coulomb potential in spatial dimension d and in the presence of an external trap, at equilibrium at inverse temperature beta. In the large N limit, the particles are confined within a droplet of finite size. We study smooth linear statistics, i.e. the fluctuations of sums of the form {cal L}_N = sum_{i=1}^N f({bf x}_i), where {bf x}_i's are the positions of the particles and where f({bf x}_i) is a sufficiently regular function. There exists at present standard results for the first and second moments of {cal L}_N in the large N limit, as well as associated Central Limit Theorems in general dimension and for a wide class of confining potentials. Here we obtain explicit expressions for the higher order cumulants of {cal L}_N at large N, when the function f({bf x})=f(|{bf x}|) and the confining potential are both rotationnally invariant. A remarkable feature of our results is that these higher cumulants depend only on the value of f'(|{bf x}|) and its higher order derivatives evaluated exactly at the boundary of the droplet, which in this case is a d-dimensional sphere. In the particular two-dimensional case d=2 at the special value beta=2, a connection to the Ginibre ensemble allows us to derive these results in an alternative way using the tools of determinantal point processes. Finally we also obtain the large deviation form of the full probability distribution function of {cal L}_N.

We study the response of mono-energetic stellar populations with initially isotropic kinematics to impulsive and adiabatic changes to an underlying dark matter potential. Half-light radii expand and velocity dispersions decrease as enclosed dark matter is removed. The details of this expansion and cooling depend on the time scale on which the underlying potential changes. In the adiabatic regime, the product of half-light radius and average velocity dispersion is conserved. We show that the stellar populations maintain centrally isotropic kinematics throughout their adiabatic evolution, and their densities can be approximated by a family of analytical radial profiles. Metallicity gradients within the galaxy flatten as dark matter is slowly removed. In the case of strong impulsive perturbations, stellar populations develop power-law-like density tails with radially biased kinematics. We show that the distribution of stellar binding energies within the dark matter halo substantially widens after an impulsive perturbation, no matter the sign of the perturbation. This allows initially energetically separated stellar populations to mix, to the extent that previously chemo-dynamically distinct populations may masquerade as a single population with large metallicity and energy spread. Finally, we show that in response to an impulsive perturbation, stellar populations that are deeply embedded in cored dark matter halos undergo a series of damped oscillations before reaching a virialised equilibrium state, driven by inefficient phase mixing in the harmonic potentials of cored halos. This slow return to equilibrium adds substantial systematic uncertainty to dynamical masses estimated from Jeans modeling or the virial theorem.

The modeling of probability distributions, specifically generative modeling and density estimation, has become an immensely popular subject in recent years by virtue of its outstanding performance on sophisticated data such as images and texts. Nevertheless, a theoretical understanding of its success is still incomplete. One mystery is the paradox between memorization and generalization: In theory, the model is trained to be exactly the same as the empirical distribution of the finite samples, whereas in practice, the trained model can generate new samples or estimate the likelihood of unseen samples. Likewise, the overwhelming diversity of distribution learning models calls for a unified perspective on this subject. This paper provides a mathematical framework such that all the well-known models can be derived based on simple principles. To demonstrate its efficacy, we present a survey of our results on the approximation error, training error and generalization error of these models, which can all be established based on this framework. In particular, the aforementioned paradox is resolved by proving that these models enjoy implicit regularization during training, so that the generalization error at early-stopping avoids the curse of dimensionality. Furthermore, we provide some new results on landscape analysis and the mode collapse phenomenon.

Generative Adversarial Networks (GANs) are a popular formulation to train generative models for complex high dimensional data. The standard method for training GANs involves a gradient descent-ascent (GDA) procedure on a minimax optimization problem. This procedure is hard to analyze in general due to the nonlinear nature of the dynamics. We study the local dynamics of GDA for training a GAN with a kernel-based discriminator. This convergence analysis is based on a linearization of a non-linear dynamical system that describes the GDA iterations, under an isolated points model assumption from [Becker et al. 2022]. Our analysis brings out the effect of the learning rates, regularization, and the bandwidth of the kernel discriminator, on the local convergence rate of GDA. Importantly, we show phase transitions that indicate when the system converges, oscillates, or diverges. We also provide numerical simulations that verify our claims.

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.

We search for dark matter (DM) annihilating subhalos of the Milky Way halo among the Fermi Large Area Telescope (LAT) unassociated sources. We construct, for the first time, a statistical model of the unassociated sources at latitudes above 10 degrees. The latter is built as a combination of both DM annihilation subhalos as well as Galactic and extragalactic astrophysical components. The astrophysical components are constructed based on distributions of associated sources, while the distribution of DM subhalos is derived from Monte Carlo simulations. In this model we take into account the differences in the distributions of associated and unassociated sources including both covariate and prior probability shifts (both being forms of ``dataset shifts''). Previous searches of DM subhalos were based on classify-and-count strategies, while the approach adopted in this work is based on quantification learning, which allows one to determine a well-defined statistical interpretation of the contribution of a population of DM subhalos to the unassociated Fermi-LAT sources. In the bb annihilation channel and for a range of DM masses from 10 GeV to 1 TeV, we don't find a significant contribution from DM subhalos and derive a statistical 95% confidence upper limit on the DM annihilation cross section in this channel. While the derived limits are consistent with previous classify-and-count approaches, our generative statistical model opens new avenues for population studies of Fermi-LAT sources and, more generally, for searches of anomalies on top of backgrounds in presence of statistical and systematic uncertainties.

MDPs with low-rank transitions -- that is, the transition matrix can be factored into the product of two matrices, left and right -- is a highly representative structure that enables tractable learning. The left matrix enables expressive function approximation for value-based learning and has been studied extensively. In this work, we instead investigate sample-efficient learning with density features, i.e., the right matrix, which induce powerful models for state-occupancy distributions. This setting not only sheds light on leveraging unsupervised learning in RL, but also enables plug-in solutions for convex RL. In the offline setting, we propose an algorithm for off-policy estimation of occupancies that can handle non-exploratory data. Using this as a subroutine, we further devise an online algorithm that constructs exploratory data distributions in a level-by-level manner. As a central technical challenge, the additive error of occupancy estimation is incompatible with the multiplicative definition of data coverage. In the absence of strong assumptions like reachability, this incompatibility easily leads to exponential error blow-up, which we overcome via novel technical tools. Our results also readily extend to the representation learning setting, when the density features are unknown and must be learned from an exponentially large candidate set.

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 propose a direct estimation method for R\'{e}nyi and f-divergence measures based on a new graph theoretical interpretation. Suppose that we are given two sample sets X and Y, respectively with N and M samples, where eta:=M/N is a constant value. Considering the k-nearest neighbor (k-NN) graph of Y in the joint data set (X,Y), we show that the average powered ratio of the number of X points to the number of Y points among all k-NN points is proportional to R\'{e}nyi divergence of X and Y densities. A similar method can also be used to estimate f-divergence measures. We derive bias and variance rates, and show that for the class of gamma-H\"{o}lder smooth functions, the estimator achieves the MSE rate of O(N^{-2gamma/(gamma+d)}). Furthermore, by using a weighted ensemble estimation technique, for density functions with continuous and bounded derivatives of up to the order d, and some extra conditions at the support set boundary, we derive an ensemble estimator that achieves the parametric MSE rate of O(1/N). Our estimators are more computationally tractable than other competing estimators, which makes them appealing in many practical applications.

Existing machine learning methods for causal inference usually estimate quantities expressed via the mean of potential outcomes (e.g., average treatment effect). However, such quantities do not capture the full information about the distribution of potential outcomes. In this work, we estimate the density of potential outcomes after interventions from observational data. For this, we propose a novel, fully-parametric deep learning method called Interventional Normalizing Flows. Specifically, we combine two normalizing flows, namely (i) a nuisance flow for estimating nuisance parameters and (ii) a target flow for parametric estimation of the density of potential outcomes. We further develop a tractable optimization objective based on a one-step bias correction for efficient and doubly robust estimation of the target flow parameters. As a result, our Interventional Normalizing Flows offer a properly normalized density estimator. Across various experiments, we demonstrate that our Interventional Normalizing Flows are expressive and highly effective, and scale well with both sample size and high-dimensional confounding. To the best of our knowledge, our Interventional Normalizing Flows are the first proper fully-parametric, deep learning method for density estimation of potential outcomes.

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.

The notions of disintegration and Bayesian inversion are fundamental in conditional probability theory. They produce channels, as conditional probabilities, from a joint state, or from an already given channel (in opposite direction). These notions exist in the literature, in concrete situations, but are presented here in abstract graphical formulations. The resulting abstract descriptions are used for proving basic results in conditional probability theory. The existence of disintegration and Bayesian inversion is discussed for discrete probability, and also for measure-theoretic probability --- via standard Borel spaces and via likelihoods. Finally, the usefulness of disintegration and Bayesian inversion is illustrated in several examples.

Transition state (TS) structures define the critical geometries and energy barriers underlying chemical reactivity, yet their fleeting nature renders them experimentally elusive and drives the reliance on costly, high-throughput density functional theory (DFT) calculations. Here, we introduce TS-GEN, a conditional flow-matching generative model that maps samples from a simple Gaussian prior directly to transition-state saddle-point geometries in a single, deterministic pass. By embedding both reactant and product conformations as conditioning information, TS-GEN learns to transport latent noise to true TS structures via an optimal-transport path, effectively replacing the iterative optimization common in nudged-elastic band or string-method algorithms. TS-GEN delivers unprecedented accuracy, achieving a root-mean-square deviation of 0.004 mathring{A} (vs. 0.103 mathring{A} for prior state-of-the-art) and a mean barrier-height error of 1.019 {rm kcal/mol} (vs. 2.864 {rm kcal/mol}), while requiring only 0.06 {rm s} GPU time per inference. Over 87% of generated TSs meet chemical-accuracy criteria (<1.58 {rm kcal/mol} error), substantially outpacing existing methods. TS-GEN also exhibits strong transferability to out-of-distribution reactions from a larger database. By uniting sub-angstrom precision, sub-second speed, and broad applicability, TS-GEN will be highly useful for high-throughput exploration of complex reaction networks, paving the way to the exploration of novel chemical reaction mechanisms.

The dynamic imbalance of the fore-background is a major challenge in video object counting, which is usually caused by the sparsity of target objects. This remains understudied in existing works and often leads to severe under-/over-prediction errors. To tackle this issue in video object counting, we propose a density-embedded Efficient Masked Autoencoder Counting (E-MAC) framework in this paper. To empower the model's representation ability on density regression, we develop a new Density-Embedded Masked mOdeling (DEMO) method, which first takes the density map as an auxiliary modality to perform multimodal self-representation learning for image and density map. Although DEMO contributes to effective cross-modal regression guidance, it also brings in redundant background information, making it difficult to focus on the foreground regions. To handle this dilemma, we propose an efficient spatial adaptive masking derived from density maps to boost efficiency. Meanwhile, we employ an optical flow-based temporal collaborative fusion strategy to effectively capture the dynamic variations across frames, aligning features to derive multi-frame density residuals. The counting accuracy of the current frame is boosted by harnessing the information from adjacent frames. In addition, considering that most existing datasets are limited to human-centric scenarios, we first propose a large video bird counting dataset, DroneBird, in natural scenarios for migratory bird protection. Extensive experiments on three crowd datasets and our DroneBird validate our superiority against the counterparts. The code and dataset are available.

The use of machine learning algorithms to investigate phase transitions in physical systems is a valuable way to better understand the characteristics of these systems. Neural networks have been used to extract information of phases and phase transitions directly from many-body configurations. However, one limitation of neural networks is that they require the definition of the model architecture and parameters previous to their application, and such determination is itself a difficult problem. In this paper, we investigate for the first time the relationship between the accuracy of neural networks for information of phases and the network configuration (that comprises the architecture and hyperparameters). We formulate the phase analysis as a regression task, address the question of generating data that reflects the different states of the physical system, and evaluate the performance of neural architecture search for this task. After obtaining the optimized architectures, we further implement smart data processing and analytics by means of neuron coverage metrics, assessing the capability of these metrics to estimate phase transitions. Our results identify the neuron coverage metric as promising for detecting phase transitions in physical systems.

We consider classes of translationally invariant black hole solutions whose equations of state closely resemble that of QCD at zero chemical potential. We use these backgrounds to compute the ratio zeta/s of bulk viscosity to entropy density. For a class of black holes that exhibits a first order transition, we observe a sharp rise in zeta/s near T_c. For constructions that exhibit a smooth cross-over, like QCD does, the rise in zeta/s is more modest. We conjecture that divergences in zeta/s for black hole horizons are related to extrema of the entropy density as a function of temperature.

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.

The problem of estimating an unknown discrete distribution from its samples is a fundamental tenet of statistical learning. Over the past decade, it attracted significant research effort and has been solved for a variety of divergence measures. Surprisingly, an equally important problem, estimating an unknown Markov chain from its samples, is still far from understood. We consider two problems related to the min-max risk (expected loss) of estimating an unknown k-state Markov chain from its n sequential samples: predicting the conditional distribution of the next sample with respect to the KL-divergence, and estimating the transition matrix with respect to a natural loss induced by KL or a more general f-divergence measure. For the first measure, we determine the min-max prediction risk to within a linear factor in the alphabet size, showing it is Omega(kloglog n / n) and O(k^2loglog n / n). For the second, if the transition probabilities can be arbitrarily small, then only trivial uniform risk upper bounds can be derived. We therefore consider transition probabilities that are bounded away from zero, and resolve the problem for essentially all sufficiently smooth f-divergences, including KL-, L_2-, Chi-squared, Hellinger, and Alpha-divergences.

The superfluid phase transition dynamics and associated spontaneous vortex formation with the crossing of the critical temperature in a disk geometry is studied in the framework of the AdS/CFT correspondence by solving the Einstein-Abelian-Higgs model in an AdS_4 black hole. For a slow quench, the vortex density admits a universal scaling law with the cooling rate as predicted by the Kibble-Zurek mechanism (KZM), while for fast quenches, the density shows a universal scaling behavior as a function of the final temperature, that lies beyond the KZM prediction. The vortex number distribution in both the power-law and saturation regimes can be approximated by a normal distribution. However, the study of the universal scaling of the cumulants reveals non-normal features and indicates that vortex statistics in the newborn superfluid is best described by the Poisson binomial distribution, previously predicted in the KZM regime [Phys. Rev. Lett. 124, 240602 (2020)]. This is confirmed by studying the cumulant scalings as a function of the quench time and the quench depth. Our work supports the existence of a universal defect number distribution that accommodates the KZM scaling, its breakdown at fast quenches, and the additional universal scaling laws as a function of the final value of the control parameter.

We present dla-ideal-solver, a high-performance framework for simulating two-dimensional Diffusion-Limited Aggregation (DLA) using Numba-accelerated Python. By leveraging just-in-time (JIT) compilation, we achieve computational throughput comparable to legacy static implementations while retaining high-level flexibility. We investigate the Laplacian growth instability across varying injection geometries and walker concentrations. Our analysis confirms the robustness of the standard fractal dimension D_f approx 1.71 for dilute regimes, consistent with the Witten-Sander universality class. However, we report a distinct crossover to Eden-like compact growth (D_f approx 1.87) in high-density environments, attributed to the saturation of the screening length. Beyond standard mass-radius scaling, we employ generalized Rényi dimensions and lacunarity metrics to quantify the monofractal character and spatial heterogeneity of the aggregates. This work establishes a reproducible, open-source testbed for exploring phase transitions in non-equilibrium statistical mechanics.

Sharp, multidimensional changepoints-abrupt shifts in a regression surface whose locations and magnitudes are unknown-arise in settings as varied as gene-expression profiling, financial covariance breaks, climate-regime detection, and urban socioeconomic mapping. Despite their prevalence, there are no current approaches that jointly estimate the location and size of the discontinuity set in a one-shot approach with statistical guarantees. We therefore introduce Free Discontinuity Regression (FDR), a fully nonparametric estimator that simultaneously (i) smooths a regression surface, (ii) segments it into contiguous regions, and (iii) provably recovers the precise locations and sizes of its jumps. By extending a convex relaxation of the Mumford-Shah functional to random spatial sampling and correlated noise, FDR overcomes the fixed-grid and i.i.d. noise assumptions of classical image-segmentation approaches, thus enabling its application to real-world data of any dimension. This yields the first identification and uniform consistency results for multivariate jump surfaces: under mild SBV regularity, the estimated function, its discontinuity set, and all jump sizes converge to their true population counterparts. Hyperparameters are selected automatically from the data using Stein's Unbiased Risk Estimate, and large-scale simulations up to three dimensions validate the theoretical results and demonstrate good finite-sample performance. Applying FDR to an internet shutdown in India reveals a 25-35% reduction in economic activity around the estimated shutdown boundaries-much larger than previous estimates. By unifying smoothing, segmentation, and effect-size recovery in a general statistical setting, FDR turns free-discontinuity ideas into a practical tool with formal guarantees for modern multivariate data.

Diffusion-based generative models (DBGMs) perturb data to a target noise distribution and reverse this process to generate samples. The choice of noising process, or inference diffusion process, affects both likelihoods and sample quality. For example, extending the inference process with auxiliary variables leads to improved sample quality. While there are many such multivariate diffusions to explore, each new one requires significant model-specific analysis, hindering rapid prototyping and evaluation. In this work, we study Multivariate Diffusion Models (MDMs). For any number of auxiliary variables, we provide a recipe for maximizing a lower-bound on the MDMs likelihood without requiring any model-specific analysis. We then demonstrate how to parameterize the diffusion for a specified target noise distribution; these two points together enable optimizing the inference diffusion process. Optimizing the diffusion expands easy experimentation from just a few well-known processes to an automatic search over all linear diffusions. To demonstrate these ideas, we introduce two new specific diffusions as well as learn a diffusion process on the MNIST, CIFAR10, and ImageNet32 datasets. We show learned MDMs match or surpass bits-per-dims (BPDs) relative to fixed choices of diffusions for a given dataset and model architecture.

Known for their impressive performance in generative modeling, diffusion models are attractive candidates for density-based anomaly detection. This paper investigates different variations of diffusion modeling for unsupervised and semi-supervised anomaly detection. In particular, we find that Denoising Diffusion Probability Models (DDPM) are performant on anomaly detection benchmarks yet computationally expensive. By simplifying DDPM in application to anomaly detection, we are naturally led to an alternative approach called Diffusion Time Estimation (DTE). DTE estimates the distribution over diffusion time for a given input and uses the mode or mean of this distribution as the anomaly score. We derive an analytical form for this density and leverage a deep neural network to improve inference efficiency. Through empirical evaluations on the ADBench benchmark, we demonstrate that all diffusion-based anomaly detection methods perform competitively for both semi-supervised and unsupervised settings. Notably, DTE achieves orders of magnitude faster inference time than DDPM, while outperforming it on this benchmark. These results establish diffusion-based anomaly detection as a scalable alternative to traditional methods and recent deep-learning techniques for standard unsupervised and semi-supervised anomaly detection settings.

Understanding the training dynamics of deep neural networks remains a major open problem, with physics-inspired approaches offering promising insights. Building on this perspective, we develop a thermodynamic framework to describe the stationary distributions of stochastic gradient descent (SGD) with weight decay for scale-invariant neural networks, a setting that both reflects practical architectures with normalization layers and permits theoretical analysis. We establish analogies between training hyperparameters (e.g., learning rate, weight decay) and thermodynamic variables such as temperature, pressure, and volume. Starting with a simplified isotropic noise model, we uncover a close correspondence between SGD dynamics and ideal gas behavior, validated through theory and simulation. Extending to training of neural networks, we show that key predictions of the framework, including the behavior of stationary entropy, align closely with experimental observations. This framework provides a principled foundation for interpreting training dynamics and may guide future work on hyperparameter tuning and the design of learning rate schedulers.

Diffusion models have emerged as a powerful class of generative models, capable of producing high-quality images by mapping noise to a data distribution. However, recent findings suggest that image likelihood does not align with perceptual quality: high-likelihood samples tend to be smooth, while lower-likelihood ones are more detailed. Controlling sample density is thus crucial for balancing realism and detail. In this paper, we analyze an existing technique, Prior Guidance, which scales the latent code to influence image detail. We introduce score alignment, a condition that explains why this method works and show that it can be tractably checked for any continuous normalizing flow model. We then propose Density Guidance, a principled modification of the generative ODE that enables exact log-density control during sampling. Finally, we extend Density Guidance to stochastic sampling, ensuring precise log-density control while allowing controlled variation in structure or fine details. Our experiments demonstrate that these techniques provide fine-grained control over image detail without compromising sample quality.

Survival analysis, or time-to-event modelling, is a classical statistical problem that has garnered a lot of interest for its practical use in epidemiology, demographics or actuarial sciences. Recent advances on the subject from the point of view of machine learning have been concerned with precise per-individual predictions instead of population studies, driven by the rise of individualized medicine. We introduce here a conditional normalizing flow based estimate of the time-to-event density as a way to model highly flexible and individualized conditional survival distributions. We use a novel hierarchical formulation of normalizing flows to enable efficient fitting of flexible conditional distributions without overfitting and show how the normalizing flow formulation can be efficiently adapted to the censored setting. We experimentally validate the proposed approach on a synthetic dataset as well as four open medical datasets and an example of a common financial problem.

Boltzmann generators approach the sampling problem in many-body physics by combining a normalizing flow and a statistical reweighting method to generate samples in thermodynamic equilibrium. The equilibrium distribution is usually defined by an energy function and a thermodynamic state. Here we propose temperature-steerable flows (TSF) which are able to generate a family of probability densities parametrized by a choosable temperature parameter. TSFs can be embedded in generalized ensemble sampling frameworks to sample a physical system across multiple thermodynamic states.

For learning with noisy labels, the transition matrix, which explicitly models the relation between noisy label distribution and clean label distribution, has been utilized to achieve the statistical consistency of either the classifier or the risk. Previous researches have focused more on how to estimate this transition matrix well, rather than how to utilize it. We propose good utilization of the transition matrix is crucial and suggest a new utilization method based on resampling, coined RENT. Specifically, we first demonstrate current utilizations can have potential limitations for implementation. As an extension to Reweighting, we suggest the Dirichlet distribution-based per-sample Weight Sampling (DWS) framework, and compare reweighting and resampling under DWS framework. With the analyses from DWS, we propose RENT, a REsampling method with Noise Transition matrix. Empirically, RENT consistently outperforms existing transition matrix utilization methods, which includes reweighting, on various benchmark datasets. Our code is available at https://github.com/BaeHeeSun/RENT.

Context. Understanding how the shape of cloud particle size distributions affects the atmospheric properties of sub-stellar atmospheres is a key area to explore, particularly in the JWST era of broad wavelength coverage, where observations are sensitive to particle size distributions. It is therefore important to elucidate how underlying cloud microphysical processes influence the size distribution, in order to better understand how clouds affect observed atmospheric properties. Aims. In this follow-up paper, we aim to extend our sub-stellar atmosphere microphysical cloud formation framework from Paper I to include effects of assuming a polydisperse gamma particle size distribution, requiring a three-moment solution set of equations. Methods. We develop a three-moment framework for sub-stellar mineral cloud particle microphysical nucleation, condensation, evaporation and collisional growth assuming a gamma distribution. As in the previous paper, we demonstrate the effects of polydispersity using a simple one-dimensional Y-dwarf KCl cloud formation scenario, and compare the results with the monodisperse case. Results. Our three-moment scheme provides a generalised framework applicable to any size distribution with a defined moment generation expression. In our test case, we show that the gamma distribution evolves with altitude, initially broad at the cloud base and narrowing at lower pressures. We find that differences between the gamma and monodisperse cloud structures can be significant, depending on the surface gravity of the atmosphere. Conclusions. We present a self-consistent framework for including the effects of polydispersity for sub-stellar microphysical cloud studies using the moment method.

We investigate statistical properties of a likelihood approach to nonparametric estimation of a singular distribution using deep generative models. More specifically, a deep generative model is used to model high-dimensional data that are assumed to concentrate around some low-dimensional structure. Estimating the distribution supported on this low-dimensional structure, such as a low-dimensional manifold, is challenging due to its singularity with respect to the Lebesgue measure in the ambient space. In the considered model, a usual likelihood approach can fail to estimate the target distribution consistently due to the singularity. We prove that a novel and effective solution exists by perturbing the data with an instance noise, which leads to consistent estimation of the underlying distribution with desirable convergence rates. We also characterize the class of distributions that can be efficiently estimated via deep generative models. This class is sufficiently general to contain various structured distributions such as product distributions, classically smooth distributions and distributions supported on a low-dimensional manifold. Our analysis provides some insights on how deep generative models can avoid the curse of dimensionality for nonparametric distribution estimation. We conduct a thorough simulation study and real data analysis to empirically demonstrate that the proposed data perturbation technique improves the estimation performance significantly.

Volumetry is one of the principal downstream applications of 3D medical image segmentation, for example, to detect abnormal tissue growth or for surgery planning. Conformal Prediction is a promising framework for uncertainty quantification, providing calibrated predictive intervals associated with automatic volume measurements. However, this methodology is based on the hypothesis that calibration and test samples are exchangeable, an assumption that is in practice often violated in medical image applications. A weighted formulation of Conformal Prediction can be framed to mitigate this issue, but its empirical investigation in the medical domain is still lacking. A potential reason is that it relies on the estimation of the density ratio between the calibration and test distributions, which is likely to be intractable in scenarios involving high-dimensional data. To circumvent this, we propose an efficient approach for density ratio estimation relying on the compressed latent representations generated by the segmentation model. Our experiments demonstrate the efficiency of our approach to reduce the coverage error in the presence of covariate shifts, in both synthetic and real-world settings. Our implementation is available at https://github.com/benolmbrt/wcp_miccai

A normalizing flow models a complex probability density as an invertible transformation of a simple base density. Flows based on either coupling or autoregressive transforms both offer exact density evaluation and sampling, but rely on the parameterization of an easily invertible elementwise transformation, whose choice determines the flexibility of these models. Building upon recent work, we propose a fully-differentiable module based on monotonic rational-quadratic splines, which enhances the flexibility of both coupling and autoregressive transforms while retaining analytic invertibility. We demonstrate that neural spline flows improve density estimation, variational inference, and generative modeling of images.

While 2D diffusion models generate realistic, high-detail images, 3D shape generation methods like Score Distillation Sampling (SDS) built on these 2D diffusion models produce cartoon-like, over-smoothed shapes. To help explain this discrepancy, we show that the image guidance used in Score Distillation can be understood as the velocity field of a 2D denoising generative process, up to the choice of a noise term. In particular, after a change of variables, SDS resembles a high-variance version of Denoising Diffusion Implicit Models (DDIM) with a differently-sampled noise term: SDS introduces noise i.i.d. randomly at each step, while DDIM infers it from the previous noise predictions. This excessive variance can lead to over-smoothing and unrealistic outputs. We show that a better noise approximation can be recovered by inverting DDIM in each SDS update step. This modification makes SDS's generative process for 2D images almost identical to DDIM. In 3D, it removes over-smoothing, preserves higher-frequency detail, and brings the generation quality closer to that of 2D samplers. Experimentally, our method achieves better or similar 3D generation quality compared to other state-of-the-art Score Distillation methods, all without training additional neural networks or multi-view supervision, and providing useful insights into relationship between 2D and 3D asset generation with diffusion models.

Estimating truncated density models is difficult, as these models have intractable normalising constants and hard to satisfy boundary conditions. Score matching can be adapted to solve the truncated density estimation problem, but requires a continuous weighting function which takes zero at the boundary and is positive elsewhere. Evaluation of such a weighting function (and its gradient) often requires a closed-form expression of the truncation boundary and finding a solution to a complicated optimisation problem. In this paper, we propose approximate Stein classes, which in turn leads to a relaxed Stein identity for truncated density estimation. We develop a novel discrepancy measure, truncated kernelised Stein discrepancy (TKSD), which does not require fixing a weighting function in advance, and can be evaluated using only samples on the boundary. We estimate a truncated density model by minimising the Lagrangian dual of TKSD. Finally, experiments show the accuracy of our method to be an improvement over previous works even without the explicit functional form of the boundary.

Large video diffusion and flow models have achieved remarkable success in high-quality video generation, but their use in real-time interactive applications remains limited due to their inefficient multi-step sampling process. In this work, we present Transition Matching Distillation (TMD), a novel framework for distilling video diffusion models into efficient few-step generators. The central idea of TMD is to match the multi-step denoising trajectory of a diffusion model with a few-step probability transition process, where each transition is modeled as a lightweight conditional flow. To enable efficient distillation, we decompose the original diffusion backbone into two components: (1) a main backbone, comprising the majority of early layers, that extracts semantic representations at each outer transition step; and (2) a flow head, consisting of the last few layers, that leverages these representations to perform multiple inner flow updates. Given a pretrained video diffusion model, we first introduce a flow head to the model, and adapt it into a conditional flow map. We then apply distribution matching distillation to the student model with flow head rollout in each transition step. Extensive experiments on distilling Wan2.1 1.3B and 14B text-to-video models demonstrate that TMD provides a flexible and strong trade-off between generation speed and visual quality. In particular, TMD outperforms existing distilled models under comparable inference costs in terms of visual fidelity and prompt adherence. Project page: https://research.nvidia.com/labs/genair/tmd

For long-range percolation on Z with translation-invariant edge kernel J, it is a classical theorem of Aizenman and Newman (1986) that the phase transition is discontinuous when J(x,y) is of order |x-y|^{-2} and that there is no phase transition at all when J(x,y)=o(|x-y|^{-2}). We prove a strengthened version of this theorem for the hierarchical lattice, where the relevant threshold is at |x-y|^{-2d} loglog |x-y| rather than |x-y|^{-2}: There is a continuous phase transition for kernels of larger order, a discontinuous phase transition for kernels of exactly this order, and no phase transition at all for kernels of smaller order. As such, |x-y|^{-2d} loglog |x-y| is essentially the only kernel that produces a discontinuous phase transition. We also prove a hierarchical analogue of the ``M^2β=1'' conjecture of Imbrie and Newman (1988), which gives an exact formula for the density of the infinite cluster at the point of discontinuous phase transition and remains open in the Euclidean setting.

In physics and engineering literature, the distribution of the excursion-above-zero time distribution (exceedance distribution) for a stationary Gaussian process has been approximated by a stationary switching process with independently distributed switching times. The approach matched the covariance of the clipped Gaussian process with the one for the stationary switching process and the distribution of the latter was used as the so-called independent interval approximation (IIA). The approach successfully assessed the persistency exponent for many physically important processes but left an unanswered question when such an approach leads to a mathematically meaningful and proper exceedance distribution. Here we address this question by proposing an alternative matching of the expected values of the clipped Slepian process and the corresponding switched process initiated at the origin. The method has allowed resolving the mathematical correctness of the matching method for a large subclass of the Gaussian processes with monotonic covariance, for which we provide a sufficient condition for the validity of the IIA. Within this class, the IIA produces a valid distribution for the excursion time and is represented in an explicit stochastic form that connects directly to the covariance of the underlying Gaussian process. We compare the excursion level distributions as well as the corresponding persistency exponents obtained through the IIA method with numerically computed exact distributions, and the simulated distribution for several important Gaussian models. We also argue that for stationary Gaussian processes with a non-monotonic covariance, the IIA fails and should not be used.

We develop a deep variational free energy framework to compute the equation of state of hydrogen in the warm dense matter region. This method parameterizes the variational density matrix of hydrogen nuclei and electrons at finite temperature using three deep generative models: a normalizing flow model that represents the Boltzmann distribution of the classical nuclei, an autoregressive transformer that models the distribution of electrons in excited states, and a permutational equivariant flow model that constructs backflow coordinates for electrons in Hartree-Fock orbitals. By jointly optimizing the three neural networks to minimize the variational free energy, we obtain the equation of state and related thermodynamic properties of dense hydrogen. We compare our results with other theoretical and experimental results on the deuterium Hugoniot curve, aiming to resolve existing discrepancies. The calculated results provide a valuable benchmark for deuterium in the warm dense matter region.

The goal of the change-point detection is to discover changes of time series distribution. One of the state of the art approaches of the change-point detection are based on direct density ratio estimation. In this work we show how existing algorithms can be generalized using various binary classification and regression models. In particular, we show that the Gradient Boosting over Decision Trees and Neural Networks can be used for this purpose. The algorithms are tested on several synthetic and real-world datasets. The results show that the proposed methods outperform classical RuLSIF algorithm. Discussion of cases where the proposed algorithms have advantages over existing methods are also provided.

Diffusion models have shown promising ability in generating high-quality time series (TS) data. Despite the initial success, existing works mostly focus on the authenticity of data at the individual level, but pay less attention to preserving the population-level properties on the entire dataset. Such population-level properties include value distributions for each dimension and distributions of certain functional dependencies (e.g., cross-correlation, CC) between different dimensions. For instance, when generating house energy consumption TS data, the value distributions of the outside temperature and the kitchen temperature should be preserved, as well as the distribution of CC between them. Preserving such TS population-level properties is critical in maintaining the statistical insights of the datasets, mitigating model bias, and augmenting downstream tasks like TS prediction. Yet, it is often overlooked by existing models. Hence, data generated by existing models often bear distribution shifts from the original data. We propose Population-aware Diffusion for Time Series (PaD-TS), a new TS generation model that better preserves the population-level properties. The key novelties of PaD-TS include 1) a new training method explicitly incorporating TS population-level property preservation, and 2) a new dual-channel encoder model architecture that better captures the TS data structure. Empirical results in major benchmark datasets show that PaD-TS can improve the average CC distribution shift score between real and synthetic data by 5.9x while maintaining a performance comparable to state-of-the-art models on individual-level authenticity.

In this paper, we introduce a novel approach for bounding the cumulant generating function (CGF) of a Dirichlet process (DP) X sim DP(αν_0), using superadditivity. In particular, our key technical contribution is the demonstration of the superadditivity of αmapsto log E_{X sim DP(αν_0)}[exp( E_X[αf])], where E_X[f] = int f dX. This result, combined with Fekete's lemma and Varadhan's integral lemma, converts the known asymptotic large deviation principle into a practical upper bound on the CGF logE_{Xsim DP(αν_0)}{exp(E_{X}{[f]})} for any α> 0. The bound is given by the convex conjugate of the scaled reversed Kullback-Leibler divergence αKL(ν_0Vert cdot). This new bound provides particularly effective confidence regions for sums of independent DPs, making it applicable across various fields.

Understanding transition pathways between two meta-stable states of a molecular system is crucial to advance drug discovery and material design. However, unbiased molecular dynamics (MD) simulations are computationally infeasible because of the high energy barriers that separate these states. Although recent machine learning techniques are proposed to sample rare events, they are often limited to simple systems and rely on collective variables (CVs) derived from costly domain expertise. In this paper, we introduce a novel approach that trains diffusion path samplers (DPS) to address the transition path sampling (TPS) problem without requiring CVs. We reformulate the problem as an amortized sampling from the transition path distribution by minimizing the log-variance divergence between the path distribution induced by DPS and the transition path distribution. Based on the log-variance divergence, we propose learnable control variates to reduce the variance of gradient estimators and the off-policy training objective with replay buffers and simulated annealing techniques to improve sample efficiency and diversity. We also propose a scale-based equivariant parameterization of the bias forces to ensure scalability for large systems. We extensively evaluate our approach, termed TPS-DPS, on a synthetic system, small peptide, and challenging fast-folding proteins, demonstrating that it produces more realistic and diverse transition pathways than existing baselines.

Diffusion models (DMs) have revolutionized generative learning. They utilize a diffusion process to encode data into a simple Gaussian distribution. However, encoding a complex, potentially multimodal data distribution into a single continuous Gaussian distribution arguably represents an unnecessarily challenging learning problem. We propose Discrete-Continuous Latent Variable Diffusion Models (DisCo-Diff) to simplify this task by introducing complementary discrete latent variables. We augment DMs with learnable discrete latents, inferred with an encoder, and train DM and encoder end-to-end. DisCo-Diff does not rely on pre-trained networks, making the framework universally applicable. The discrete latents significantly simplify learning the DM's complex noise-to-data mapping by reducing the curvature of the DM's generative ODE. An additional autoregressive transformer models the distribution of the discrete latents, a simple step because DisCo-Diff requires only few discrete variables with small codebooks. We validate DisCo-Diff on toy data, several image synthesis tasks as well as molecular docking, and find that introducing discrete latents consistently improves model performance. For example, DisCo-Diff achieves state-of-the-art FID scores on class-conditioned ImageNet-64/128 datasets with ODE sampler.

This paper studies the scale and redshift variation of density and velocity distributions in self-gravitating collisionless dark matter flow by a halo-based non-projection approach. All particles are divided into halo and out-of-halo particles for redshift variation of distributions. Without projecting particle fields onto a structured grid, the scale variation is analyzed by identifying all particle pairs on different scales r. We demonstrate that: i) Delaunay tessellation can be used to reconstruct the density field. The density correlation, spectrum, and dispersion functions were obtained, modeled, and compared with the N-body simulation; ii) the velocity distributions are symmetric on both small and large scales and are non-symmetric with a negative skewness on intermediate scales due to the inverse energy cascade at a constant rate varepsilon_u; iii) On small scales, the even order moments of pairwise velocity Delta u_L follow a two-thirds law (-varepsilon_ur)^{2/3}, while the odd order moments follow a linear scaling langle(Delta u_L)^{2n+1}rangle=(2n+1)langle(Delta u_L)^{2n}ranglelangleDelta u_Lrangler; iv) The scale variation of the velocity distributions was studied for longitudinal velocities u_L or u_L^{'}, pairwise velocity (velocity difference) Delta u_L=u_L^{'}-u_L and velocity sum Sigma u_L=u^{'}_L+u_L. Fully developed velocity fields are never Gaussian on any scale, despite that they can initially be Gaussian; v) On small scales, u_L and Sigma u_L can be modeled by a X distribution to maximize the system entropy; vi) On large scales, Delta u_L and Sigma u_L can be modeled by a logistic or a X distribution; vii) the redshift variation of the velocity distributions follows the evolution of the X distribution involving a shape parameter alpha(z) decreasing with time.

The problems of detecting and recovering planted structures/subgraphs in Erdős-Rényi random graphs, have received significant attention over the past three decades, leading to many exciting results and mathematical techniques. However, prior work has largely focused on specific ad hoc planted structures and inferential settings, while a general theory has remained elusive. In this paper, we bridge this gap by investigating the detection of an arbitrary planted subgraph Γ= Γ_n in an Erdős-Rényi random graph G(n, q_n), where the edge probability within Γ is p_n. We examine both the statistical and computational aspects of this problem and establish the following results. In the dense regime, where the edge probabilities p_n and q_n are fixed, we tightly characterize the information-theoretic and computational thresholds for detecting Γ, and provide conditions under which a computational-statistical gap arises. Most notably, these thresholds depend on Γ only through its number of edges, maximum degree, and maximum subgraph density. Our lower and upper bounds are general and apply to any value of p_n and q_n as functions of n. Accordingly, we also analyze the sparse regime where q_n = Θ(n^{-α}) and p_n-q_n =Θ(q_n), with αin[0,2], as well as the critical regime where p_n=1-o(1) and q_n = Θ(n^{-α}), both of which have been widely studied, for specific choices of Γ. For these regimes, we show that our bounds are tight for all planted subgraphs investigated in the literature thus farand many more. Finally, we identify conditions under which detection undergoes sharp phase transition, where the boundaries at which algorithms succeed or fail shift abruptly as a function of q_n.

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.

Kernelized Stein discrepancy (KSD) is a score-based discrepancy widely used in goodness-of-fit tests. It can be applied even when the target distribution has an unknown normalising factor, such as in Bayesian analysis. We show theoretically and empirically that the KSD test can suffer from low power when the target and the alternative distributions have the same well-separated modes but differ in mixing proportions. We propose to perturb the observed sample via Markov transition kernels, with respect to which the target distribution is invariant. This allows us to then employ the KSD test on the perturbed sample. We provide numerical evidence that with suitably chosen transition kernels the proposed approach can lead to substantially higher power than the KSD test.

Diffusion and flow matching models have significantly advanced media generation, yet their design space is well-explored, somewhat limiting further improvements. Concurrently, autoregressive (AR) models, particularly those generating continuous tokens, have emerged as a promising direction for unifying text and media generation. This paper introduces Transition Matching (TM), a novel discrete-time, continuous-state generative paradigm that unifies and advances both diffusion/flow models and continuous AR generation. TM decomposes complex generation tasks into simpler Markov transitions, allowing for expressive non-deterministic probability transition kernels and arbitrary non-continuous supervision processes, thereby unlocking new flexible design avenues. We explore these choices through three TM variants: (i) Difference Transition Matching (DTM), which generalizes flow matching to discrete-time by directly learning transition probabilities, yielding state-of-the-art image quality and text adherence as well as improved sampling efficiency. (ii) Autoregressive Transition Matching (ARTM) and (iii) Full History Transition Matching (FHTM) are partially and fully causal models, respectively, that generalize continuous AR methods. They achieve continuous causal AR generation quality comparable to non-causal approaches and potentially enable seamless integration with existing AR text generation techniques. Notably, FHTM is the first fully causal model to match or surpass the performance of flow-based methods on text-to-image task in continuous domains. We demonstrate these contributions through a rigorous large-scale comparison of TM variants and relevant baselines, maintaining a fixed architecture, training data, and hyperparameters.

Leveraging text, images, structure maps, or motion trajectories as conditional guidance, diffusion models have achieved great success in automated and high-quality video generation. However, generating smooth and rational transition videos given the first and last video frames as well as descriptive text prompts is far underexplored. We present VTG, a Versatile Transition video Generation framework that can generate smooth, high-fidelity, and semantically coherent video transitions. VTG introduces interpolation-based initialization that helps preserve object identity and handle abrupt content changes effectively. In addition, it incorporates dual-directional motion fine-tuning and representation alignment regularization to mitigate the limitations of pre-trained image-to-video diffusion models in motion smoothness and generation fidelity, respectively. To evaluate VTG and facilitate future studies on unified transition generation, we collected TransitBench, a comprehensive benchmark for transition generation covering two representative transition tasks: concept blending and scene transition. Extensive experiments show that VTG achieves superior transition performance consistently across all four tasks.

Statistics of grain sizes and orientations in metals correlate to the material's mechanical properties. Reproducing representative volume elements for further analysis of deformation and failure in metals, like 316L stainless steel, is particularly important due to their wide use in manufacturing goods today. Two approaches, initially created for video games, were considered for the procedural generation of representative grain microstructures. The first is the Wave Function Collapse (WFC) algorithm, and the second is constraint propagation and probabilistic inference through Markov Junior, a free and open-source software. This study aimed to investigate these two algorithms' effectiveness in using reference electron backscatter diffraction (EBSD) maps and recreating a statistically similar one that could be used in further research. It utilized two stainless steel EBSD maps as references to test both algorithms. First, the WFC algorithm was too constricting and, thus, incapable of producing images that resembled EBSDs. The second, MarkovJunior, was much more effective in creating a Voronoi tessellation that could be used to create an EBSD map in Python. When comparing the results between the reference and the generated EBSD, we discovered that the orientation and volume fractions were extremely similar. With the study, it was concluded that MarkovJunior is an effective machine learning tool that can reproduce representative grain microstructures.

Relying on large-scale training data with pixel-level labels, previous edge detection methods have achieved high performance. However, it is hard to manually label edges accurately, especially for large datasets, and thus the datasets inevitably contain noisy labels. This label-noise issue has been studied extensively for classification, while still remaining under-explored for edge detection. To address the label-noise issue for edge detection, this paper proposes to learn Pixel-level NoiseTransitions to model the label-corruption process. To achieve it, we develop a novel Pixel-wise Shift Learning (PSL) module to estimate the transition from clean to noisy labels as a displacement field. Exploiting the estimated noise transitions, our model, named PNT-Edge, is able to fit the prediction to clean labels. In addition, a local edge density regularization term is devised to exploit local structure information for better transition learning. This term encourages learning large shifts for the edges with complex local structures. Experiments on SBD and Cityscapes demonstrate the effectiveness of our method in relieving the impact of label noise. Codes will be available at github.

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.

Recent work has highlighted the complex influence training hyperparameters, e.g., the number of training epochs, can have on the prunability of machine learning models. Perhaps surprisingly, a systematic approach to predict precisely how adjusting a specific hyperparameter will affect prunability remains elusive. To address this gap, we introduce a phenomenological model grounded in the statistical mechanics of learning. Our approach uses temperature-like and load-like parameters to model the impact of neural network (NN) training hyperparameters on pruning performance. A key empirical result we identify is a sharp transition phenomenon: depending on the value of a load-like parameter in the pruned model, increasing the value of a temperature-like parameter in the pre-pruned model may either enhance or impair subsequent pruning performance. Based on this transition, we build a three-regime model by taxonomizing the global structure of the pruned NN loss landscape. Our model reveals that the dichotomous effect of high temperature is associated with transitions between distinct types of global structures in the post-pruned model. Based on our results, we present three case-studies: 1) determining whether to increase or decrease a hyperparameter for improved pruning; 2) selecting the best model to prune from a family of models; and 3) tuning the hyperparameter of the Sharpness Aware Minimization method for better pruning performance.

In astrophysical and cosmological analyses, the increasing quality and volume of astronomical data demand efficient and precise computational tools. This work introduces a novel adaptive algorithm for automatic knots (AutoKnots) allocation in spline interpolation, designed to meet user-defined precision requirements. Unlike traditional methods that rely on manually configured knot distributions with numerous parameters, the proposed technique automatically determines the optimal number and placement of knots based on interpolation error criteria. This simplifies configuration, often requiring only a single parameter. The algorithm progressively improves the interpolation by adaptively sampling the function-to-be-approximated, f(x), in regions where the interpolation error exceeds the desired threshold. All function evaluations contribute directly to the final approximation, ensuring efficiency. While each resampling step involves recomputing the interpolation table, this process is highly optimized and usually computationally negligible compared to the cost of evaluating f(x). We show the algorithm's efficacy through a series of precision tests on different functions. However, the study underscores the necessity for caution when dealing with certain function types, notably those featuring plateaus. To address this challenge, a heuristic enhancement is incorporated, improving accuracy in flat regions. This algorithm has been extensively used and tested over the years. NumCosmo includes a comprehensive set of unit tests that rigorously evaluate the algorithm both directly and indirectly, underscoring its robustness and reliability. As a practical application, we compute the surface mass density Sigma(R) and the average surface mass density Sigma(<R) for Navarro-Frenk-White and Hernquist halo density profiles, which provide analytical benchmarks. (abridged)

Standard methods for detecting discontinuities in conditional means are not applicable to outcomes that are complex, non-Euclidean objects like distributions, networks, or covariance matrices. This article develops a nonparametric test for jumps in conditional means when outcomes lie in a non-Euclidean metric space. Using local Fr\'echet regressionx2014which generalizes standard regression to metric-space valued datax2014the method estimates a mean path on either side of a candidate cutoff, extending existing k-sample tests to a flexible regression setting. Key theoretical contributions include a central limit theorem for the local estimator of the conditional Fr\'echet variance and the asymptotic validity and consistency of the proposed test. Simulations confirm nominal size control and robust power in finite samples. Two applications demonstrate the method's value by revealing effects invisible to scalar-based tests. First, I detect a sharp change in work-from-home compositions at Washington State's income threshold for non-compete enforceability during COVID-19, highlighting remote work's role as a bargaining margin. Second, I find that countries restructure their input-output networks after losing preferential US trade access. These findings underscore that analyzing regression functions within their native metric spaces can reveal structural discontinuities that scalar summaries would miss.

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.

How might one test the hypothesis that networks were sampled from the same distribution? Here, we compare two statistical tests that use subgraph counts to address this question. The first uses the empirical subgraph densities themselves as estimates of those of the underlying distribution. The second test uses a new approach that converts these subgraph densities into estimates of the graph cumulants of the distribution (without any increase in computational complexity). We demonstrate -- via theory, simulation, and application to real data -- the superior statistical power of using graph cumulants. In summary, when analyzing data using subgraph/motif densities, we suggest using the corresponding graph cumulants instead.

Learning to denoise has emerged as a prominent paradigm to design state-of-the-art deep generative models for natural images. How to use it to model the distributions of both continuous real-valued data and categorical data has been well studied in recently proposed diffusion models. However, it is found in this paper to have limited ability in modeling some other types of data, such as count and non-negative continuous data, that are often highly sparse, skewed, heavy-tailed, and/or overdispersed. To this end, we propose learning to jump as a general recipe for generative modeling of various types of data. Using a forward count thinning process to construct learning objectives to train a deep neural network, it employs a reverse count thickening process to iteratively refine its generation through that network. We demonstrate when learning to jump is expected to perform comparably to learning to denoise, and when it is expected to perform better. For example, learning to jump is recommended when the training data is non-negative and exhibits strong sparsity, skewness, heavy-tailedness, and/or heterogeneity.

Generative models have shown great promise in generating 3D geometric systems, which is a fundamental problem in many natural science domains such as molecule and protein design. However, existing approaches only operate on static structures, neglecting the fact that physical systems are always dynamic in nature. In this work, we propose geometric trajectory diffusion models (GeoTDM), the first diffusion model for modeling the temporal distribution of 3D geometric trajectories. Modeling such distribution is challenging as it requires capturing both the complex spatial interactions with physical symmetries and temporal correspondence encapsulated in the dynamics. We theoretically justify that diffusion models with equivariant temporal kernels can lead to density with desired symmetry, and develop a novel transition kernel leveraging SE(3)-equivariant spatial convolution and temporal attention. Furthermore, to induce an expressive trajectory distribution for conditional generation, we introduce a generalized learnable geometric prior into the forward diffusion process to enhance temporal conditioning. We conduct extensive experiments on both unconditional and conditional generation in various scenarios, including physical simulation, molecular dynamics, and pedestrian motion. Empirical results on a wide suite of metrics demonstrate that GeoTDM can generate realistic geometric trajectories with significantly higher quality.