Daily Papers

We introduce the FRactional-Order graph Neural Dynamical network (FROND), a new continuous graph neural network (GNN) framework. Unlike traditional continuous GNNs that rely on integer-order differential equations, FROND employs the Caputo fractional derivative to leverage the non-local properties of fractional calculus. This approach enables the capture of long-term dependencies in feature updates, moving beyond the Markovian update mechanisms in conventional integer-order models and offering enhanced capabilities in graph representation learning. We offer an interpretation of the node feature updating process in FROND from a non-Markovian random walk perspective when the feature updating is particularly governed by a diffusion process. We demonstrate analytically that oversmoothing can be mitigated in this setting. Experimentally, we validate the FROND framework by comparing the fractional adaptations of various established integer-order continuous GNNs, demonstrating their consistently improved performance and underscoring the framework's potential as an effective extension to enhance traditional continuous GNNs. The code is available at https://github.com/zknus/ICLR2024-FROND.

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.

Quantum walks, the quantum mechanical counterpart of classical random walks, is an advanced tool for building quantum algorithms that has been recently shown to constitute a universal model of quantum computation. Quantum walks is now a solid field of research of quantum computation full of exciting open problems for physicists, computer scientists, mathematicians and engineers. In this paper we review theoretical advances on the foundations of both discrete- and continuous-time quantum walks, together with the role that randomness plays in quantum walks, the connections between the mathematical models of coined discrete quantum walks and continuous quantum walks, the quantumness of quantum walks, a summary of papers published on discrete quantum walks and entanglement as well as a succinct review of experimental proposals and realizations of discrete-time quantum walks. Furthermore, we have reviewed several algorithms based on both discrete- and continuous-time quantum walks as well as a most important result: the computational universality of both continuous- and discrete- time quantum walks.

This paper establishes a robust link between quantum dynamics and classical ones by deriving probabilistic representation for both continuous time and discrete time quantum walks. We first adapt Molchanov formula, originally employed in the study of Schrodinger operators on multidimensional integer lattice, to characterize the evolution of continuous time quantum walks. Extending this framework, we develop a probabilistic method to represent discrete time quantum walks on an infinite integer line, bypassing the locality constraints that typically inhibit direct application of Molchanov formula. The validity of our representation is empirically confirmed through a benchmark analysis of the Hadamard walk, demonstrating high fidelity with traditional unitary evolution. Our results suggest that this probabilistic lens offer a powerful alternative for learning multidimensional quantum walks and provides new analytical pathways for investigating quantum systems via classical stochastic processes.

Denoising diffusion probabilistic models (DDPMs) have achieved high quality image generation without adversarial training, yet they require simulating a Markov chain for many steps to produce a sample. To accelerate sampling, we present denoising diffusion implicit models (DDIMs), a more efficient class of iterative implicit probabilistic models with the same training procedure as DDPMs. In DDPMs, the generative process is defined as the reverse of a Markovian diffusion process. We construct a class of non-Markovian diffusion processes that lead to the same training objective, but whose reverse process can be much faster to sample from. We empirically demonstrate that DDIMs can produce high quality samples 10 times to 50 times faster in terms of wall-clock time compared to DDPMs, allow us to trade off computation for sample quality, and can perform semantically meaningful image interpolation directly in the latent space.

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

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

We study a family of distributed stochastic optimization algorithms where gradients are sampled by a token traversing a network of agents in random-walk fashion. Typically, these random-walks are chosen to be Markov chains that asymptotically sample from a desired target distribution, and play a critical role in the convergence of the optimization iterates. In this paper, we take a novel approach by replacing the standard linear Markovian token by one which follows a nonlinear Markov chain - namely the Self-Repellent Radom Walk (SRRW). Defined for any given 'base' Markov chain, the SRRW, parameterized by a positive scalar {\alpha}, is less likely to transition to states that were highly visited in the past, thus the name. In the context of MCMC sampling on a graph, a recent breakthrough in Doshi et al. (2023) shows that the SRRW achieves O(1/{\alpha}) decrease in the asymptotic variance for sampling. We propose the use of a 'generalized' version of the SRRW to drive token algorithms for distributed stochastic optimization in the form of stochastic approximation, termed SA-SRRW. We prove that the optimization iterate errors of the resulting SA-SRRW converge to zero almost surely and prove a central limit theorem, deriving the explicit form of the resulting asymptotic covariance matrix corresponding to iterate errors. This asymptotic covariance is always smaller than that of an algorithm driven by the base Markov chain and decreases at rate O(1/{\alpha}^2) - the performance benefit of using SRRW thereby amplified in the stochastic optimization context. Empirical results support our theoretical findings.

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

Non-linear state-space models, also known as general hidden Markov models, are ubiquitous in statistical machine learning, being the most classical generative models for serial data and sequences in general. The particle-based, rapid incremental smoother PaRIS is a sequential Monte Carlo (SMC) technique allowing for efficient online approximation of expectations of additive functionals under the smoothing distribution in these models. Such expectations appear naturally in several learning contexts, such as likelihood estimation (MLE) and Markov score climbing (MSC). PARIS has linear computational complexity, limited memory requirements and comes with non-asymptotic bounds, convergence results and stability guarantees. Still, being based on self-normalised importance sampling, the PaRIS estimator is biased. Our first contribution is to design a novel additive smoothing algorithm, the Parisian particle Gibbs PPG sampler, which can be viewed as a PaRIS algorithm driven by conditional SMC moves, resulting in bias-reduced estimates of the targeted quantities. We substantiate the PPG algorithm with theoretical results, including new bounds on bias and variance as well as deviation inequalities. Our second contribution is to apply PPG in a learning framework, covering MLE and MSC as special examples. In this context, we establish, under standard assumptions, non-asymptotic bounds highlighting the value of bias reduction and the implicit Rao--Blackwellization of PPG. These are the first non-asymptotic results of this kind in this setting. We illustrate our theoretical results with numerical experiments supporting our claims.

Quantum networks are complex systems formed by the interaction among quantum processors through quantum channels. Analogous to classical computer networks, quantum networks allow for the distribution of quantum computation among quantum computers. In this work, we describe a quantum walk protocol to perform distributed quantum computing in a quantum network. The protocol uses a quantum walk as a quantum control signal to perform distributed quantum operations. We consider a generalization of the discrete-time coined quantum walk model that accounts for the interaction between a quantum walker system in the network graph with quantum registers inside the network nodes. The protocol logically captures distributed quantum computing, abstracting hardware implementation and the transmission of quantum information through channels. Control signal transmission is mapped to the propagation of the walker system across the network, while interactions between the control layer and the quantum registers are embedded into the application of coin operators. We demonstrate how to use the quantum walker system to perform a distributed CNOT operation, which shows the universality of the protocol for distributed quantum computing. Furthermore, we apply the protocol to the task of entanglement distribution in a quantum network.

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

As the capabilities of artificial agents improve, they are being increasingly deployed to service multiple diverse objectives and stakeholders. However, the composition of these objectives is often performed ad hoc, with no clear justification. This paper takes a normative approach to multi-objective agency: from a set of intuitively appealing axioms, it is shown that Markovian aggregation of Markovian reward functions is not possible when the time preference (discount factor) for each objective may vary. It follows that optimal multi-objective agents must admit rewards that are non-Markovian with respect to the individual objectives. To this end, a practical non-Markovian aggregation scheme is proposed, which overcomes the impossibility with only one additional parameter for each objective. This work offers new insights into sequential, multi-objective agency and intertemporal choice, and has practical implications for the design of AI systems deployed to serve multiple generations of principals with varying time preference.

Denoising diffusion probabilistic models (DDPMs) (Ho et al. 2020) have shown impressive results on image and waveform generation in continuous state spaces. Here, we introduce Discrete Denoising Diffusion Probabilistic Models (D3PMs), diffusion-like generative models for discrete data that generalize the multinomial diffusion model of Hoogeboom et al. 2021, by going beyond corruption processes with uniform transition probabilities. This includes corruption with transition matrices that mimic Gaussian kernels in continuous space, matrices based on nearest neighbors in embedding space, and matrices that introduce absorbing states. The third allows us to draw a connection between diffusion models and autoregressive and mask-based generative models. We show that the choice of transition matrix is an important design decision that leads to improved results in image and text domains. We also introduce a new loss function that combines the variational lower bound with an auxiliary cross entropy loss. For text, this model class achieves strong results on character-level text generation while scaling to large vocabularies on LM1B. On the image dataset CIFAR-10, our models approach the sample quality and exceed the log-likelihood of the continuous-space DDPM model.

We study mean field portfolio games under Epstein-Zin preferences, which naturally encompass the classical time-additive power utility as a special case. In a general non-Markovian framework, we establish a uniqueness result by proving a one-to-one correspondence between Nash equilibria and the solutions to a class of BSDEs. A key ingredient in our approach is a necessary stochastic maximum principle tailored to Epstein-Zin utility and a nonlinear transformation. In the deterministic setting, we further derive an explicit closed-form solution for the equilibrium investment and consumption policies.

Characterizing non-Markovian quantum dynamics is currently hindered by the self-inconsistency and high computational complexity of existing quantum comb tomography (QCT) methods. In this work, we propose a self-consistent framework that unifies the quantum comb, instrument set, and initial states into a single geometric entity, termed as the Comb-Instrument-State (CIS) set. We demonstrate that the CIS set naturally resides on a product Stiefel manifold, allowing the tomography problem to be solved via efficient unconstrained Riemannian optimization while automatically preserving physical constraints. Numerical simulations confirm that our approach is computationally scalable and robust against gate definition errors, significantly outperforming conventional isometry-based QCT methods. Our work indicates the potential to efficiently learn quantum comb with fewer computational resources.

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

Recent advances in reinforcement learning (RL) have shown much promise across a variety of applications. However, issues such as scalability, explainability, and Markovian assumptions limit its applicability in certain domains. We observe that many of these shortcomings emanate from the simulator as opposed to the RL training algorithms themselves. As such, we propose a semantic proxy for simulation based on a temporal extension to annotated logic. In comparison with two high-fidelity simulators, we show up to three orders of magnitude speed-up while preserving the quality of policy learned. In addition, we show the ability to model and leverage non-Markovian dynamics and instantaneous actions while providing an explainable trace describing the outcomes of the agent actions.

We present a novel quasi-Monte Carlo mechanism to improve graph-based sampling, coined repelling random walks. By inducing correlations between the trajectories of an interacting ensemble such that their marginal transition probabilities are unmodified, we are able to explore the graph more efficiently, improving the concentration of statistical estimators whilst leaving them unbiased. The mechanism has a trivial drop-in implementation. We showcase the effectiveness of repelling random walks in a range of settings including estimation of graph kernels, the PageRank vector and graphlet concentrations. We provide detailed experimental evaluation and robust theoretical guarantees. To our knowledge, repelling random walks constitute the first rigorously studied quasi-Monte Carlo scheme correlating the directions of walkers on a graph, inviting new research in this exciting nascent domain.

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

Markov jump processes are continuous-time stochastic processes with a wide range of applications in both natural and social sciences. Despite their widespread use, inference in these models is highly non-trivial and typically proceeds via either Monte Carlo or expectation-maximization methods. In this work we introduce an alternative, variational inference algorithm for Markov jump processes which relies on neural ordinary differential equations, and is trainable via back-propagation. Our methodology learns neural, continuous-time representations of the observed data, that are used to approximate the initial distribution and time-dependent transition probability rates of the posterior Markov jump process. The time-independent rates of the prior process are in contrast trained akin to generative adversarial networks. We test our approach on synthetic data sampled from ground-truth Markov jump processes, experimental switching ion channel data and molecular dynamics simulations. Source code to reproduce our experiments is available online.

One technique to visualize the training of neural networks is to perform PCA on the parameters over the course of training and to project to the subspace spanned by the first few PCA components. In this paper we compare this technique to the PCA of a high dimensional random walk. We compute the eigenvalues and eigenvectors of the covariance of the trajectory and prove that in the long trajectory and high dimensional limit most of the variance is in the first few PCA components, and that the projection of the trajectory onto any subspace spanned by PCA components is a Lissajous curve. We generalize these results to a random walk with momentum and to an Ornstein-Uhlenbeck processes (i.e., a random walk in a quadratic potential) and show that in high dimensions the walk is not mean reverting, but will instead be trapped at a fixed distance from the minimum. We finally compare the distribution of PCA variances and the PCA projected training trajectories of a linear model trained on CIFAR-10 and ResNet-50-v2 trained on Imagenet and find that the distribution of PCA variances resembles a random walk with drift.

Conformal prediction is a widely used method to quantify the uncertainty of a classifier under the assumption of exchangeability (e.g., IID data). We generalize conformal prediction to the Hidden Markov Model (HMM) framework where the assumption of exchangeability is not valid. The key idea of the proposed method is to partition the non-exchangeable Markovian data from the HMM into exchangeable blocks by exploiting the de Finetti's Theorem for Markov Chains discovered by Diaconis and Freedman (1980). The permutations of the exchangeable blocks are viewed as randomizations of the observed Markovian data from the HMM. The proposed method provably retains all desirable theoretical guarantees offered by the classical conformal prediction framework in both exchangeable and Markovian settings. In particular, while the lack of exchangeability introduced by Markovian samples constitutes a violation of a crucial assumption for classical conformal prediction, the proposed method views it as an advantage that can be exploited to improve the performance further. Detailed numerical and empirical results that complement the theoretical conclusions are provided to illustrate the practical feasibility of the proposed method.

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

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.

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

We consider the problem of preference based reinforcement learning (PbRL), where, unlike traditional reinforcement learning, an agent receives feedback only in terms of a 1 bit (0/1) preference over a trajectory pair instead of absolute rewards for them. The success of the traditional RL framework crucially relies on the underlying agent-reward model, which, however, depends on how accurately a system designer can express an appropriate reward function and often a non-trivial task. The main novelty of our framework is the ability to learn from preference-based trajectory feedback that eliminates the need to hand-craft numeric reward models. This paper sets up a formal framework for the PbRL problem with non-markovian rewards, where the trajectory preferences are encoded by a generalized linear model of dimension d. Assuming the transition model is known, we then propose an algorithm with almost optimal regret guarantee of mathcal{O}left( SH d log (T / delta) T right). We further, extend the above algorithm to the case of unknown transition dynamics, and provide an algorithm with near optimal regret guarantee mathcal{O}((d + H^2 + |S|)dT +|mathcal{S||A|TH} ). To the best of our knowledge, our work is one of the first to give tight regret guarantees for preference based RL problems with trajectory preferences.

We explore the use of quantum generative adversarial networks QGANs for modeling eye movement velocity data. We assess whether the advanced computational capabilities of QGANs can enhance the modeling of complex stochastic distribution beyond the traditional mathematical models, particularly the Markov model. The findings indicate that while QGANs demonstrate potential in approximating complex distributions, the Markov model consistently outperforms in accurately replicating the real data distribution. This comparison underlines the challenges and avenues for refinement in time series data generation using quantum computing techniques. It emphasizes the need for further optimization of quantum models to better align with real-world data characteristics.

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

Stochastic gradient Markov Chain Monte Carlo (SGMCMC) is considered the gold standard for Bayesian inference in large-scale models, such as Bayesian neural networks. Since practitioners face speed versus accuracy tradeoffs in these models, variational inference (VI) is often the preferable option. Unfortunately, VI makes strong assumptions on both the factorization and functional form of the posterior. In this work, we propose a new non-parametric variational approximation that makes no assumptions about the approximate posterior's functional form and allows practitioners to specify the exact dependencies the algorithm should respect or break. The approach relies on a new Langevin-type algorithm that operates on a modified energy function, where parts of the latent variables are averaged over samples from earlier iterations of the Markov chain. This way, statistical dependencies can be broken in a controlled way, allowing the chain to mix faster. This scheme can be further modified in a "dropout" manner, leading to even more scalability. We test our scheme for ResNet-20 on CIFAR-10, SVHN, and FMNIST. In all cases, we find improvements in convergence speed and/or final accuracy compared to SG-MCMC and VI.

Recurrent neural networks (RNNs) provide a powerful approach in neuroscience to infer latent dynamics in neural populations and to generate hypotheses about the neural computations underlying behavior. However, past work has focused on relatively simple, input-driven, and largely deterministic behaviors - little is known about the mechanisms that would allow RNNs to generate the richer, spontaneous, and potentially stochastic behaviors observed in natural settings. Modeling with Hidden Markov Models (HMMs) has revealed a segmentation of natural behaviors into discrete latent states with stochastic transitions between them, a type of dynamics that may appear at odds with the continuous state spaces implemented by RNNs. Here we first show that RNNs can replicate HMM emission statistics and then reverse-engineer the trained networks to uncover the mechanisms they implement. In the absence of inputs, the activity of trained RNNs collapses towards a single fixed point. When driven by stochastic input, trajectories instead exhibit noise-sustained dynamics along closed orbits. Rotation along these orbits modulates the emission probabilities and is governed by transitions between regions of slow, noise-driven dynamics connected by fast, deterministic transitions. The trained RNNs develop highly structured connectivity, with a small set of "kick neurons" initiating transitions between these regions. This mechanism emerges during training as the network shifts into a regime of stochastic resonance, enabling it to perform probabilistic computations. Analyses across multiple HMM architectures - fully connected, cyclic, and linear-chain - reveal that this solution generalizes through the modular reuse of the same dynamical motif, suggesting a compositional principle by which RNNs can emulate complex discrete latent dynamics.

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.

Recent studies have demonstrated the strong empirical performance of diffusion models on discrete sequences across domains from natural language to biological sequence generation. For example, in the protein inverse folding task, conditional diffusion models have achieved impressive results in generating natural-like sequences that fold back into the original structure. However, practical design tasks often require not only modeling a conditional distribution but also optimizing specific task objectives. For instance, we may prefer protein sequences with high stability. To address this, we consider the scenario where we have pre-trained discrete diffusion models that can generate natural-like sequences, as well as reward models that map sequences to task objectives. We then formulate the reward maximization problem within discrete diffusion models, analogous to reinforcement learning (RL), while minimizing the KL divergence against pretrained diffusion models to preserve naturalness. To solve this RL problem, we propose a novel algorithm, DRAKES, that enables direct backpropagation of rewards through entire trajectories generated by diffusion models, by making the originally non-differentiable trajectories differentiable using the Gumbel-Softmax trick. Our theoretical analysis indicates that our approach can generate sequences that are both natural-like and yield high rewards. While similar tasks have been recently explored in diffusion models for continuous domains, our work addresses unique algorithmic and theoretical challenges specific to discrete diffusion models, which arise from their foundation in continuous-time Markov chains rather than Brownian motion. Finally, we demonstrate the effectiveness of DRAKES in generating DNA and protein sequences that optimize enhancer activity and protein stability, respectively, important tasks for gene therapies and protein-based therapeutics.

In recent years, machine learning models like DALL-E, Craiyon, and Stable Diffusion have gained significant attention for their ability to generate high-resolution images from concise descriptions. Concurrently, quantum computing is showing promising advances, especially with quantum machine learning which capitalizes on quantum mechanics to meet the increasing computational requirements of traditional machine learning algorithms. This paper explores the integration of quantum machine learning and variational quantum circuits to augment the efficacy of diffusion-based image generation models. Specifically, we address two challenges of classical diffusion models: their low sampling speed and the extensive parameter requirements. We introduce two quantum diffusion models and benchmark their capabilities against their classical counterparts using MNIST digits, Fashion MNIST, and CIFAR-10. Our models surpass the classical models with similar parameter counts in terms of performance metrics FID, SSIM, and PSNR. Moreover, we introduce a consistency model unitary single sampling architecture that combines the diffusion procedure into a single step, enabling a fast one-step image generation.

This paper introduces the Quantum Generative Diffusion Model (QGDM), a fully quantum-mechanical model for generating quantum state ensembles, inspired by Denoising Diffusion Probabilistic Models. QGDM features a diffusion process that introduces timestep-dependent noise into quantum states, paired with a denoising mechanism trained to reverse this contamination. This model efficiently evolves a completely mixed state into a target quantum state post-training. Our comparative analysis with Quantum Generative Adversarial Networks demonstrates QGDM's superiority, with fidelity metrics exceeding 0.99 in numerical simulations involving up to 4 qubits. Additionally, we present a Resource-Efficient version of QGDM (RE-QGDM), which minimizes the need for auxiliary qubits while maintaining impressive generative capabilities for tasks involving up to 8 qubits. These results showcase the proposed models' potential for tackling challenging quantum generation problems.

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.

Autoregressive (AR) models, common in sequence generation, are limited in many biological tasks such as de novo peptide sequencing and protein modeling by their unidirectional nature, failing to capture crucial global bidirectional token dependencies. Non-Autoregressive (NAR) models offer holistic, bidirectional representations but face challenges with generative coherence and scalability. To transcend this, we propose a hybrid framework enhancing AR generation by dynamically integrating rich contextual information from non-autoregressive mechanisms. Our approach couples a shared input encoder with two decoders: a non-autoregressive one learning latent bidirectional biological features, and an AR decoder synthesizing the biological sequence by leveraging these bidirectional features. A novel cross-decoder attention module enables the AR decoder to iteratively query and integrate these bidirectional features, enriching its predictions. This synergy is cultivated via a tailored training strategy with importance annealing for balanced objectives and cross-decoder gradient blocking for stable, focused learning. Evaluations on a demanding nine-species benchmark of de novo peptide sequencing show that our model substantially surpasses AR and NAR baselines. It uniquely harmonizes AR stability with NAR contextual awareness, delivering robust, superior performance on diverse downstream data. This research advances biological sequence modeling techniques and contributes a novel architectural paradigm for augmenting AR models with enhanced bidirectional understanding for complex sequence generation. Code is available at https://github.com/BEAM-Labs/denovo.

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.

In this work, we propose KeRNS: an algorithm for episodic reinforcement learning in non-stationary Markov Decision Processes (MDPs) whose state-action set is endowed with a metric. Using a non-parametric model of the MDP built with time-dependent kernels, we prove a regret bound that scales with the covering dimension of the state-action space and the total variation of the MDP with time, which quantifies its level of non-stationarity. Our method generalizes previous approaches based on sliding windows and exponential discounting used to handle changing environments. We further propose a practical implementation of KeRNS, we analyze its regret and validate it experimentally.

We propose a quantum version of a generative diffusion model. In this algorithm, artificial neural networks are replaced with parameterized quantum circuits, in order to directly generate quantum states. We present both a full quantum and a latent quantum version of the algorithm; we also present a conditioned version of these models. The models' performances have been evaluated using quantitative metrics complemented by qualitative assessments. An implementation of a simplified version of the algorithm has been executed on real NISQ quantum hardware.

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.

Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule. Each step in multi-step retrosynthesis planning requires accurate prediction of possible precursor molecules given the target molecule and confidence estimates to guide heuristic search algorithms. We model single-step retrosynthesis planning as a distribution learning problem in a discrete state space. First, we introduce the Markov Bridge Model, a generative framework aimed to approximate the dependency between two intractable discrete distributions accessible via a finite sample of coupled data points. Our framework is based on the concept of a Markov bridge, a Markov process pinned at its endpoints. Unlike diffusion-based methods, our Markov Bridge Model does not need a tractable noise distribution as a sampling proxy and directly operates on the input product molecules as samples from the intractable prior distribution. We then address the retrosynthesis planning problem with our novel framework and introduce RetroBridge, a template-free retrosynthesis modeling approach that achieves state-of-the-art results on standard evaluation benchmarks.

Many natural dynamic processes -- such as in vivo cellular differentiation or disease progression -- can only be observed through the lens of static sample snapshots. While challenging, reconstructing their temporal evolution to decipher underlying dynamic properties is of major interest to scientific research. Existing approaches enable data transport along a temporal axis but are poorly scalable in high dimension and require restrictive assumptions to be met. To address these issues, we propose \textbf{Multi-Marginal temporal Schr\"odinger Bridge Matching} (MMtSBM) for video generation from unpaired data, extending the theoretical guarantees and empirical efficiency of Diffusion Schr\"odinger Bridge Matching (arXiv:archive/2303.16852) by deriving the Iterative Markovian Fitting algorithm to multiple marginals in a novel factorized fashion. Experiments show that MMtSBM retains theoretical properties on toy examples, achieves state-of-the-art performance on real world datasets such as transcriptomic trajectory inference in 100 dimensions, and for the first time recovers couplings and dynamics in very high dimensional image settings. Our work establishes multi-marginal Schr\"odinger bridges as a practical and principled approach for recovering hidden dynamics from static data.

Diffusion model-based approaches have shown promise in data-driven planning, but there are no safety guarantees, thus making it hard to be applied for safety-critical applications. To address these challenges, we propose a new method, called SafeDiffuser, to ensure diffusion probabilistic models satisfy specifications by using a class of control barrier functions. The key idea of our approach is to embed the proposed finite-time diffusion invariance into the denoising diffusion procedure, which enables trustworthy diffusion data generation. Moreover, we demonstrate that our finite-time diffusion invariance method through generative models not only maintains generalization performance but also creates robustness in safe data generation. We test our method on a series of safe planning tasks, including maze path generation, legged robot locomotion, and 3D space manipulation, with results showing the advantages of robustness and guarantees over vanilla diffusion models.

Masked Diffusion Models (MDMs) offer flexible, non-autoregressive generation, but this freedom introduces a challenge: final output quality is highly sensitive to the decoding order. We are the first to formalize this issue, attributing the variability in output quality to the cumulative predictive uncertainty along a generative path. To quantify this uncertainty, we introduce Denoising Entropy, a computable metric that serves as an internal signal for evaluating generative process. Leveraging this metric, we propose two algorithms designed to optimize the decoding path: a post-hoc selection method and a real-time guidance strategy. Experiments demonstrate that our entropy-guided methods significantly improve generation quality, consistently boosting accuracy on challenging reasoning, planning, and code benchmarks. Our work establishes Denoising Entropy as a principled tool for understanding and controlling generation, effectively turning the uncertainty in MDMs from a liability into a key advantage for discovering high-quality solutions.

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.

Probabilistic human motion prediction aims to forecast multiple possible future movements from past observations. While current approaches report high diversity and realism, they often generate motions with undetected limb stretching and jitter. To address this, we introduce SkeletonDiffusion, a latent diffusion model that embeds an explicit inductive bias on the human body within its architecture and training. Our model is trained with a novel nonisotropic Gaussian diffusion formulation that aligns with the natural kinematic structure of the human skeleton. Results show that our approach outperforms conventional isotropic alternatives, consistently generating realistic predictions while avoiding artifacts such as limb distortion. Additionally, we identify a limitation in commonly used diversity metrics, which may inadvertently favor models that produce inconsistent limb lengths within the same sequence. SkeletonDiffusion sets a new benchmark on real-world datasets, outperforming various baselines across multiple evaluation metrics. Visit our project page at https://ceveloper.github.io/publications/skeletondiffusion/ .

Diffusion models are a family of generative models that yield record-breaking performance in tasks such as image synthesis, video generation, and molecule design. Despite their capabilities, their efficiency, especially in the reverse denoising process, remains a challenge due to slow convergence rates and high computational costs. In this work, we introduce an approach that leverages continuous dynamical systems to design a novel denoising network for diffusion models that is more parameter-efficient, exhibits faster convergence, and demonstrates increased noise robustness. Experimenting with denoising probabilistic diffusion models, our framework operates with approximately a quarter of the parameters and 30% of the Floating Point Operations (FLOPs) compared to standard U-Nets in Denoising Diffusion Probabilistic Models (DDPMs). Furthermore, our model is up to 70% faster in inference than the baseline models when measured in equal conditions while converging to better quality solutions.

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

Autoregressive decoding is the only part of sequence-to-sequence models that prevents them from massive parallelization at inference time. Non-autoregressive models enable the decoder to generate all output symbols independently in parallel. We present a novel non-autoregressive architecture based on connectionist temporal classification and evaluate it on the task of neural machine translation. Unlike other non-autoregressive methods which operate in several steps, our model can be trained end-to-end. We conduct experiments on the WMT English-Romanian and English-German datasets. Our models achieve a significant speedup over the autoregressive models, keeping the translation quality comparable to other non-autoregressive models.

Recent advances in masked diffusion models (MDMs) have established them as powerful non-autoregressive alternatives for sequence generation. Nevertheless, our preliminary experiments reveal that the generation quality of MDMs is still highly sensitive to the choice of decoding strategy. In particular, widely adopted uncertainty-based samplers suffer from two key limitations: a lack of global trajectory control and a pronounced bias toward trivial tokens in the early stages of decoding. These shortcomings restrict the full potential of MDMs. In this work, we introduce Position-Aware Confidence-Calibrated Sampling (PC-Sampler), a novel decoding strategy that unifies global trajectory planning with content-aware informativeness maximization. PC-Sampler incorporates a position-aware weighting mechanism to regulate the decoding path and a calibrated confidence score to suppress the premature selection of trivial tokens. Extensive experiments on three advanced MDMs across seven challenging benchmarks-including logical reasoning and planning tasks-demonstrate that PC-Sampler consistently outperforms existing MDM decoding strategies by more than 10% on average, significantly narrowing the performance gap with state-of-the-art autoregressive models. All codes are available at https://github.com/NEUIR/PC-Sampler.

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.

Molecular dynamics (MD) simulation is a widely used technique to simulate molecular systems, most commonly at the all-atom resolution where equations of motion are integrated with timesteps on the order of femtoseconds (1fs=10^{-15}s). MD is often used to compute equilibrium properties, which requires sampling from an equilibrium distribution such as the Boltzmann distribution. However, many important processes, such as binding and folding, occur over timescales of milliseconds or beyond, and cannot be efficiently sampled with conventional MD. Furthermore, new MD simulations need to be performed for each molecular system studied. We present Timewarp, an enhanced sampling method which uses a normalising flow as a proposal distribution in a Markov chain Monte Carlo method targeting the Boltzmann distribution. The flow is trained offline on MD trajectories and learns to make large steps in time, simulating the molecular dynamics of 10^{5} - 10^{6}:fs. Crucially, Timewarp is transferable between molecular systems: once trained, we show that it generalises to unseen small peptides (2-4 amino acids) at all-atom resolution, exploring their metastable states and providing wall-clock acceleration of sampling compared to standard MD. Our method constitutes an important step towards general, transferable algorithms for accelerating MD.

Can evolving networks be inferred and modeled without directly observing their nodes and edges? In many applications, the edges of a dynamic network might not be observed, but one can observe the dynamics of stochastic cascading processes (e.g., information diffusion, virus propagation) occurring over the unobserved network. While there have been efforts to infer networks based on such data, providing a generative probabilistic model that is able to identify the underlying time-varying network remains an open question. Here we consider the problem of inferring generative dynamic network models based on network cascade diffusion data. We propose a novel framework for providing a non-parametric dynamic network model--based on a mixture of coupled hierarchical Dirichlet processes-- based on data capturing cascade node infection times. Our approach allows us to infer the evolving community structure in networks and to obtain an explicit predictive distribution over the edges of the underlying network--including those that were not involved in transmission of any cascade, or are likely to appear in the future. We show the effectiveness of our approach using extensive experiments on synthetic as well as real-world networks.

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

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.

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.

Finite symmetric groups S_n are essential in fields such as combinatorics, physics, and chemistry. However, learning a probability distribution over S_n poses significant challenges due to its intractable size and discrete nature. In this paper, we introduce SymmetricDiffusers, a novel discrete diffusion model that simplifies the task of learning a complicated distribution over S_n by decomposing it into learning simpler transitions of the reverse diffusion using deep neural networks. We identify the riffle shuffle as an effective forward transition and provide empirical guidelines for selecting the diffusion length based on the theory of random walks on finite groups. Additionally, we propose a generalized Plackett-Luce (PL) distribution for the reverse transition, which is provably more expressive than the PL distribution. We further introduce a theoretically grounded "denoising schedule" to improve sampling and learning efficiency. Extensive experiments show that our model achieves state-of-the-art or comparable performances on solving tasks including sorting 4-digit MNIST images, jigsaw puzzles, and traveling salesman problems. Our code is released at https://github.com/DSL-Lab/SymmetricDiffusers.

Magnetic resonance imaging (MRI) is a common and life-saving medical imaging technique. However, acquiring high signal-to-noise ratio MRI scans requires long scan times, resulting in increased costs and patient discomfort, and decreased throughput. Thus, there is great interest in denoising MRI scans, especially for the subtype of diffusion MRI scans that are severely SNR-limited. While most prior MRI denoising methods are supervised in nature, acquiring supervised training datasets for the multitude of anatomies, MRI scanners, and scan parameters proves impractical. Here, we propose Denoising Diffusion Models for Denoising Diffusion MRI (DDM^2), a self-supervised denoising method for MRI denoising using diffusion denoising generative models. Our three-stage framework integrates statistic-based denoising theory into diffusion models and performs denoising through conditional generation. During inference, we represent input noisy measurements as a sample from an intermediate posterior distribution within the diffusion Markov chain. We conduct experiments on 4 real-world in-vivo diffusion MRI datasets and show that our DDM^2 demonstrates superior denoising performances ascertained with clinically-relevant visual qualitative and quantitative metrics.

Diffusion models based on permutation-equivariant networks can learn permutation-invariant distributions for graph data. However, in comparison to their non-invariant counterparts, we have found that these invariant models encounter greater learning challenges since 1) their effective target distributions exhibit more modes; 2) their optimal one-step denoising scores are the score functions of Gaussian mixtures with more components. Motivated by this analysis, we propose a non-invariant diffusion model, called SwinGNN, which employs an efficient edge-to-edge 2-WL message passing network and utilizes shifted window based self-attention inspired by SwinTransformers. Further, through systematic ablations, we identify several critical training and sampling techniques that significantly improve the sample quality of graph generation. At last, we introduce a simple post-processing trick, i.e., randomly permuting the generated graphs, which provably converts any graph generative model to a permutation-invariant one. Extensive experiments on synthetic and real-world protein and molecule datasets show that our SwinGNN achieves state-of-the-art performances. Our code is released at https://github.com/qiyan98/SwinGNN.

Auto-bidding plays a crucial role in facilitating online advertising by automatically providing bids for advertisers. Reinforcement learning (RL) has gained popularity for auto-bidding. However, most current RL auto-bidding methods are modeled through the Markovian Decision Process (MDP), which assumes the Markovian state transition. This assumption restricts the ability to perform in long horizon scenarios and makes the model unstable when dealing with highly random online advertising environments. To tackle this issue, this paper introduces AI-Generated Bidding (AIGB), a novel paradigm for auto-bidding through generative modeling. In this paradigm, we propose DiffBid, a conditional diffusion modeling approach for bid generation. DiffBid directly models the correlation between the return and the entire trajectory, effectively avoiding error propagation across time steps in long horizons. Additionally, DiffBid offers a versatile approach for generating trajectories that maximize given targets while adhering to specific constraints. Extensive experiments conducted on the real-world dataset and online A/B test on Alibaba advertising platform demonstrate the effectiveness of DiffBid, achieving 2.81% increase in GMV and 3.36% increase in ROI.

Conventional diffusion models typically relies on a fixed forward process, which implicitly defines complex marginal distributions over latent variables. This can often complicate the reverse process' task in learning generative trajectories, and results in costly inference for diffusion models. To address these limitations, we introduce Neural Flow Diffusion Models (NFDM), a novel framework that enhances diffusion models by supporting a broader range of forward processes beyond the fixed linear Gaussian. We also propose a novel parameterization technique for learning the forward process. Our framework provides an end-to-end, simulation-free optimization objective, effectively minimizing a variational upper bound on the negative log-likelihood. Experimental results demonstrate NFDM's strong performance, evidenced by state-of-the-art likelihood estimation. Furthermore, we investigate NFDM's capacity for learning generative dynamics with specific characteristics, such as deterministic straight lines trajectories. This exploration underscores NFDM's versatility and its potential for a wide range of applications.

The theory of open quantum systems lays the foundations for a substantial part of modern research in quantum science and engineering. Rooted in the dimensionality of their extended Hilbert spaces, the high computational complexity of simulating open quantum systems calls for the development of strategies to approximate their dynamics. In this paper, we present an approach for tackling open quantum system dynamics. Using an exact probabilistic formulation of quantum physics based on positive operator-valued measure (POVM), we compactly represent quantum states with autoregressive transformer neural networks; such networks bring significant algorithmic flexibility due to efficient exact sampling and tractable density. We further introduce the concept of String States to partially restore the symmetry of the autoregressive transformer neural network and improve the description of local correlations. Efficient algorithms have been developed to simulate the dynamics of the Liouvillian superoperator using a forward-backward trapezoid method and find the steady state via a variational formulation. Our approach is benchmarked on prototypical one and two-dimensional systems, finding results which closely track the exact solution and achieve higher accuracy than alternative approaches based on using Markov chain Monte Carlo to sample restricted Boltzmann machines. Our work provides general methods for understanding quantum dynamics in various contexts, as well as techniques for solving high-dimensional probabilistic differential equations in classical setups.

Diffusion models have become the dominant approach for visual generation. They are trained by denoising a Markovian process that gradually adds noise to the input. We argue that the Markovian property limits the models ability to fully utilize the generation trajectory, leading to inefficiencies during training and inference. In this paper, we propose DART, a transformer-based model that unifies autoregressive (AR) and diffusion within a non-Markovian framework. DART iteratively denoises image patches spatially and spectrally using an AR model with the same architecture as standard language models. DART does not rely on image quantization, enabling more effective image modeling while maintaining flexibility. Furthermore, DART seamlessly trains with both text and image data in a unified model. Our approach demonstrates competitive performance on class-conditioned and text-to-image generation tasks, offering a scalable, efficient alternative to traditional diffusion models. Through this unified framework, DART sets a new benchmark for scalable, high-quality image synthesis.

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.

Background: Deep learning models are typically trained using stochastic gradient descent or one of its variants. These methods update the weights using their gradient, estimated from a small fraction of the training data. It has been observed that when using large batch sizes there is a persistent degradation in generalization performance - known as the "generalization gap" phenomena. Identifying the origin of this gap and closing it had remained an open problem. Contributions: We examine the initial high learning rate training phase. We find that the weight distance from its initialization grows logarithmically with the number of weight updates. We therefore propose a "random walk on random landscape" statistical model which is known to exhibit similar "ultra-slow" diffusion behavior. Following this hypothesis we conducted experiments to show empirically that the "generalization gap" stems from the relatively small number of updates rather than the batch size, and can be completely eliminated by adapting the training regime used. We further investigate different techniques to train models in the large-batch regime and present a novel algorithm named "Ghost Batch Normalization" which enables significant decrease in the generalization gap without increasing the number of updates. To validate our findings we conduct several additional experiments on MNIST, CIFAR-10, CIFAR-100 and ImageNet. Finally, we reassess common practices and beliefs concerning training of deep models and suggest they may not be optimal to achieve good generalization.

This work presents self-rewarding sequential Monte Carlo (SMC), an inference-time scaling algorithm enabling effective sampling of masked diffusion language models (MDLMs). Our algorithm stems from the observation that most existing MDLMs rely on a confidence-based sampling strategy, where only tokens with the highest prediction confidence are preserved at each step. This restricts the generation to a noise-sensitive, greedy decoding paradigm, resulting in an inevitable collapse in the diversity of possible paths. We address this problem by launching multiple interacting diffusion processes in parallel, referred to as particles, for trajectory exploration. Importantly, we introduce the trajectory-level confidence as a self-rewarding signal for assigning particle importance weights. During sampling, particles are iteratively weighted and resampled to systematically steer generation towards globally confident, high-quality samples. Our self-rewarding SMC is verified on various masked diffusion language models and benchmarks, achieving significant improvement without extra training or reward guidance, while effectively converting parallel inference capacity into improved sampling quality. Our code is available at https://github.com/Algolzw/self-rewarding-smc.

We generalise the problem of reward modelling (RM) for reinforcement learning (RL) to handle non-Markovian rewards. Existing work assumes that human evaluators observe each step in a trajectory independently when providing feedback on agent behaviour. In this work, we remove this assumption, extending RM to capture temporal dependencies in human assessment of trajectories. We show how RM can be approached as a multiple instance learning (MIL) problem, where trajectories are treated as bags with return labels, and steps within the trajectories are instances with unseen reward labels. We go on to develop new MIL models that are able to capture the time dependencies in labelled trajectories. We demonstrate on a range of RL tasks that our novel MIL models can reconstruct reward functions to a high level of accuracy, and can be used to train high-performing agent policies.

Denoising diffusion bridge models (DDBMs) are a powerful variant of diffusion models for interpolating between two arbitrary paired distributions given as endpoints. Despite their promising performance in tasks like image translation, DDBMs require a computationally intensive sampling process that involves the simulation of a (stochastic) differential equation through hundreds of network evaluations. In this work, we take the first step in fast sampling of DDBMs without extra training, motivated by the well-established recipes in diffusion models. We generalize DDBMs via a class of non-Markovian diffusion bridges defined on the discretized timesteps concerning sampling, which share the same marginal distributions and training objectives, give rise to generative processes ranging from stochastic to deterministic, and result in diffusion bridge implicit models (DBIMs). DBIMs are not only up to 25times faster than the vanilla sampler of DDBMs but also induce a novel, simple, and insightful form of ordinary differential equation (ODE) which inspires high-order numerical solvers. Moreover, DBIMs maintain the generation diversity in a distinguished way, by using a booting noise in the initial sampling step, which enables faithful encoding, reconstruction, and semantic interpolation in image translation tasks. Code is available at https://github.com/thu-ml/DiffusionBridge.

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.

Physics is based on probabilities as fundamental entities of a mathematical description. Expectation values of observables are computed according to the classical statistical rule. The overall probability distribution for one world covers all times. The quantum formalism arises once one focuses on the evolution of the time-local probabilistic information. Wave functions or the density matrix allow the formulation of a general linear evolution law for classical statistics. The quantum formalism for classical statistics is a powerful tool which allows us to implement for generalized Ising models the momentum observable with the associated Fourier representation. The association of operators to observables permits the computation of expectation values in terms of the density matrix by the usual quantum rule. We show that probabilistic cellular automata are quantum systems in a formulation with discrete time steps and real wave functions. With a complex structure the evolution operator for automata can be expressed in terms of a Hamiltonian involving fermionic creation and annihilation operators. The time-local probabilistic information amounts to a subsystem of the overall probabilistic system which is correlated with its environment consisting of the past and future. Such subsystems typically involve probabilistic observables for which only a probability distribution for their possible measurement values is available. Incomplete statistics does not permit to compute classical correlation functions for arbitrary subsystem-observables. Bell's inequalities are not generally applicable.

Nearly all real world tasks are inherently partially observable, necessitating the use of memory in Reinforcement Learning (RL). Most model-free approaches summarize the trajectory into a latent Markov state using memory models borrowed from Supervised Learning (SL), even though RL tends to exhibit different training and efficiency characteristics. Addressing this discrepancy, we introduce Fast and Forgetful Memory, an algorithm-agnostic memory model designed specifically for RL. Our approach constrains the model search space via strong structural priors inspired by computational psychology. It is a drop-in replacement for recurrent neural networks (RNNs) in recurrent RL algorithms, achieving greater reward than RNNs across various recurrent benchmarks and algorithms without changing any hyperparameters. Moreover, Fast and Forgetful Memory exhibits training speeds two orders of magnitude faster than RNNs, attributed to its logarithmic time and linear space complexity. Our implementation is available at https://github.com/proroklab/ffm.

Recent advances in diffusion models have shown remarkable potential in the conditional generation of novel molecules. These models can be guided in two ways: (i) explicitly, through additional features representing the condition, or (ii) implicitly, using a property predictor. However, training property predictors or conditional diffusion models requires an abundance of labeled data and is inherently challenging in real-world applications. We propose a novel approach that attenuates the limitations of acquiring large labeled datasets by leveraging domain knowledge from quantum chemistry as a non-differentiable oracle to guide an unconditional diffusion model. Instead of relying on neural networks, the oracle provides accurate guidance in the form of estimated gradients, allowing the diffusion process to sample from a conditional distribution specified by quantum chemistry. We show that this results in more precise conditional generation of novel and stable molecular structures. Our experiments demonstrate that our method: (1) significantly reduces atomic forces, enhancing the validity of generated molecules when used for stability optimization; (2) is compatible with both explicit and implicit guidance in diffusion models, enabling joint optimization of molecular properties and stability; and (3) generalizes effectively to molecular optimization tasks beyond stability optimization.

We propose a simple and novel method for generating 3D human motion from complex natural language sentences, which describe different velocity, direction and composition of all kinds of actions. Different from existing methods that use classical generative architecture, we apply the Denoising Diffusion Probabilistic Model to this task, synthesizing diverse motion results under the guidance of texts. The diffusion model converts white noise into structured 3D motion by a Markov process with a series of denoising steps and is efficiently trained by optimizing a variational lower bound. To achieve the goal of text-conditioned image synthesis, we use the classifier-free guidance strategy to fuse text embedding into the model during training. Our experiments demonstrate that our model achieves competitive results on HumanML3D test set quantitatively and can generate more visually natural and diverse examples. We also show with experiments that our model is capable of zero-shot generation of motions for unseen text guidance.

Diffusion models have garnered considerable interest in the field of text generation. Several studies have explored text diffusion models with different structures and applied them to various tasks, including named entity recognition and summarization. However, there exists a notable disparity between the "easy-first" text generation process of current diffusion models and the "keyword-first" natural text generation process of humans, which has received limited attention. To bridge this gap, we propose InfoDiffusion, a non-autoregressive text diffusion model. Our approach introduces a "keyinfo-first" generation strategy and incorporates a noise schedule based on the amount of text information. In addition, InfoDiffusion combines self-conditioning with a newly proposed partially noising model structure. Experimental results show that InfoDiffusion outperforms the baseline model in terms of generation quality and diversity, as well as exhibiting higher sampling efficiency.

The gradual nature of a diffusion process that synthesizes samples in small increments constitutes a key ingredient of Denoising Diffusion Probabilistic Models (DDPM), which have presented unprecedented quality in image synthesis and been recently explored in the motion domain. In this work, we propose to adapt the gradual diffusion concept (operating along a diffusion time-axis) into the temporal-axis of the motion sequence. Our key idea is to extend the DDPM framework to support temporally varying denoising, thereby entangling the two axes. Using our special formulation, we iteratively denoise a motion buffer that contains a set of increasingly-noised poses, which auto-regressively produces an arbitrarily long stream of frames. With a stationary diffusion time-axis, in each diffusion step we increment only the temporal-axis of the motion such that the framework produces a new, clean frame which is removed from the beginning of the buffer, followed by a newly drawn noise vector that is appended to it. This new mechanism paves the way towards a new framework for long-term motion synthesis with applications to character animation and other domains.

Simulating trajectories of multi-particle systems on complex energy landscapes is a central task in molecular dynamics (MD) and drug discovery, but remains challenging at scale due to computationally expensive and long simulations. Previous approaches leverage techniques such as flow or Schrödinger bridge matching to implicitly learn joint trajectories through data snapshots. However, many systems, including biomolecular systems and heterogeneous cell populations, undergo dynamic interactions that evolve over their trajectory and cannot be captured through static snapshots. To close this gap, we introduce Entangled Schrödinger Bridge Matching (EntangledSBM), a framework that learns the first- and second-order stochastic dynamics of interacting, multi-particle systems where the direction and magnitude of each particle's path depend dynamically on the paths of the other particles. We define the Entangled Schrödinger Bridge (EntangledSB) problem as solving a coupled system of bias forces that entangle particle velocities. We show that our framework accurately simulates heterogeneous cell populations under perturbations and rare transitions in high-dimensional biomolecular systems.

The purpose of this study is to present and compare three denoising diffusion probabilistic models (DDPMs) that generate 3D T_1-weighted MRI human brain images. Three DDPMs were trained using 80,675 image volumes from 42,406 subjects spanning 38 publicly available brain MRI datasets. These images had approximately 1 mm isotropic resolution and were manually inspected by three human experts to exclude those with poor quality, field-of-view issues, and excessive pathology. The images were minimally preprocessed to preserve the visual variability of the data. Furthermore, to enable the DDPMs to produce images with natural orientation variations and inhomogeneity, the images were neither registered to a common coordinate system nor bias field corrected. Evaluations included segmentation, Frechet Inception Distance (FID), and qualitative inspection. Regarding results, all three DDPMs generated coherent MR brain volumes. The velocity and flow prediction models achieved lower FIDs than the sample prediction model. However, all three models had higher FIDs compared to real images across multiple cohorts. In a permutation experiment, the generated brain regional volume distributions differed statistically from real data. However, the velocity and flow prediction models had fewer statistically different volume distributions in the thalamus and putamen. In conclusion this work presents and releases the first 3D non-latent diffusion model for brain data without skullstripping or registration. Despite the negative results in statistical testing, the presented DDPMs are capable of generating high-resolution 3D T_1-weighted brain images. All model weights and corresponding inference code are publicly available at https://github.com/piksl-research/medforj .

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

We study the problem of optimally projecting the transition matrix of a finite ergodic multivariate Markov chain onto a lower-dimensional state space. Specifically, we seek to construct a projected Markov chain that optimizes various information-theoretic criteria under cardinality constraints. These criteria include entropy rate, information-theoretic distance to factorizability, independence, and stationarity. We formulate these tasks as best subset selection problems over multivariate Markov chains and leverage the submodular (or supermodular) structure of the objective functions to develop efficient greedy-based algorithms with theoretical guarantees. We extend our analysis to k-submodular settings and introduce a generalized version of the distorted greedy algorithm, which may be of independent interest. Finally, we illustrate the theory and algorithms through extensive numerical experiments with publicly available code on multivariate Markov chains associated with the Bernoulli-Laplace and Curie-Weiss model.

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

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

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

The emergent collective motion of active agents - in particular pedestrians - at a three-way intersection is studied by Langevin simulations of cognitive intelligent active Brownian particles (iABPs) with directed visual perception and self-steering avoidance. Depending on the maneuverability Omega, the goal fixation K, and the vision angle psi, different types of pedestrian motion emerge. At intermediate relative maneuverability Delta = Omega/K and large psi, pedestrians have noisy trajectories due to multiple scattering events as they encounter other pedestrians in their field of view. For psi = pi and large relative maneuverability Delta, an effectively jammed state is found, which belongs to the percolation universality class. For small psi, agents exhibit localised clustering and flocking, while for intermediate psi self-organized rotational flows can emerge. The analysis of mean squared displacement and velocity auto-correlation of the agents reveals that the motion is well described by fractional Brownian Motion with positively correlated noise. Finally, despite the rich variety of collective behaviour, the fundamental flow diagram for the three-way-crossing setup shows a universal curve for the different vision angles. Our research provides valuable insights into the importance of vision angle and self-steering avoidance on pedestrian dynamics in semi-dense crowds.

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

The Schr\"odinger Bridge (SB) problem offers a powerful framework for combining optimal transport and diffusion models. A promising recent approach to solve the SB problem is the Iterative Markovian Fitting (IMF) procedure, which alternates between Markovian and reciprocal projections of continuous-time stochastic processes. However, the model built by the IMF procedure has a long inference time due to using many steps of numerical solvers for stochastic differential equations. To address this limitation, we propose a novel Discrete-time IMF (D-IMF) procedure in which learning of stochastic processes is replaced by learning just a few transition probabilities in discrete time. Its great advantage is that in practice it can be naturally implemented using the Denoising Diffusion GAN (DD-GAN), an already well-established adversarial generative modeling technique. We show that our D-IMF procedure can provide the same quality of unpaired domain translation as the IMF, using only several generation steps instead of hundreds. We provide the code at https://github.com/Daniil-Selikhanovych/ASBM.

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.

Practitioners frequently aim to infer an unobserved population trajectory using sample snapshots at multiple time points. For instance, in single-cell sequencing, scientists would like to learn how gene expression evolves over time. But sequencing any cell destroys that cell. So we cannot access any cell's full trajectory, but we can access snapshot samples from many cells. Stochastic differential equations are commonly used to analyze systems with full individual-trajectory access; since here we have only sample snapshots, these methods are inapplicable. The deep learning community has recently explored using Schr\"odinger bridges (SBs) and their extensions to estimate these dynamics. However, these methods either (1) interpolate between just two time points or (2) require a single fixed reference dynamic within the SB, which is often just set to be Brownian motion. But learning piecewise from adjacent time points can fail to capture long-term dependencies. And practitioners are typically able to specify a model class for the reference dynamic but not the exact values of the parameters within it. So we propose a new method that (1) learns the unobserved trajectories from sample snapshots across multiple time points and (2) requires specification only of a class of reference dynamics, not a single fixed one. In particular, we suggest an iterative projection method inspired by Schr\"odinger bridges; we alternate between learning a piecewise SB on the unobserved trajectories and using the learned SB to refine our best guess for the dynamics within the reference class. We demonstrate the advantages of our method via a well-known simulated parametric model from ecology, simulated and real data from systems biology, and real motion-capture data.

We consider the problem of decentralized multi-agent reinforcement learning in Markov games. A fundamental question is whether there exist algorithms that, when adopted by all agents and run independently in a decentralized fashion, lead to no-regret for each player, analogous to celebrated convergence results in normal-form games. While recent work has shown that such algorithms exist for restricted settings (notably, when regret is defined with respect to deviations to Markovian policies), the question of whether independent no-regret learning can be achieved in the standard Markov game framework was open. We provide a decisive negative resolution this problem, both from a computational and statistical perspective. We show that: - Under the widely-believed assumption that PPAD-hard problems cannot be solved in polynomial time, there is no polynomial-time algorithm that attains no-regret in general-sum Markov games when executed independently by all players, even when the game is known to the algorithm designer and the number of players is a small constant. - When the game is unknown, no algorithm, regardless of computational efficiency, can achieve no-regret without observing a number of episodes that is exponential in the number of players. Perhaps surprisingly, our lower bounds hold even for seemingly easier setting in which all agents are controlled by a a centralized algorithm. They are proven via lower bounds for a simpler problem we refer to as SparseCCE, in which the goal is to compute a coarse correlated equilibrium that is sparse in the sense that it can be represented as a mixture of a small number of product policies. The crux of our approach is a novel application of aggregation techniques from online learning, whereby we show that any algorithm for the SparseCCE problem can be used to compute approximate Nash equilibria for non-zero sum normal-form games.

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

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.

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

Modeling and reproducing crowd behaviors are important in various domains including psychology, robotics, transport engineering and virtual environments. Conventional methods have focused on synthesizing momentary scenes, which have difficulty in replicating the continuous nature of real-world crowds. In this paper, we introduce a novel method for automatically generating continuous, realistic crowd trajectories with heterogeneous behaviors and interactions among individuals. We first design a crowd emitter model. To do this, we obtain spatial layouts from single input images, including a segmentation map, appearance map, population density map and population probability, prior to crowd generation. The emitter then continually places individuals on the timeline by assigning independent behavior characteristics such as agents' type, pace, and start/end positions using diffusion models. Next, our crowd simulator produces their long-term locomotions. To simulate diverse actions, it can augment their behaviors based on a Markov chain. As a result, our overall framework populates the scenes with heterogeneous crowd behaviors by alternating between the proposed emitter and simulator. Note that all the components in the proposed framework are user-controllable. Lastly, we propose a benchmark protocol to evaluate the realism and quality of the generated crowds in terms of the scene-level population dynamics and the individual-level trajectory accuracy. We demonstrate that our approach effectively models diverse crowd behavior patterns and generalizes well across different geographical environments. Code is publicly available at https://github.com/InhwanBae/CrowdES .

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

Diffusion probabilistic models (DPMs) are emerging powerful generative models. Despite their high-quality generation performance, DPMs still suffer from their slow sampling as they generally need hundreds or thousands of sequential function evaluations (steps) of large neural networks to draw a sample. Sampling from DPMs can be viewed alternatively as solving the corresponding diffusion ordinary differential equations (ODEs). In this work, we propose an exact formulation of the solution of diffusion ODEs. The formulation analytically computes the linear part of the solution, rather than leaving all terms to black-box ODE solvers as adopted in previous works. By applying change-of-variable, the solution can be equivalently simplified to an exponentially weighted integral of the neural network. Based on our formulation, we propose DPM-Solver, a fast dedicated high-order solver for diffusion ODEs with the convergence order guarantee. DPM-Solver is suitable for both discrete-time and continuous-time DPMs without any further training. Experimental results show that DPM-Solver can generate high-quality samples in only 10 to 20 function evaluations on various datasets. We achieve 4.70 FID in 10 function evaluations and 2.87 FID in 20 function evaluations on the CIFAR10 dataset, and a 4sim 16times speedup compared with previous state-of-the-art training-free samplers on various datasets.

The Schr\"odinger Bridge (SB) is a powerful framework for solving generative modeling tasks such as unpaired domain translation. Most SB-related research focuses on continuous data space R^{D} and leaves open theoretical and algorithmic questions about applying SB methods to discrete data, e.g, on finite spaces S^{D}. Notable examples of such sets S are codebooks of vector-quantized (VQ) representations of modern autoencoders, tokens in texts, categories of atoms in molecules, etc. In this paper, we provide a theoretical and algorithmic foundation for solving SB in discrete spaces using the recently introduced Iterative Markovian Fitting (IMF) procedure. Specifically, we theoretically justify the convergence of discrete-time IMF (D-IMF) to SB in discrete spaces. This enables us to develop a practical computational algorithm for SB which we call Categorical Schr\"odinger Bridge Matching (CSBM). We show the performance of CSBM via a series of experiments with synthetic data and VQ representations of images.

Denoising diffusion models, a class of generative models, have garnered immense interest lately in various deep-learning problems. A diffusion probabilistic model defines a forward diffusion stage where the input data is gradually perturbed over several steps by adding Gaussian noise and then learns to reverse the diffusion process to retrieve the desired noise-free data from noisy data samples. Diffusion models are widely appreciated for their strong mode coverage and quality of the generated samples despite their known computational burdens. Capitalizing on the advances in computer vision, the field of medical imaging has also observed a growing interest in diffusion models. To help the researcher navigate this profusion, this survey intends to provide a comprehensive overview of diffusion models in the discipline of medical image analysis. Specifically, we introduce the solid theoretical foundation and fundamental concepts behind diffusion models and the three generic diffusion modelling frameworks: diffusion probabilistic models, noise-conditioned score networks, and stochastic differential equations. Then, we provide a systematic taxonomy of diffusion models in the medical domain and propose a multi-perspective categorization based on their application, imaging modality, organ of interest, and algorithms. To this end, we cover extensive applications of diffusion models in the medical domain. Furthermore, we emphasize the practical use case of some selected approaches, and then we discuss the limitations of the diffusion models in the medical domain and propose several directions to fulfill the demands of this field. Finally, we gather the overviewed studies with their available open-source implementations at https://github.com/amirhossein-kz/Awesome-Diffusion-Models-in-Medical-Imaging.

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

Non-Autoregressive generation is a sequence generation paradigm, which removes the dependency between target tokens. It could efficiently reduce the text generation latency with parallel decoding in place of token-by-token sequential decoding. However, due to the known multi-modality problem, Non-Autoregressive (NAR) models significantly under-perform Auto-regressive (AR) models on various language generation tasks. Among the NAR models, BANG is the first large-scale pre-training model on English un-labeled raw text corpus. It considers different generation paradigms as its pre-training tasks including Auto-regressive (AR), Non-Autoregressive (NAR), and semi-Non-Autoregressive (semi-NAR) information flow with multi-stream strategy. It achieves state-of-the-art performance without any distillation techniques. However, AR distillation has been shown to be a very effective solution for improving NAR performance. In this paper, we propose a novel self-paced mixed distillation method to further improve the generation quality of BANG. Firstly, we propose the mixed distillation strategy based on the AR stream knowledge. Secondly, we encourage the model to focus on the samples with the same modality by self-paced learning. The proposed self-paced mixed distillation algorithm improves the generation quality and has no influence on the inference latency. We carry out extensive experiments on summarization and question generation tasks to validate the effectiveness. To further illustrate the commercial value of our approach, we conduct experiments on three generation tasks in real-world advertisements applications. Experimental results on commercial data show the effectiveness of the proposed model. Compared with BANG, it achieves significant BLEU score improvement. On the other hand, compared with auto-regressive generation method, it achieves more than 7x speedup.

This article provides a mathematically rigorous introduction to denoising diffusion probabilistic models (DDPMs), sometimes also referred to as diffusion probabilistic models or diffusion models, for generative artificial intelligence. We provide a detailed basic mathematical framework for DDPMs and explain the main ideas behind training and generation procedures. In this overview article we also review selected extensions and improvements of the basic framework from the literature such as improved DDPMs, denoising diffusion implicit models, classifier-free diffusion guidance models, and latent diffusion models.

Quantum computing offers a powerful new perspective on probabilistic and collective behaviors traditionally taught in statistical physics. This paper presents two classroom-ready modules that integrate quantum computing into the undergraduate curriculum using Qiskit: the quantum random walk and the Ising model. Both modules allow students to simulate and contrast classical and quantum systems, deepening their understanding of concepts such as superposition, interference, and statistical distributions. We outline the quantum circuits involved, provide sample code and student activities, and discuss how each example can be used to enhance student engagement with statistical physics. These modules are suitable for integration into courses in statistical mechanics, modern physics, or as part of an introductory unit on quantum computing.

The precise equivalence between discretized Euclidean field theories and a certain class of probabilistic graphical models, namely the mathematical framework of Markov random fields, opens up the opportunity to investigate machine learning from the perspective of quantum field theory. In this contribution we will demonstrate, through the Hammersley-Clifford theorem, that the φ^{4} scalar field theory on a square lattice satisfies the local Markov property and can therefore be recast as a Markov random field. We will then derive from the φ^{4} theory machine learning algorithms and neural networks which can be viewed as generalizations of conventional neural network architectures. Finally, we will conclude by presenting applications based on the minimization of an asymmetric distance between the probability distribution of the φ^{4} machine learning algorithms and target probability distributions.

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.

Diffusion models operate in a reflexive System 1 mode, constrained by a fixed, content-agnostic sampling schedule. This rigidity arises from the curse of state dimensionality, where the combinatorial explosion of possible states in the high-dimensional noise manifold renders explicit trajectory planning intractable and leads to systematic computational misallocation. To address this, we introduce Chain-of-Trajectories (CoTj), a train-free framework enabling System 2 deliberative planning. Central to CoTj is Diffusion DNA, a low-dimensional signature that quantifies per-stage denoising difficulty and serves as a proxy for the high-dimensional state space, allowing us to reformulate sampling as graph planning on a directed acyclic graph. Through a Predict-Plan-Execute paradigm, CoTj dynamically allocates computational effort to the most challenging generative phases. Experiments across multiple generative models demonstrate that CoTj discovers context-aware trajectories, improving output quality and stability while reducing redundant computation. This work establishes a new foundation for resource-aware, planning-based diffusion modeling. The code is available at https://github.com/UnicomAI/CoTj.

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

Learning the continuous dynamics of a system from snapshots of its temporal marginals is a problem which appears throughout natural sciences and machine learning, including in quantum systems, single-cell biological data, and generative modeling. In these settings, we assume access to cross-sectional samples that are uncorrelated over time, rather than full trajectories of samples. In order to better understand the systems under observation, we would like to learn a model of the underlying process that allows us to propagate samples in time and thereby simulate entire individual trajectories. In this work, we propose Action Matching, a method for learning a rich family of dynamics using only independent samples from its time evolution. We derive a tractable training objective, which does not rely on explicit assumptions about the underlying dynamics and does not require back-propagation through differential equations or optimal transport solvers. Inspired by connections with optimal transport, we derive extensions of Action Matching to learn stochastic differential equations and dynamics involving creation and destruction of probability mass. Finally, we showcase applications of Action Matching by achieving competitive performance in a diverse set of experiments from biology, physics, and generative modeling.

Accurately anticipating how complex, diverse scenes will evolve requires models that represent uncertainty, simulate along extended interaction chains, and efficiently explore many plausible futures. Yet most existing approaches rely on dense video or latent-space prediction, expending substantial capacity on dense appearance rather than on the underlying sparse trajectories of points in the scene. This makes large-scale exploration of future hypotheses costly and limits performance when long-horizon, multi-modal motion is essential. We address this by formulating the prediction of open-set future scene dynamics as step-wise inference over sparse point trajectories. Our autoregressive diffusion model advances these trajectories through short, locally predictable transitions, explicitly modeling the growth of uncertainty over time. This dynamics-centric representation enables fast rollout of thousands of diverse futures from a single image, optionally guided by initial constraints on motion, while maintaining physical plausibility and long-range coherence. We further introduce OWM, a benchmark for open-set motion prediction based on diverse in-the-wild videos, to evaluate accuracy and variability of predicted trajectory distributions under real-world uncertainty. Our method matches or surpasses dense simulators in predictive accuracy while achieving orders-of-magnitude higher sampling speed, making open-set future prediction both scalable and practical. Project page: http://compvis.github.io/myriad.

Despite Flow Matching and diffusion models having emerged as powerful generative paradigms for continuous variables such as images and videos, their application to high-dimensional discrete data, such as language, is still limited. In this work, we present Discrete Flow Matching, a novel discrete flow paradigm designed specifically for generating discrete data. Discrete Flow Matching offers several key contributions: (i) it works with a general family of probability paths interpolating between source and target distributions; (ii) it allows for a generic formula for sampling from these probability paths using learned posteriors such as the probability denoiser (x-prediction) and noise-prediction (epsilon-prediction); (iii) practically, focusing on specific probability paths defined with different schedulers considerably improves generative perplexity compared to previous discrete diffusion and flow models; and (iv) by scaling Discrete Flow Matching models up to 1.7B parameters, we reach 6.7% Pass@1 and 13.4% Pass@10 on HumanEval and 6.7% Pass@1 and 20.6% Pass@10 on 1-shot MBPP coding benchmarks. Our approach is capable of generating high-quality discrete data in a non-autoregressive fashion, significantly closing the gap between autoregressive models and discrete flow models.

Modern neural recording techniques allow neuroscientists to obtain spiking activity of multiple neurons from different brain regions over long time periods, which requires new statistical methods to be developed for understanding structure of the large-scale data. In this paper, we develop a bi-clustering method to cluster the neural spiking activity spatially and temporally, according to their low-dimensional latent structures. The spatial (neuron) clusters are defined by the latent trajectories within each neural population, while the temporal (state) clusters are defined by (populationally) synchronous local linear dynamics shared with different periods. To flexibly extract the bi-clustering structure, we build the model non-parametrically, and develop an efficient Markov chain Monte Carlo (MCMC) algorithm to sample the posterior distributions of model parameters. Validating our proposed MCMC algorithm through simulations, we find the method can recover unknown parameters and true bi-clustering structures successfully. We then apply the proposed bi-clustering method to multi-regional neural recordings under different experiment settings, where we find that simultaneously considering latent trajectories and spatial-temporal clustering structures can provide us with a more accurate and interpretable result. Overall, the proposed method provides scientific insights for large-scale (counting) time series with elongated recording periods, and it can potentially have application beyond neuroscience.

We propose algorithms for approximate filtering and smoothing in high-dimensional Factorial hidden Markov models. The approximation involves discarding, in a principled way, likelihood factors according to a notion of locality in a factor graph associated with the emission distribution. This allows the exponential-in-dimension cost of exact filtering and smoothing to be avoided. We prove that the approximation accuracy, measured in a local total variation norm, is "dimension-free" in the sense that as the overall dimension of the model increases the error bounds we derive do not necessarily degrade. A key step in the analysis is to quantify the error introduced by localizing the likelihood function in a Bayes' rule update. The factorial structure of the likelihood function which we exploit arises naturally when data have known spatial or network structure. We demonstrate the new algorithms on synthetic examples and a London Underground passenger flow problem, where the factor graph is effectively given by the train network.

Markov processes are widely used mathematical models for describing dynamic systems in various fields. However, accurately simulating large-scale systems at long time scales is computationally expensive due to the short time steps required for accurate integration. In this paper, we introduce an inference process that maps complex systems into a simplified representational space and models large jumps in time. To achieve this, we propose Time-lagged Information Bottleneck (T-IB), a principled objective rooted in information theory, which aims to capture relevant temporal features while discarding high-frequency information to simplify the simulation task and minimize the inference error. Our experiments demonstrate that T-IB learns information-optimal representations for accurately modeling the statistical properties and dynamics of the original process at a selected time lag, outperforming existing time-lagged dimensionality reduction methods.

We introduce Interleaved Gibbs Diffusion (IGD), a novel generative modeling framework for mixed continuous-discrete data, focusing on constrained generation problems. Prior works on discrete and continuous-discrete diffusion models assume factorized denoising distribution for fast generation, which can hinder the modeling of strong dependencies between random variables encountered in constrained generation. IGD moves beyond this by interleaving continuous and discrete denoising algorithms via a discrete time Gibbs sampling type Markov chain. IGD provides flexibility in the choice of denoisers, allows conditional generation via state-space doubling and inference time scaling via the ReDeNoise method. Empirical evaluations on three challenging tasks-solving 3-SAT, generating molecule structures, and generating layouts-demonstrate state-of-the-art performance. Notably, IGD achieves a 7% improvement on 3-SAT out of the box and achieves state-of-the-art results in molecule generation without relying on equivariant diffusion or domain-specific architectures. We explore a wide range of modeling, and interleaving strategies along with hyperparameters in each of these problems.

Persistent memory is a central capability for AI agents, yet the mathematical foundations of memory retrieval, lifecycle management, and consistency remain unexplored. Current systems employ cosine similarity for retrieval, heuristic decay for salience, and provide no formal contradiction detection. We establish information-geometric foundations through three contributions. First, a retrieval metric derived from the Fisher information structure of diagonal Gaussian families, satisfying Riemannian metric axioms, invariant under sufficient statistics, and computable in O(d) time. Second, memory lifecycle formulated as Riemannian Langevin dynamics with proven existence and uniqueness of the stationary distribution via the Fokker-Planck equation, replacing hand-tuned decay with principled convergence guarantees. Third, a cellular sheaf model where non-trivial first cohomology classes correspond precisely to irreconcilable contradictions across memory contexts. On the LoCoMo benchmark, the mathematical layers yield +12.7 percentage points over engineering baselines across six conversations, reaching +19.9 pp on the most challenging dialogues. A four-channel retrieval architecture achieves 75% accuracy without cloud dependency. Cloud-augmented results reach 87.7%. A zero-LLM configuration satisfies EU AI Act data sovereignty requirements by architectural design. To our knowledge, this is the first work establishing information-geometric, sheaf-theoretic, and stochastic-dynamical foundations for AI agent memory systems.

Autoregressive generative models naturally generate variable-length sequences, while non-autoregressive models struggle, often imposing rigid, token-wise structures. We propose Edit Flows, a non-autoregressive model that overcomes these limitations by defining a discrete flow over sequences through edit operationsx2013insertions, deletions, and substitutions. By modeling these operations within a Continuous-time Markov Chain over the sequence space, Edit Flows enable flexible, position-relative generation that aligns more closely with the structure of sequence data. Our training method leverages an expanded state space with auxiliary variables, making the learning process efficient and tractable. Empirical results show that Edit Flows outperforms both autoregressive and mask models on image captioning and significantly outperforms the mask construction in text and code generation.

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

Diffusion Probabilistic Models (DPMs) are generative models showing competitive performance in various domains, including image synthesis and 3D point cloud generation. Sampling from pre-trained DPMs involves multiple neural function evaluations (NFEs) to transform Gaussian noise samples into images, resulting in higher computational costs compared to single-step generative models such as GANs or VAEs. Therefore, reducing the number of NFEs while preserving generation quality is crucial. To address this, we propose LD3, a lightweight framework designed to learn the optimal time discretization for sampling. LD3 can be combined with various samplers and consistently improves generation quality without having to retrain resource-intensive neural networks. We demonstrate analytically and empirically that LD3 improves sampling efficiency with much less computational overhead. We evaluate our method with extensive experiments on 7 pre-trained models, covering unconditional and conditional sampling in both pixel-space and latent-space DPMs. We achieve FIDs of 2.38 (10 NFE), and 2.27 (10 NFE) on unconditional CIFAR10 and AFHQv2 in 5-10 minutes of training. LD3 offers an efficient approach to sampling from pre-trained diffusion models. Code is available at https://github.com/vinhsuhi/LD3.

We study the problem of nonepisodic reinforcement learning (RL) for nonlinear dynamical systems, where the system dynamics are unknown and the RL agent has to learn from a single trajectory, i.e., without resets. We propose Nonepisodic Optimistic RL (NeoRL), an approach based on the principle of optimism in the face of uncertainty. NeoRL uses well-calibrated probabilistic models and plans optimistically w.r.t. the epistemic uncertainty about the unknown dynamics. Under continuity and bounded energy assumptions on the system, we provide a first-of-its-kind regret bound of O(Gamma_T T) for general nonlinear systems with Gaussian process dynamics. We compare NeoRL to other baselines on several deep RL environments and empirically demonstrate that NeoRL achieves the optimal average cost while incurring the least regret.

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

We 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.

This work introduces DiGress, a discrete denoising diffusion model for generating graphs with categorical node and edge attributes. Our model utilizes a discrete diffusion process that progressively edits graphs with noise, through the process of adding or removing edges and changing the categories. A graph transformer network is trained to revert this process, simplifying the problem of distribution learning over graphs into a sequence of node and edge classification tasks. We further improve sample quality by introducing a Markovian noise model that preserves the marginal distribution of node and edge types during diffusion, and by incorporating auxiliary graph-theoretic features. A procedure for conditioning the generation on graph-level features is also proposed. DiGress achieves state-of-the-art performance on molecular and non-molecular datasets, with up to 3x validity improvement on a planar graph dataset. It is also the first model to scale to the large GuacaMol dataset containing 1.3M drug-like molecules without the use of molecule-specific representations.