Daily Papers

Biochemical networks propagate the signals that regulate cellular behaviour, and which routes carry them depends on cellular context: a shift in context rewires the network's effective dynamics. Mechanistic simulators are misspecified here because the effective dynamics emerge from an interaction structure that is only partially known. Model discovery instead learns the dynamics from data, but sparse, correlated measurements poorly identify a full network model. What matters is narrower: the portion the context rewires. We introduce conditionally coarse-grained ODEs (Co^2ODE), which model that portion as a sparse neural or symbolic ODE: a conditional mask selects the markers carrying the rewiring, and a variational autoencoder compresses the remaining markers into a learnt closure term. On single-cell phosphoproteomic data spanning 30 cancer-relevant overexpressions, Co^2ODE compresses a 30-marker panel into a 10-dimensional state while matching the predictive accuracy of a neural ODE fit to the full panel. The closure absorbs what the mask drops, hence the accuracy is insensitive to which markers are kept. Adding a prior score to the loss shifts the selected markers at no cost in fit, indicating the data are not interventional enough to identify the underlying biology.

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.

Typically, numerical simulations of Earth systems are coarse, and Earth observations are sparse and gappy. We apply four generative diffusion modeling approaches to super-resolution and inference of forced two-dimensional quasi-geostrophic turbulence on the beta-plane from coarse, sparse, and gappy observations. Two guided approaches minimally adapt a pre-trained unconditional model: SDEdit modifies the initial condition, and Diffusion Posterior Sampling (DPS) modifies the reverse diffusion process score. Two conditional approaches, a vanilla variant and classifier-free guidance, require training with paired high-resolution and observation data. We consider multiple test cases spanning: two regimes, eddy and anisotropic-jet turbulence; two Reynolds numbers, 10^3 and 10^4; and two observation types, 4x coarse-resolution fields and coarse, sparse and gappy observations. Our comprehensive skill metrics include norms of the reconstructed vorticity fields, turbulence statistical quantities, and quantifications of the super-resolved probabilistic ensembles and their errors. We also study the sensitivity to tuning parameters such as guidance strength. Results show that the generated super-resolution fields of SDEdit are unphysical, while those of DPS are reasonable but with smoothed fine-scale features; however, neither of these lower-cost models propagates observational information effectively to unobserved regions. The two conditional models require re-training, but reconstruct missing fine-scale features, are cycle-consistent with observations, and predict correct turbulence statistics, including the tails. Further, their mean errors are highly correlated with and predictable from their ensemble standard deviations. Results highlight the tradeoffs between ease of implementation, fidelity (sharpness), and cycle-consistency of the diffusion models, and offer practical guidance for deployment.

Nonlinear ordinary differential equations (ODEs) are powerful tools for modeling real-world dynamical systems. However, propagating initial state uncertainty through nonlinear dynamics, especially when the ODE is unknown and learned from data, remains a major challenge. This paper introduces a novel continuum dynamics perspective for model learning that enables formal uncertainty propagation by constructing Taylor series approximations of probabilistic events. We establish sufficient conditions for the soundness of the approach and prove its asymptotic convergence. Empirical results demonstrate the framework's effectiveness, particularly when predicting rare events.

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

We introduce Diffusion World Model (DWM), a conditional diffusion model capable of predicting multistep future states and rewards concurrently. As opposed to traditional one-step dynamics models, DWM offers long-horizon predictions in a single forward pass, eliminating the need for recursive quires. We integrate DWM into model-based value estimation, where the short-term return is simulated by future trajectories sampled from DWM. In the context of offline reinforcement learning, DWM can be viewed as a conservative value regularization through generative modeling. Alternatively, it can be seen as a data source that enables offline Q-learning with synthetic data. Our experiments on the D4RL dataset confirm the robustness of DWM to long-horizon simulation. In terms of absolute performance, DWM significantly surpasses one-step dynamics models with a 44% performance gain, and achieves state-of-the-art performance.

We present DEF (\ul{D}iffusion-augmented \ul{E}nsemble \ul{F}orecasting), a novel approach for generating initial condition perturbations. Modern approaches to initial condition perturbations are primarily designed for numerical weather prediction (NWP) solvers, limiting their applicability in the rapidly growing field of machine learning for weather prediction. Consequently, stochastic models in this domain are often developed on a case-by-case basis. We demonstrate that a simple conditional diffusion model can (1) generate meaningful structured perturbations, (2) be applied iteratively, and (3) utilize a guidance term to intuitivey control the level of perturbation. This method enables the transformation of any deterministic neural forecasting system into a stochastic one. With our stochastic extended systems, we show that the model accumulates less error over long-term forecasts while producing meaningful forecast distributions. We validate our approach on the 5.625^circ ERA5 reanalysis dataset, which comprises atmospheric and surface variables over a discretized global grid, spanning from the 1960s to the present. On this dataset, our method demonstrates improved predictive performance along with reasonable spread estimates.

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

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.

Important classes of active matter systems can be modeled using kinetic theories. However, kinetic theories can be high dimensional and challenging to simulate. Reduced-order representations based on tracking only low-order moments of the kinetic model serve as an efficient alternative, but typically require closure assumptions to model unrepresented higher-order moments. In this study, we present a learning framework based on neural networks that exploit rotational symmetries in the closure terms to learn accurate closure models directly from kinetic simulations. The data-driven closures demonstrate excellent a-priori predictions comparable to the state-of-the-art Bingham closure. We provide a systematic comparison between different neural network architectures and demonstrate that nonlocal effects can be safely ignored to model the closure terms. We develop an active learning strategy that enables accurate prediction of the closure terms across the entire parameter space using a single neural network without the need for retraining. We also propose a data-efficient training procedure based on time-stepping constraints and a differentiable pseudo-spectral solver, which enables the learning of stable closures suitable for a-posteriori inference. The coarse-grained simulations equipped with data-driven closure models faithfully reproduce the mean velocity statistics, scalar order parameters, and velocity power spectra observed in simulations of the kinetic theory. Our differentiable framework also facilitates the estimation of parameters in coarse-grained descriptions conditioned on data.

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

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

Coarse-graining (CG) accelerates molecular simulations of protein dynamics by simulating sets of atoms as singular beads. Backmapping is the opposite operation of bringing lost atomistic details back from the CG representation. While machine learning (ML) has produced accurate and efficient CG simulations of proteins, fast and reliable backmapping remains a challenge. Rule-based methods produce poor all-atom geometries, needing computationally costly refinement through additional simulations. Recently proposed ML approaches outperform traditional baselines but are not transferable between proteins and sometimes generate unphysical atom placements with steric clashes and implausible torsion angles. This work addresses both issues to build a fast, transferable, and reliable generative backmapping tool for CG protein representations. We achieve generalization and reliability through a combined set of innovations: representation based on internal coordinates; an equivariant encoder/prior; a custom loss function that helps ensure local structure, global structure, and physical constraints; and expert curation of high-quality out-of-equilibrium protein data for training. Our results pave the way for out-of-the-box backmapping of coarse-grained simulations for arbitrary proteins.

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

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

Methods based on ordinary differential equations (ODEs) are widely used to build generative models of time-series. In addition to high computational overhead due to explicitly computing hidden states recurrence, existing ODE-based models fall short in learning sequence data with sharp transitions - common in many real-world systems - due to numerical challenges during optimization. In this work, we propose LS4, a generative model for sequences with latent variables evolving according to a state space ODE to increase modeling capacity. Inspired by recent deep state space models (S4), we achieve speedups by leveraging a convolutional representation of LS4 which bypasses the explicit evaluation of hidden states. We show that LS4 significantly outperforms previous continuous-time generative models in terms of marginal distribution, classification, and prediction scores on real-world datasets in the Monash Forecasting Repository, and is capable of modeling highly stochastic data with sharp temporal transitions. LS4 sets state-of-the-art for continuous-time latent generative models, with significant improvement of mean squared error and tighter variational lower bounds on irregularly-sampled datasets, while also being x100 faster than other baselines on long sequences.

Diffusion probabilistic models (DPMs) have exhibited excellent performance for high-fidelity image generation while suffering from inefficient sampling. Recent works accelerate the sampling procedure by proposing fast ODE solvers that leverage the specific ODE form of DPMs. However, they highly rely on specific parameterization during inference (such as noise/data prediction), which might not be the optimal choice. In this work, we propose a novel formulation towards the optimal parameterization during sampling that minimizes the first-order discretization error of the ODE solution. Based on such formulation, we propose DPM-Solver-v3, a new fast ODE solver for DPMs by introducing several coefficients efficiently computed on the pretrained model, which we call empirical model statistics. We further incorporate multistep methods and a predictor-corrector framework, and propose some techniques for improving sample quality at small numbers of function evaluations (NFE) or large guidance scales. Experiments show that DPM-Solver-v3 achieves consistently better or comparable performance in both unconditional and conditional sampling with both pixel-space and latent-space DPMs, especially in 5sim10 NFEs. We achieve FIDs of 12.21 (5 NFE), 2.51 (10 NFE) on unconditional CIFAR10, and MSE of 0.55 (5 NFE, 7.5 guidance scale) on Stable Diffusion, bringing a speed-up of 15\%sim30\% compared to previous state-of-the-art training-free methods. Code is available at https://github.com/thu-ml/DPM-Solver-v3.

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.

By reducing resolution, coarse-grained models greatly accelerate molecular simulations, unlocking access to long-timescale phenomena, though at the expense of microscopic information. Recovering this fine-grained detail is essential for tasks that depend on atomistic accuracy, making backmapping a central challenge in molecular modeling. We introduce split-flows, a novel flow-based approach that reinterprets backmapping as a continuous-time measure transport across resolutions. Unlike existing generative strategies, split-flows establish a direct probabilistic link between resolutions, enabling expressive conditional sampling of atomistic structures and -- for the first time -- a tractable route to computing mapping entropies, an information-theoretic measure of the irreducible detail lost in coarse-graining. We demonstrate these capabilities on diverse molecular systems, including chignolin, a lipid bilayer, and alanine dipeptide, highlighting split-flows as a principled framework for accurate backmapping and systematic evaluation of coarse-grained models.

We study the problem of learning generative models for discrete sequences in a continuous embedding space. Whereas prior approaches typically operate in Euclidean space or on the probability simplex, we instead work on the sphere mathbb S^{d-1}. There the von Mises-Fisher (vMF) distribution induces a natural noise process and admits a closed-form conditional score. The conditional velocity is in general intractable. Exploiting the radial symmetry of the vMF density we reduce the continuity equation on mathbb S^{d-1} to a scalar ODE in the cosine similarity, whose unique bounded solution determines the velocity. The marginal velocity and marginal score on (mathbb S^{d-1})^L both decompose into posterior-weighted tangent sums that differ only by per-token scalar weights. This gives access to both ODE and predictor-corrector (PC) sampling. The posterior is the only learned object, trained by a cross-entropy loss. Experiments compare the vMF path against geodesic and Euclidean alternatives. The combination of vMF and PC sampling significantly improves results on Sudoku and language modeling.

Neural ordinary differential equations (neural ODEs) have rapidly gained prominence as a powerful and unifying framework for conceptualizing artificial neural networks, elegantly connecting the continuous-time modeling of dynamical systems with the discrete, data-driven paradigm of modern deep learning. Beyond their practical advantages they offer fresh theoretical insights into the training and generalization properties of neural networks. The distinctive feature of this framework is its dual dynamical nature: inference dynamics, which govern the ODE evolution during forward computation, and training dynamics, which control the optimization of model parameters. This makes neural ODEs a particularly well-suited theoretical framework for studying a large variety of settings such as multi-layer neural networks (ResNets for example), autoregressive models (with next-token generation dynamics), generative models, and recurrent neural networks in theoretical neuroscience. In this work, we introduce a theoretically grounded class of models for studying neural ODEs trained via online stochastic gradient descent. We solve the training dynamics of these models via dynamical mean field theory and derive learning curves in the high-dimensional limit.

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

Simulating physical systems governed by Lagrangian dynamics often entails solving partial differential equations (PDEs) over high-resolution spatial domains, leading to significant computational expense. Reduced-order modeling (ROM) mitigates this cost by evolving low-dimensional latent representations of the underlying system. While neural ROMs enable querying solutions from latent states at arbitrary spatial points, their latent states typically represent the global domain and struggle to capture localized, highly dynamic behaviors such as fluids. We propose a sampling-based reduction framework that evolves Lagrangian systems directly in physical space over the particles themselves, reducing the number of active degrees of freedom via data-driven neural PDE operators. To enable querying at arbitrary spatial locations, we introduce a learnable kernel parameterization that uses local spatial information from time-evolved sample particles to infer the underlying solution manifold. Empirically, our approach achieves a 6.6x to 32x reduction in input dimensionality while maintaining high-fidelity evaluations across diverse Lagrangian regimes, including fluid flows, granular media, and elastoplastic dynamics. We refer to this framework as GIOROM (Geometry-Informed Reduced-Order Modeling). All code and data are available at: https://github.com/HrishikeshVish/GIOROM

Diffusion and flow matching models generate high-fidelity data by simulating paths defined by Ordinary or Stochastic Differential Equations (ODEs/SDEs), starting from a tractable prior distribution. The probability flow ODE formulation enables the use of advanced numerical solvers to accelerate sampling. Orthogonal yet vital to solver design is the discretization strategy. While early approaches employed handcrafted heuristics and recent methods adopt optimization-based techniques, most existing strategies enforce a globally shared timestep schedule across all samples. This uniform treatment fails to account for instance-specific complexity in the generative process, potentially limiting performance. Motivated by controlled experiments on synthetic data, which reveals the suboptimality of global schedules under instance-specific dynamics, we propose an instance-aware discretization framework. Our method learns to adapt timestep allocations based on input-dependent priors, extending gradient-based discretization search to the conditional generative setting. Empirical results across diverse settings, including synthetic data, pixel-space diffusion, latent-space images and video flow matching models, demonstrate that our method consistently improves generation quality with marginal tuning cost compared to training and negligible inference overhead.

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

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

Physics-Informed Neural Networks (PINNs) provide a mesh-free approach for solving differential equations by embedding physical constraints into neural network training. However, PINNs tend to overfit within the training domain, leading to poor generalization when extrapolating beyond trained spatiotemporal regions. This work presents SPIKE (Sparse Physics-Informed Koopman-Enhanced), a framework that regularizes PINNs with continuous-time Koopman operators to learn parsimonious dynamics representations. By enforcing linear dynamics dz/dt = Az in a learned observable space, both PIKE (without explicit sparsity) and SPIKE (with L1 regularization on A) learn sparse generator matrices, embodying the parsimony principle that complex dynamics admit low-dimensional structure. Experiments across parabolic, hyperbolic, dispersive, and stiff PDEs, including fluid dynamics (Navier-Stokes) and chaotic ODEs (Lorenz), demonstrate consistent improvements in temporal extrapolation, spatial generalization, and long-term prediction accuracy. The continuous-time formulation with matrix exponential integration provides unconditional stability for stiff systems while avoiding diagonal dominance issues inherent in discrete-time Koopman operators.

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.

Time series prototype learning is fundamentally challenged by observational ambiguity. Discrete architectures fail to resolve this, as they lack the capacity to decouple stochastic noise from continuous dynamics. Furthermore, rigid closed-set assumptions fail to capture unseen diversity. To address these limitations, we propose a hierarchical ordinary differential equation clustering network, which utilizes neural ordinary differential equation to model latent state evolution as a continuous integral curve. This formulation enforces temporal continuity to effectively disentangle smooth feature trends from stochastic noise, while our adaptive hierarchical mechanism autonomously determines the appropriate number of prototypes without rigid prior constraints. Validated on the early link failure detection task with irregularly sampled time series, the proposed method effectively extracts underlying physical prototypes, thereby enabling robust failure detection. Our code is available at https://github.com/NJ-LNN/Hierarchical-ODE.

In this work, we prove existence and uniqueness of a bounded viscosity solution for the Cauchy problem of degenerate parabolic equations with variable exponent coefficients. We construct the solution directly using the stochastic representation, then verify it satisfies the Cauchy problem. The corresponding SDE, on the other hand, allows the drift and diffusion coefficients to respond nonlinearly to the current state through the state-dependent variable exponents, and thus, extends the expressive power of classical SDEs to better capture complex dynamics. To validate our theoretical framework, we conduct comprehensive numerical experiments comparing finite difference solutions (Crank-Nicolson on logarithmic grids) with Monte Carlo simulations of the SDE.

Sampling equilibrium molecular configurations from the Boltzmann distribution is a longstanding challenge. Boltzmann Generators (BGs) address this by combining exact-likelihood generative models with importance sampling, but practical scalability is limited. Meanwhile, coarse-grained surrogates enable the modeling of larger systems by reducing effective dimensionality, yet often lack a reweighting procedure required to ensure asymptotically correct statistics. In this work, we propose Coarse-Grained Boltzmann Generators (CG-BGs), a framework for reduced-order generative modeling with importance sampling in coarse-grained coordinate space. CG-BGs generate samples using a flow-based model and reweight them using a learned potential of mean force (PMF). We show that the PMF can be learned from rapidly converged trajectories via enhanced sampling force matching. Experiments demonstrate that CG-BGs capture solvent-mediated interactions in highly reduced representations while substantially reducing computational cost relative to atomistic BGs, providing a practical route toward equilibrium sampling of larger molecular systems.

We establish a conditional theory of genuinely non-perturbative global dynamics for the cutoff Boltzmann equation with hard potentials on the three-dimensional torus. We prove that any global mild solution satisfying \[ \sup_{t\ge0}\int_{\mathbb R^3}W(v)\sup_{x\in\mathbb T^3}F(t,x,v)\,dv<\infty, \] for a suitable stretched-exponential weight \(W\), enjoys uniform weighted \(L^\infty\) control, is unique in the dissipative mild class, and converges exponentially to the global Maxwellian. In particular, these conclusions hold for arbitrary-amplitude solutions admitting a uniform stretched-exponential velocity upper bound. The key mechanism is a *tail-to-coercivity principle*: uniform velocity-tail control generates positive lower bounds for the local density and nonlinear collision frequency, without imposing macroscopic coercivity a priori. A double-Duhamel positivity argument also generates a Gaussian lower bound at arbitrarily short positive times, allowing initial data with local vacuum. We establish a polynomially weighted counterpart under an additional spatially uniform lower velocity profile, obtaining analogous weighted \(L^\infty\) bounds, uniqueness, and exponential relaxation. Our results provide a low-regularity alternative to conditional theories requiring smoothness and pointwise macroscopic bounds. They reveal how a single velocity-tail condition controls large-data Boltzmann dynamics and suggest a route toward problems with physical boundary conditions.

Recent ODE/SDE-based generative models, such as diffusion models, rectified flows, and flow matching, define a generative process as a time reversal of a fixed forward process. Even though these models show impressive performance on large-scale datasets, numerical simulation requires multiple evaluations of a neural network, leading to a slow sampling speed. We attribute the reason to the high curvature of the learned generative trajectories, as it is directly related to the truncation error of a numerical solver. Based on the relationship between the forward process and the curvature, here we present an efficient method of training the forward process to minimize the curvature of generative trajectories without any ODE/SDE simulation. Experiments show that our method achieves a lower curvature than previous models and, therefore, decreased sampling costs while maintaining competitive performance. Code is available at https://github.com/sangyun884/fast-ode.

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

A popular approach to sample a diffusion-based generative model is to solve an ordinary differential equation (ODE). In existing samplers, the coefficients of the ODE solvers are pre-determined by the ODE formulation, the reverse discrete timesteps, and the employed ODE methods. In this paper, we consider accelerating several popular ODE-based sampling processes (including EDM, DDIM, and DPM-Solver) by optimizing certain coefficients via improved integration approximation (IIA). We propose to minimize, for each time step, a mean squared error (MSE) function with respect to the selected coefficients. The MSE is constructed by applying the original ODE solver for a set of fine-grained timesteps, which in principle provides a more accurate integration approximation in predicting the next diffusion state. The proposed IIA technique does not require any change of a pre-trained model, and only introduces a very small computational overhead for solving a number of quadratic optimization problems. Extensive experiments show that considerably better FID scores can be achieved by using IIA-EDM, IIA-DDIM, and IIA-DPM-Solver than the original counterparts when the neural function evaluation (NFE) is small (i.e., less than 25).

Neural networks have shown great potential in accelerating the solution of partial differential equations (PDEs). Recently, there has been a growing interest in introducing physics constraints into training neural PDE solvers to reduce the use of costly data and improve the generalization ability. However, these physics constraints, based on certain finite dimensional approximations over the function space, must resolve the smallest scaled physics to ensure the accuracy and stability of the simulation, resulting in high computational costs from large input, output, and neural networks. This paper proposes a general acceleration methodology called NeuralStagger by spatially and temporally decomposing the original learning tasks into several coarser-resolution subtasks. We define a coarse-resolution neural solver for each subtask, which requires fewer computational resources, and jointly train them with the vanilla physics-constrained loss by simply arranging their outputs to reconstruct the original solution. Due to the perfect parallelism between them, the solution is achieved as fast as a coarse-resolution neural solver. In addition, the trained solvers bring the flexibility of simulating with multiple levels of resolution. We demonstrate the successful application of NeuralStagger on 2D and 3D fluid dynamics simulations, which leads to an additional 10sim100times speed-up. Moreover, the experiment also shows that the learned model could be well used for optimal control.

Machine learning based solvers have garnered much attention in physical simulation and scientific computing, with a prominent example, physics-informed neural networks (PINNs). However, PINNs often struggle to solve high-frequency and multi-scale PDEs, which can be due to spectral bias during neural network training. To address this problem, we resort to the Gaussian process (GP) framework. To flexibly capture the dominant frequencies, we model the power spectrum of the PDE solution with a student t mixture or Gaussian mixture. We apply the inverse Fourier transform to obtain the covariance function (by Wiener-Khinchin theorem). The covariance derived from the Gaussian mixture spectrum corresponds to the known spectral mixture kernel. Next, we estimate the mixture weights in the log domain, which we show is equivalent to placing a Jeffreys prior. It automatically induces sparsity, prunes excessive frequencies, and adjusts the remaining toward the ground truth. Third, to enable efficient and scalable computation on massive collocation points, which are critical to capture high frequencies, we place the collocation points on a grid, and multiply our covariance function at each input dimension. We use the GP conditional mean to predict the solution and its derivatives so as to fit the boundary condition and the equation itself. As a result, we can derive a Kronecker product structure in the covariance matrix. We use Kronecker product properties and multilinear algebra to promote computational efficiency and scalability, without low-rank approximations. We show the advantage of our method in systematic experiments. The code is released at https://github.com/xuangu-fang/Gaussian-Process-Slover-for-High-Freq-PDE.

Extreme events in chaotic systems are difficult to learn from short trajectories because they are controlled by transient finite-time instability rather than by frequently observed bulk dynamics. We propose a mechanism-aware conditioning plug-in framework that turns a nudged coarse ensemble into a non-intrusive sensor of local instability geometry. In the small-noise regime, the ensemble covariance aggregates the same finite-time deformation kernels that govern local instability, providing a Jacobian-free proxy for the local amplification structure around a synchronized coarse trajectory. A small FiLM module injects statistics of this ensemble geometry into an otherwise unchanged backbone while leaving the coarse simulator unchanged. We demonstrate this interface in two distinct pipelines: a Transformer-style residual-attention corrector for a controlled low-dimensional chaotic system and a probabilistic recurrent STORN corrector for topographic two-layer quasi-geostrophic (QG) flow. In the low-dimensional benchmark, ensemble covariance directions co-activate with OTD modes and FiLM conditioning improves 99th-percentile exceedance-frequency errors over an identical no-context Transformer baseline. In QG, a fixed ensemble-conditioned FiLM-STORN model trained on only \(50\) time units substantially improves long-horizon rare-event statistics in the data-limited regime, including density-tail errors, exceedance frequencies, and spatial exceedance-area distributions relative to an unconditioned STORN trained on the same data; on averaged high-threshold exceedance diagnostics, it also outperforms the baseline STORN trained with 20 times more high-resolution data. These results show that local instability geometry is not merely interpretable post hoc, but an actionable conditioning signal for data-efficient rare-event emulation.

Minibatch optimal transport coupling straightens paths in unconditional flow matching. This leads to computationally less demanding inference as fewer integration steps and less complex numerical solvers can be employed when numerically solving an ordinary differential equation at test time. However, in the conditional setting, minibatch optimal transport falls short. This is because the default optimal transport mapping disregards conditions, resulting in a conditionally skewed prior distribution during training. In contrast, at test time, we have no access to the skewed prior, and instead sample from the full, unbiased prior distribution. This gap between training and testing leads to a subpar performance. To bridge this gap, we propose conditional optimal transport C^2OT that adds a conditional weighting term in the cost matrix when computing the optimal transport assignment. Experiments demonstrate that this simple fix works with both discrete and continuous conditions in 8gaussians-to-moons, CIFAR-10, ImageNet-32x32, and ImageNet-256x256. Our method performs better overall compared to the existing baselines across different function evaluation budgets. Code is available at https://hkchengrex.github.io/C2OT

Flow and diffusion models generate high-quality samples in many modalities; however, many network evaluations are required during inference due to numerical integration of an underlying differential equation. Flow maps alleviate this problem by learning the solution map of the differential equation directly, enabling few-step sampling. Yet, current methods are restricted to approximating the solution map of ODEs. These methods can be used to learn the transition kernel of an SDE, thereby obtaining a solution map that recovers the marginal distributions of the process (weak convergence) rather than the solution path (strong convergence). We propose Strong Stochastic Flow Maps (SSFMs) as a novel framework for learning the strong solution map of additive-noise SDEs, directly generalizing deterministic flow maps to the stochastic setting. Further, a polynomial approximation to Brownian motion is introduced and shown to converge pathwise. These results enable a simulation-free training objective for the solution map of diffusion models. We demonstrate that SSFMs outperform previous stochastic flow map methods on image generation and enable few-step sampling of molecular systems.

Score-based generative modeling with probability flow ordinary differential equations (ODEs) has achieved remarkable success in a variety of applications. While various fast ODE-based samplers have been proposed in the literature and employed in practice, the theoretical understandings about convergence properties of the probability flow ODE are still quite limited. In this paper, we provide the first non-asymptotic convergence analysis for a general class of probability flow ODE samplers in 2-Wasserstein distance, assuming accurate score estimates. We then consider various examples and establish results on the iteration complexity of the corresponding ODE-based samplers.

Continuous-time neural processes are performant sequential decision-makers that are built by differential equations (DE). However, their expressive power when they are deployed on computers is bottlenecked by numerical DE solvers. This limitation has significantly slowed down the scaling and understanding of numerous natural physical phenomena such as the dynamics of nervous systems. Ideally, we would circumvent this bottleneck by solving the given dynamical system in closed form. This is known to be intractable in general. Here, we show it is possible to closely approximate the interaction between neurons and synapses -- the building blocks of natural and artificial neural networks -- constructed by liquid time-constant networks (LTCs) efficiently in closed-form. To this end, we compute a tightly-bounded approximation of the solution of an integral appearing in LTCs' dynamics, that has had no known closed-form solution so far. This closed-form solution substantially impacts the design of continuous-time and continuous-depth neural models; for instance, since time appears explicitly in closed-form, the formulation relaxes the need for complex numerical solvers. Consequently, we obtain models that are between one and five orders of magnitude faster in training and inference compared to differential equation-based counterparts. More importantly, in contrast to ODE-based continuous networks, closed-form networks can scale remarkably well compared to other deep learning instances. Lastly, as these models are derived from liquid networks, they show remarkable performance in time series modeling, compared to advanced recurrent models.

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.

We present a method for parametrizing sub-grid processes in the Shallow Water equations. We define coarse variables and local spatial averages and use a feed-forward neural network to learn sub-grid fluxes. Our method results in a local parametrization that uses a four-point computational stencil, which has several advantages over globally coupled parametrizations. We demonstrate numerically that our method improves energy balance in long-term turbulent simulations and also accurately reproduces individual solutions. The neural network parametrization can be easily combined with flux limiting to reduce oscillations near shocks. More importantly, our method provides reliable parametrizations, even in dynamical regimes that are not included in the training data.

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.

Recently, diffusion model shines as a promising backbone for the sequence modeling paradigm in offline reinforcement learning(RL). However, these works mostly lack the generalization ability across tasks with reward or dynamics change. To tackle this challenge, in this paper we propose a task-oriented conditioned diffusion planner for offline meta-RL(MetaDiffuser), which considers the generalization problem as conditional trajectory generation task with contextual representation. The key is to learn a context conditioned diffusion model which can generate task-oriented trajectories for planning across diverse tasks. To enhance the dynamics consistency of the generated trajectories while encouraging trajectories to achieve high returns, we further design a dual-guided module in the sampling process of the diffusion model. The proposed framework enjoys the robustness to the quality of collected warm-start data from the testing task and the flexibility to incorporate with different task representation method. The experiment results on MuJoCo benchmarks show that MetaDiffuser outperforms other strong offline meta-RL baselines, demonstrating the outstanding conditional generation ability of diffusion architecture.

Recent improvements in conditional generative modeling have made it possible to generate high-quality images from language descriptions alone. We investigate whether these methods can directly address the problem of sequential decision-making. We view decision-making not through the lens of reinforcement learning (RL), but rather through conditional generative modeling. To our surprise, we find that our formulation leads to policies that can outperform existing offline RL approaches across standard benchmarks. By modeling a policy as a return-conditional diffusion model, we illustrate how we may circumvent the need for dynamic programming and subsequently eliminate many of the complexities that come with traditional offline RL. We further demonstrate the advantages of modeling policies as conditional diffusion models by considering two other conditioning variables: constraints and skills. Conditioning on a single constraint or skill during training leads to behaviors at test-time that can satisfy several constraints together or demonstrate a composition of skills. Our results illustrate that conditional generative modeling is a powerful tool for decision-making.

We introduce a new family of physics-inspired generative models termed PFGM++ that unifies diffusion models and Poisson Flow Generative Models (PFGM). These models realize generative trajectories for N dimensional data by embedding paths in N{+}D dimensional space while still controlling the progression with a simple scalar norm of the D additional variables. The new models reduce to PFGM when D{=}1 and to diffusion models when D{to}infty. The flexibility of choosing D allows us to trade off robustness against rigidity as increasing D results in more concentrated coupling between the data and the additional variable norms. We dispense with the biased large batch field targets used in PFGM and instead provide an unbiased perturbation-based objective similar to diffusion models. To explore different choices of D, we provide a direct alignment method for transferring well-tuned hyperparameters from diffusion models (D{to} infty) to any finite D values. Our experiments show that models with finite D can be superior to previous state-of-the-art diffusion models on CIFAR-10/FFHQ 64{times}64 datasets, with FID scores of 1.91/2.43 when D{=}2048/128. In class-conditional setting, D{=}2048 yields current state-of-the-art FID of 1.74 on CIFAR-10. In addition, we demonstrate that models with smaller D exhibit improved robustness against modeling errors. Code is available at https://github.com/Newbeeer/pfgmpp

We propose a general framework for conditional sampling in PDE-based inverse problems, targeting the recovery of whole solutions from extremely sparse or noisy measurements. This is accomplished by a function-space diffusion model and plug-and-play guidance for conditioning. Our method first trains an unconditional discretization-agnostic denoising model using neural operator architectures. At inference, we refine the samples to satisfy sparse observation data via a gradient-based guidance mechanism. Through rigorous mathematical analysis, we extend Tweedie's formula to infinite-dimensional Hilbert spaces, providing the theoretical foundation for our posterior sampling approach. Our method (FunDPS) accurately captures posterior distributions in function spaces under minimal supervision and severe data scarcity. Across five PDE tasks with only 3% observation, our method achieves an average 32% accuracy improvement over state-of-the-art fixed-resolution diffusion baselines while reducing sampling steps by 4x. Furthermore, multi-resolution fine-tuning ensures strong cross-resolution generalizability. To the best of our knowledge, this is the first diffusion-based framework to operate independently of discretization, offering a practical and flexible solution for forward and inverse problems in the context of PDEs. Code is available at https://github.com/neuraloperator/FunDPS

Offline goal-conditioned reinforcement learning (GCRL) learns goal-conditioned policies from static pre-collected datasets. However, accurate value estimation remains a challenge due to the limited coverage of the state-action space. Recent physics-informed approaches have sought to address this by imposing physical and geometric constraints on the value function through regularization defined over first-order partial differential equations (PDEs), such as the Eikonal equation. However, these formulations can often be ill-posed in complex, high-dimensional environments. In this work, we propose a physics-informed regularization derived from the viscosity solution of the Hamilton-Jacobi-Bellman (HJB) equation. By providing a physics-based inductive bias, our approach grounds the learning process in optimal control theory, explicitly regularizing and bounding updates during value iterations. Furthermore, we leverage the Feynman-Kac theorem to recast the PDE solution as an expectation, enabling a tractable Monte Carlo estimation of the objective that avoids numerical instability in higher-order gradients. Experiments demonstrate that our method improves geometric consistency, making it broadly applicable to navigation and high-dimensional, complex manipulation tasks. Open-source codes are available at https://github.com/HrishikeshVish/phys-fk-value-GCRL.

The symbolic discovery of Ordinary Differential Equations (ODEs) from trajectory data plays a pivotal role in AI-driven scientific discovery. Existing symbolic methods predominantly rely on fixed, pre-collected training datasets, which often result in suboptimal performance, as demonstrated in our case study in Figure 1. Drawing inspiration from active learning, we investigate strategies to query informative trajectory data that can enhance the evaluation of predicted ODEs. However, the butterfly effect in dynamical systems reveals that small variations in initial conditions can lead to drastically different trajectories, necessitating the storage of vast quantities of trajectory data using conventional active learning. To address this, we introduce Active Symbolic Discovery of Ordinary Differential Equations via Phase Portrait Sketching (APPS). Instead of directly selecting individual initial conditions, our APPS first identifies an informative region within the phase space and then samples a batch of initial conditions from this region. Compared to traditional active learning methods, APPS mitigates the gap of maintaining a large amount of data. Extensive experiments demonstrate that APPS consistently discovers more accurate ODE expressions than baseline methods using passively collected datasets.

Diffusion models have gained prominence in generating high-quality sequences of text. Nevertheless, current approaches predominantly represent discrete text within a continuous diffusion space, which incurs substantial computational overhead during training and results in slower sampling speeds. In this paper, we introduce a soft absorbing state that facilitates the diffusion model in learning to reconstruct discrete mutations based on the underlying Gaussian space, thereby enhancing its capacity to recover conditional signals. During the sampling phase, we employ state-of-the-art ODE solvers within the continuous space to expedite the sampling process. Comprehensive experimental evaluations reveal that our proposed method effectively accelerates the training convergence by 4x and generates samples of similar quality 800x faster, rendering it significantly closer to practical application. The code is released at \url{https://github.com/Shark-NLP/DiffuSeq

Generalized reaction-diffusion systems encompass diverse transport mechanisms and coupled reaction kinetics. A central question for neural PDE solvers is what should be learned so that a common interface can accommodate phase-field and degenerate transport, local reactions, and multispecies coupling. We propose the Neural Constitutive Laws--Mass-Compression-Transport (NCL-MCT) Solver, which learns PDE-specific constitutive responses while retaining temporal evolution in a shared MCT integrator. Transport is represented through mobility and thermodynamic driving force, and reaction through relative reaction rates. These constitutive responses depend on the current density rather than explicitly on the initial condition or elapsed time, motivating their reuse across different initial conditions and time horizons. The same interface supports velocity-data supervision and known-law supervision, neither of which requires time integration during training. When constitutive laws are known, supervision can be evaluated on independently sampled density fields, enabling trajectory-free constitutive learning without generating solution trajectories. Across seven systems, separately trained constitutive modules share the same interface and MCT integrator and achieve relative rollout L^2 errors of 10^{-4} to 10^{-2}. Tests with unseen initial-condition families and an extended time horizon assess reuse beyond training conditions, while separate experiments demonstrate trajectory-free constitutive learning. These results support constitutive responses as an effective learning target for a shared neural PDE framework.

In an experiment on a turbulent jet, we detect interfacial turbulent layers in a frame that moves, on average, along with the \tnti. This significantly prolongs the observation time of scalar and velocity structures and enables the measurement of two types of Lagrangian coherent structures. One structure, the finite-time Lyapunov field (FTLE), quantifies advective transport barriers of fluid parcels while the other structure highlights barriers of diffusive momentum transport. These two complementary structures depend on large-scale and small-scale motion and are therefore associated with the growth of the turbulent region through engulfment or nibbling, respectively. We detect the \tnti\ from cluster analysis, where we divide the measured scalar field into four clusters. Not only the \tnti\ can be found this way, but also the next, internal, turbulent-turbulent interface. Conditional averages show that these interfaces are correlated with barriers of advective and diffusive transport when the Lagrangian integration time is smaller than the integral time scale. Diffusive structures decorrelate faster since they have a smaller timescale. Conditional averages of these structures at internal turbulent-turbulent interfaces show the same pattern with a more pronounced jump at the interface indicative of a shear layer. This is quite an unexpected outcome, as the internal interface is now defined not by the presence or absence of vorticity, but by conditional vorticity corresponding to two uniform concentration zones. The long-time diffusive momentum flux along Lagrangian paths represents the growth of the turbulent flow into the irrotational domain, a direct demonstration of nibbling. The diffusive flux parallel to the \tnti\ appears to be concentrated in a diffusive superlayer whose width is comparable with the Taylor microscale, which is relatively invariant in time.

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

Matching objectives underpin the success of modern generative models and rely on constructing conditional paths that transform a source distribution into a target distribution. Despite being a fundamental building block, conditional paths have been designed principally under the assumption of Euclidean geometry, resulting in straight interpolations. However, this can be particularly restrictive for tasks such as trajectory inference, where straight paths might lie outside the data manifold, thus failing to capture the underlying dynamics giving rise to the observed marginals. In this paper, we propose Metric Flow Matching (MFM), a novel simulation-free framework for conditional flow matching where interpolants are approximate geodesics learned by minimizing the kinetic energy of a data-induced Riemannian metric. This way, the generative model matches vector fields on the data manifold, which corresponds to lower uncertainty and more meaningful interpolations. We prescribe general metrics to instantiate MFM, independent of the task, and test it on a suite of challenging problems including LiDAR navigation, unpaired image translation, and modeling cellular dynamics. We observe that MFM outperforms the Euclidean baselines, particularly achieving SOTA on single-cell trajectory prediction.

Flow matching (FM) has emerged as a powerful framework for learning dynamic transport maps between two empirical distributions. However, less explored is the setting with intermediate observed marginals that can help constrain the flows between the endpoints. This "multimarginal" regime is central to modeling temporal evolution in dynamical systems in many scientific domains that can sample sequential distributions. We tackle this problem with a novel approach that leverages the connection between FM and dynamic optimal transport (OT), softly steering the flow towards the intermediate marginals through potential terms in the dynamic OT action. By extending the conditional FM learning target to incorporate these potentials, we derive an efficient, simulation-free algorithm for multimarginal FM that offers considerable flexibility in the spatiotemporal dynamics of the learned flows. We demonstrate state-of-the-art performance and training efficiency of OT-potential FM (OTP-FM) on diverse single-cell RNA sequencing, oceanographic, and meteorological datasets. Our code is available at https://github.com/Bexorg-Inc/OTP-FM.

Diffusion models, a powerful and universal generative AI technology, have achieved tremendous success in computer vision, audio, reinforcement learning, and computational biology. In these applications, diffusion models provide flexible high-dimensional data modeling, and act as a sampler for generating new samples under active guidance towards task-desired properties. Despite the significant empirical success, theory of diffusion models is very limited, potentially slowing down principled methodological innovations for further harnessing and improving diffusion models. In this paper, we review emerging applications of diffusion models, understanding their sample generation under various controls. Next, we overview the existing theories of diffusion models, covering their statistical properties and sampling capabilities. We adopt a progressive routine, beginning with unconditional diffusion models and connecting to conditional counterparts. Further, we review a new avenue in high-dimensional structured optimization through conditional diffusion models, where searching for solutions is reformulated as a conditional sampling problem and solved by diffusion models. Lastly, we discuss future directions about diffusion models. The purpose of this paper is to provide a well-rounded theoretical exposure for stimulating forward-looking theories and methods of diffusion models.

Generative models have demonstrated remarkable success in domains such as text, image, and video synthesis. In this work, we explore the application of generative models to fluid dynamics, specifically for turbulence simulation, where classical numerical solvers are computationally expensive. We propose a novel stochastic generative model based on stochastic interpolants, which enables probabilistic forecasting while incorporating physical constraints such as energy stability and divergence-freeness. Unlike conventional stochastic generative models, which are often agnostic to underlying physical laws, our approach embeds energy consistency by making the parameters of the stochastic interpolant learnable coefficients. We evaluate our method on a benchmark turbulence problem - Kolmogorov flow - demonstrating superior accuracy and stability over state-of-the-art alternatives such as autoregressive conditional diffusion models (ACDMs) and PDE-Refiner. Furthermore, we achieve stable results for significantly longer roll-outs than standard stochastic interpolants. Our results highlight the potential of physics-aware generative models in accelerating and enhancing turbulence simulations while preserving fundamental conservation properties.

Machine-learned coarse-grained (CG) models often suffer from noisy training data, limiting their accuracy and transferability. We propose a method to generate low-noise training data based on the potential of mean force by constraining CG beads during atomistic simulations and accumulating time-averaged forces. Implemented within the neuroevolution potential (NEP) framework, our approach achieves training accuracy comparable to atomistic models trained on density functional theory data. For liquid water, the NEP-CG model accurately reproduces densities from 1 bar to 1 GPa, successfully extrapolating beyond the 0.5 GPa training limit, with a virial correction essential for the correct equation of state. For an anisotropic C_{60} monolayer, distinguishing crystallographically distinct bead types reduces stress errors by an order of magnitude and captures directional thermal conductivity. We further introduce a multiscale NEP-AACG model integrating all-atom (AA) and CG degrees of freedom, demonstrated for gold nanowire fracture at an experimentally relevant strain rate. Computational speeds for NEP-CG models reach hundreds to thousands of ns/day using a single consumer-grade GPU. This work provides a robust framework for constructing accurate, transferable, and efficient CG models across diverse systems.

Recent progress in image generation has sparked research into controlling these models through condition signals, with various methods addressing specific challenges in conditional generation. Instead of proposing another specialized technique, we introduce a simple, unified framework to handle diverse conditional generation tasks involving a specific image-condition correlation. By learning a joint distribution over a correlated image pair (e.g. image and depth) with a diffusion model, our approach enables versatile capabilities via different inference-time sampling schemes, including controllable image generation (e.g. depth to image), estimation (e.g. image to depth), signal guidance, joint generation (image & depth), and coarse control. Previous attempts at unification often introduce significant complexity through multi-stage training, architectural modification, or increased parameter counts. In contrast, our simple formulation requires a single, computationally efficient training stage, maintains the standard model input, and adds minimal learned parameters (15% of the base model). Moreover, our model supports additional capabilities like non-spatially aligned and coarse conditioning. Extensive results show that our single model can produce comparable results with specialized methods and better results than prior unified methods. We also demonstrate that multiple models can be effectively combined for multi-signal conditional generation.

Machine learning for differential equations paves the way for computationally efficient alternatives to numerical solvers, with potentially broad impacts in science and engineering. Though current algorithms typically require simulated training data tailored to a given setting, one may instead wish to learn useful information from heterogeneous sources, or from real dynamical systems observations that are messy or incomplete. In this work, we learn general-purpose representations of PDEs from heterogeneous data by implementing joint embedding methods for self-supervised learning (SSL), a framework for unsupervised representation learning that has had notable success in computer vision. Our representation outperforms baseline approaches to invariant tasks, such as regressing the coefficients of a PDE, while also improving the time-stepping performance of neural solvers. We hope that our proposed methodology will prove useful in the eventual development of general-purpose foundation models for PDEs.

The optimization of the latents and parameters of diffusion models with respect to some differentiable metric defined on the output of the model is a challenging and complex problem. The sampling for diffusion models is done by solving either the probability flow ODE or diffusion SDE wherein a neural network approximates the score function allowing a numerical ODE/SDE solver to be used. However, naive backpropagation techniques are memory intensive, requiring the storage of all intermediate states, and face additional complexity in handling the injected noise from the diffusion term of the diffusion SDE. We propose a novel family of bespoke ODE solvers to the continuous adjoint equations for diffusion models, which we call AdjointDEIS. We exploit the unique construction of diffusion SDEs to further simplify the formulation of the continuous adjoint equations using exponential integrators. Moreover, we provide convergence order guarantees for our bespoke solvers. Significantly, we show that continuous adjoint equations for diffusion SDEs actually simplify to a simple ODE. Lastly, we demonstrate the effectiveness of AdjointDEIS for guided generation with an adversarial attack in the form of the face morphing problem. Our code will be released on our project page https://zblasingame.github.io/AdjointDEIS/

Learning physical models from spatiotemporal data requires simulating systems of partial differential equations (PDEs) and differentiating through their solution. Upon spatial discretization, these models give rise to stiff dynamical systems that require repeatedly solving large, sparse linear systems. Traditional scientific computing frameworks are largely CPU-based and require problem-specific tuning to accelerate, scale, and differentiate. In this work, we introduce diff-soup, a differentiable, sparse-oriented, unified PDE suite for GPU-native simulation and inference of large, stiff dynamical systems. Built in JAX, diff-soup provides 1) a fully differentiable design for problems with sparse structure, 2) scaling to large problems through the NVIDIA cuDSS sparse direct solver with model and data multi-GPU parallelism, and 3) end-to-end PDE-constrained optimization, from classical statistical inference to embedded deep learning. On stiff PDE benchmarks, diff-soup outperforms established CPU- and GPU-based frameworks by one to two orders of magnitude in both forward solves and gradients. We demonstrate both a classical Bayesian inference workflow, identifying constitutive relationships, and a modern deep learning workflow, training a neural field for the catalyst activity of a three-dimensional packed bed reactor. We provide diff-soup as an open-source repository to facilitate research in computational science and engineering.

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.

Diffusion models are powerful generative models that allow for precise control over the characteristics of the generated samples. While these diffusion models trained on large datasets have achieved success, there is often a need to introduce additional controls in downstream fine-tuning processes, treating these powerful models as pre-trained diffusion models. This work presents a novel method based on reinforcement learning (RL) to add such controls using an offline dataset comprising inputs and labels. We formulate this task as an RL problem, with the classifier learned from the offline dataset and the KL divergence against pre-trained models serving as the reward functions. Our method, CTRL (Conditioning pre-Trained diffusion models with Reinforcement Learning), produces soft-optimal policies that maximize the abovementioned reward functions. We formally demonstrate that our method enables sampling from the conditional distribution with additional controls during inference. Our RL-based approach offers several advantages over existing methods. Compared to classifier-free guidance, it improves sample efficiency and can greatly simplify dataset construction by leveraging conditional independence between the inputs and additional controls. Additionally, unlike classifier guidance, it eliminates the need to train classifiers from intermediate states to additional controls. The code is available at https://github.com/zhaoyl18/CTRL.

Data-driven deep learning models are transforming global weather forecasting. It is an open question if this success can extend to climate modeling, where the complexity of the data and long inference rollouts pose significant challenges. Here, we present the first conditional generative model that produces accurate and physically consistent global climate ensemble simulations by emulating a coarse version of the United States' primary operational global forecast model, FV3GFS. Our model integrates the dynamics-informed diffusion framework (DYffusion) with the Spherical Fourier Neural Operator (SFNO) architecture, enabling stable 100-year simulations at 6-hourly timesteps while maintaining low computational overhead compared to single-step deterministic baselines. The model achieves near gold-standard performance for climate model emulation, outperforming existing approaches and demonstrating promising ensemble skill. This work represents a significant advance towards efficient, data-driven climate simulations that can enhance our understanding of the climate system and inform adaptation strategies.

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

While diffusion models achieve state-of-the-art generation quality, they still suffer from computationally expensive sampling. Recent works address this issue with gradient-based optimization methods that distill a few-step ODE diffusion solver from the full sampling process, reducing the number of function evaluations from dozens to just a few. However, these approaches often rely on intricate training techniques and do not explicitly focus on preserving fine-grained details. In this paper, we introduce the Generalized Solver: a simple parameterization of the ODE sampler that does not require additional training tricks and improves quality over existing approaches. We further combine the original distillation loss with adversarial training, which mitigates artifacts and enhances detail fidelity. We call the resulting method the Generalized Adversarial Solver and demonstrate its superior performance compared to existing solver training methods under similar resource constraints. Code is available at https://github.com/3145tttt/GAS.

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

Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning models have substantially accelerated MD by providing inexpensive predictions of the forces, but they remain constrained to minuscule time integration steps, which are required by the fast time scale of atomic motion. In this work, we propose FlashMD, a method to predict the evolution of positions and momenta over strides that are between one and two orders of magnitude longer than typical MD time steps. We incorporate considerations on the mathematical and physical properties of Hamiltonian dynamics in the architecture, generalize the approach to allow the simulation of any thermodynamic ensemble, and carefully assess the possible failure modes of such a long-stride MD approach. We validate FlashMD's accuracy in reproducing equilibrium and time-dependent properties, using both system-specific and general-purpose models, extending the ability of MD simulation to reach the long time scales needed to model microscopic processes of high scientific and technological relevance.

Diffusion-based generative processes, formulated as differential equation solving, frequently balance computational speed with sample quality. Our theoretical investigation of ODE- and SDE-based solvers reveals complementary weaknesses: ODE solvers accumulate irreducible gradient error along deterministic trajectories, while SDE methods suffer from amplified discretization errors when the step budget is limited. Building upon this insight, we introduce AdaSDE, a novel single-step SDE solver that aims to unify the efficiency of ODEs with the error resilience of SDEs. Specifically, we introduce a single per-step learnable coefficient, estimated via lightweight distillation, which dynamically regulates the error correction strength to accelerate diffusion sampling. Notably, our framework can be integrated with existing solvers to enhance their capabilities. Extensive experiments demonstrate state-of-the-art performance: at 5 NFE, AdaSDE achieves FID scores of 4.18 on CIFAR-10, 8.05 on FFHQ and 6.96 on LSUN Bedroom. Codes are available in https://github.com/WLU-wry02/AdaSDE.

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.

Model-free diffusion planners have shown great promise for robot motion planning, but practical robotic systems often require combining them with model-based optimization modules to enforce constraints, such as safety. Naively integrating these modules presents compatibility challenges when diffusion's multi-modal outputs behave adversarially to optimization-based modules. To address this, we introduce Joint Model-based Model-free Diffusion (JM2D), a novel generative modeling framework. JM2D formulates module integration as a joint sampling problem to maximize compatibility via an interaction potential, without additional training. Using importance sampling, JM2D guides modules outputs based only on evaluations of the interaction potential, thus handling non-differentiable objectives commonly arising from non-convex optimization modules. We evaluate JM2D via application to aligning diffusion planners with safety modules on offline RL and robot manipulation. JM2D significantly improves task performance compared to conventional safety filters without sacrificing safety. Further, we show that conditional generation is a special case of JM2D and elucidate key design choices by comparing with SOTA gradient-based and projection-based diffusion planners. More details at: https://jm2d-corl25.github.io/.

Differential equations in general and neural ODEs in particular are an essential technique in continuous-time system identification. While many deterministic learning algorithms have been designed based on numerical integration via the adjoint method, many downstream tasks such as active learning, exploration in reinforcement learning, robust control, or filtering require accurate estimates of predictive uncertainties. In this work, we propose a novel approach towards estimating epistemically uncertain neural ODEs, avoiding the numerical integration bottleneck. Instead of modeling uncertainty in the ODE parameters, we directly model uncertainties in the state space. Our algorithm - distributional gradient matching (DGM) - jointly trains a smoother and a dynamics model and matches their gradients via minimizing a Wasserstein loss. Our experiments show that, compared to traditional approximate inference methods based on numerical integration, our approach is faster to train, faster at predicting previously unseen trajectories, and in the context of neural ODEs, significantly more accurate.

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

Solving time-dependent parametric partial differential equations (PDEs) is challenging, as models must adapt to variations in parameters such as coefficients, forcing terms, and boundary conditions. Data-driven neural solvers either train on data sampled from the PDE parameters distribution in the hope that the model generalizes to new instances or rely on gradient-based adaptation and meta-learning to implicitly encode the dynamics from observations. This often comes with increased inference complexity. Inspired by the in-context learning capabilities of large language models (LLMs), we introduce Zebra, a novel generative auto-regressive transformer designed to solve parametric PDEs without requiring gradient adaptation at inference. By leveraging in-context information during both pre-training and inference, Zebra dynamically adapts to new tasks by conditioning on input sequences that incorporate context trajectories or preceding states. This approach enables Zebra to flexibly handle arbitrarily sized context inputs and supports uncertainty quantification through the sampling of multiple solution trajectories. We evaluate Zebra across a variety of challenging PDE scenarios, demonstrating its adaptability, robustness, and superior performance compared to existing approaches.

Data-driven surrogate models improve the efficiency of simulating continuous dynamical systems, yet their autoregressive rollouts are often limited by instability and spectral blow-up. While global regularization techniques can enforce contractive dynamics, they uniformly damp high-frequency features, introducing a contraction-dissipation dilemma. Furthermore, long-horizon trajectory optimization methods that explicitly correct drift are bottlenecked by memory constraints. In this work, we propose Jacobian-Adaptive Weighting for Stability (JAWS), a probabilistic regularization strategy designed to mitigate these limitations. By framing operator learning as Maximum A Posteriori (MAP) estimation with spatially heteroscedastic uncertainty, JAWS dynamically modulates the regularization strength based on local physical complexity. This allows the model to enforce contraction in smooth regions to suppress noise, while relaxing constraints near singular features to preserve gradients, effectively realizing a behavior similar to numerical shock-capturing schemes. Experiments demonstrate that this spatially-adaptive prior serves as an effective spectral pre-conditioner, which reduces the base operator's burden of handling high-frequency instabilities. This reduction enables memory-efficient, short-horizon trajectory optimization to match or exceed the long-term accuracy of long-horizon baselines. Evaluated on the 1D viscous Burgers' equation, our hybrid approach improves long-term stability, shock fidelity, and out-of-distribution generalization while reducing training computational costs.

We study spectral approximations of the dynamic programming semigroup for finite-horizon optimal control on a connected compact Lie group G, and of the associated first-order Hamilton-Jacobi-Bellman equation. The Bellman operator is monotone and non-expansive in the supremum norm, while the Peter-Weyl decomposition of L^{2}(G), on which every Fourier method on G rests, is orthogonal, and the mismatch is quantitative. The natural sup-norm error recursion of the Galerkin iteration is amplified at every step by the Lebesgue constant of the spectral projection, which grows logarithmically on S^{1} and polynomially on compact Lie groups of rank one, including SO(3), and in computation the iteration violates elementary bounds within a few steps. We restore the dynamic programming structure at the discrete level by replacing the orthogonal projection with spectral filters of Markov type. An auxiliary heat-kernel/vanishing-viscosity scheme yields qualitative sup-norm convergence for Lipschitz data. The main result is a Fejér-type filter on G, finite-rank, positivity preserving and non-expansive, together with a convergence theorem at the rate O(sqrtδ+ε+1/(δN^2)) for Lipschitz data, where δ is the time step, N the spectral resolution and ε the viscosity. The viscosity may be zero, and the coupling δ=N^{-1} then gives the rate N^{-1/2}. The proof interprets the filter as a small random perturbation of the controlled dynamics, requires neither a priori regularity of the value function nor a consistency argument in the viscosity sense for the filtering step, and extends to a fully discrete realization based on positive cubature, with exact Wigner transport on SO(3). Numerical experiments confirm the predicted rates and filter bias and quantify the frame dependence of two chart-based baselines.

Growing biochemical systems are intrinsically noisy, with one important source of stochasticity arising from the discrete reaction events of the underlying biochemical network. Because growing systems do not generally admit stationary abundance distributions, it is unclear how to separate this intrinsic chemical noise from other sources of variability in population and single-cell data. Here we develop a large-deviation theory for exponentially growing stochastic chemical reaction networks by decomposing abundance into volume and composition. In these coordinates, balanced growth corresponds to a stable composition together with exponentially increasing volume. We show that composition fluctuations satisfy a large-deviation principle with speed equal to the volume of the growing system, and the corresponding quasipotential is selected by a solution of the contact Hamilton--Jacobi equation. We also derive a fluctuation theory for accumulated observables and show that their covariances decay with accumulated-volume, rather than with physical time. Applications to a minimal autocatalytic network and a coarse-grained cellular growth model demonstrate how the theory predicts composition quasipotentials, growth-rate fluctuations, and correlations between observables. The framework therefore provides a stochastic null model for single-cell heterogeneity generated by the intrinsic stochasticity of the underlying chemical reaction network.

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

Recovering governing Ordinary Differential Equations (ODEs) from data is a central challenge in modeling dynamical systems across scientific domains. Existing approaches cast discovery as a static inference problem over fixed datasets, assuming that the observed trajectories are sufficiently informative. However, dynamical systems evolve over large state spaces, and limited data can make multiple equations observationally indistinguishable, leading to identifiability gaps and the recovery of incorrect governing equations. To address this, we introduce LLM-ACES, or LLM-guided Active Closed-loop Equation Search, a closed-loop framework that jointly optimizes symbolic hypothesis construction and adaptive data acquisition. In LLM-ACES, a large language model (LLM) proposes operator priors that partition the large search space into distinct regions, within which candidate equations are fit to the observed data. The disagreement among these candidates guides the acquisition of informative trajectories, creating a feedback loop that iteratively refines both the hypothesis space and the discovered dynamics. On 122 ODE systems spanning ODEBench and ODEBase, LLM-ACES achieves the lowest median NMSE, outperforming state-of-the-art baselines by several orders of magnitude while achieving a high symbolic accuracy of 46.2% and 52.4%, respectively. Our analysis further shows that LLM-ACES is sample-efficient, achieving better performance with one-tenth the data. Furthermore, LLM-ACES's feedback-driven data acquisition makes it robust to noise and recovers the correct symbolic structure, while baselines introduce spurious terms that fit the data locally but obscure the true governing relationships.

In the physical world we inhabit, space and time are fundamentally continuous. However, existing machine learning paradigms for world modeling are largely confined to discrete-time prediction, thereby exhibiting significant inefficiency in capturing the dynamics of physical world. We introduce Physical-Time Flow (PT-Flow), a novel approach that learns a continuous latent velocity field operating in physical time. Crucially, the underlying dynamics of sequential data are parameterized by an ordinary differential equation (ODE) embedded in a well-structured representation space. Under this paradigm, the prediction of future can be recast as temporal integration via an ODE solver in the compressed latent space. Building upon PT-Flow, we construct ODEWorld, a continuous-time latent world model that is both efficient and versatile. By extracting time-variant features and enforcing ODE properties on both the dynamical representation space and the latent velocity field, ODEWorld effectively addresses the long-standing representation collapse issue in latent world model literature. This also enables high-quality image reconstruction even after long-horizon prediction. Moreover, its continuous nature allows for arbitrary temporal resolution and even backward prediction, which is impossible for most discrete-time models. Lastly, ODEWorld can provide rich planning-oriented information to facilitate downstream policy learning. Comprehensive experiments demonstrate that ODEWorld successfully reconciles planning-conducive dynamics abstraction with visual realism, excelling in both video generation and robotic control. https://dstate.github.io/odeworld_website/{Project Website}.

Recent work on the sequence universality of State Space Models (SSMs) has introduced efficient, maximally expressive continuous-time approaches for time-series modelling. While these works focus on discriminative settings, we extend this perspective to generative time-series modelling by proving that maximally expressive Structured Linear Controlled Differential Equations (SLiCEs) are universal time-series generators, in the sense that they can approximate the induced path laws of continuous causal pushforwards on compact latent sets in W_infty. Building on these theoretical results, we propose Generative SLiCEs (G-SLiCEs), a maximally expressive continuous-time model for flow matching on path-space. Empirically, we show that expressivity improves performance in probabilistic forecasting and downstream tasks, while retaining the advantages of continuous-time models such as generalising to arbitrary observation grids. This is particularly beneficial for irregular grids, where fixed-grid models often struggle.

Diffusion models (DMs) have achieved state-of-the-art generative performance but suffer from high sampling latency due to their sequential denoising nature. Existing solver-based acceleration methods often face significant image quality degradation under a low-latency budget, primarily due to accumulated truncation errors arising from the inability to capture high-curvature trajectory segments. In this paper, we propose the Ensemble Parallel Direction solver (dubbed as EPD-Solver), a novel ODE solver that mitigates these errors by incorporating multiple parallel gradient evaluations in each step. Motivated by the geometric insight that sampling trajectories are largely confined to a low-dimensional manifold, EPD-Solver leverages the Mean Value Theorem for vector-valued functions to approximate the integral solution more accurately. Importantly, since the additional gradient computations are independent, they can be fully parallelized, preserving low-latency sampling nature. We introduce a two-stage optimization framework. Initially, EPD-Solver optimizes a small set of learnable parameters via a distillation-based approach. We further propose a parameter-efficient Reinforcement Learning (RL) fine-tuning scheme that reformulates the solver as a stochastic Dirichlet policy. Unlike traditional methods that fine-tune the massive backbone, our RL approach operates strictly within the low-dimensional solver space, effectively mitigating reward hacking while enhancing performance in complex text-to-image (T2I) generation tasks. In addition, our method is flexible and can serve as a plugin (EPD-Plugin) to improve existing ODE samplers.

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

We present a neural framework for learning conditional optimal transport (OT) maps between probability distributions. Our approach introduces a conditioning mechanism capable of processing both categorical and continuous conditioning variables simultaneously. At the core of our method lies a hypernetwork that generates transport layer parameters based on these inputs, creating adaptive mappings that outperform simpler conditioning methods. Comprehensive ablation studies demonstrate the superior performance of our method over baseline configurations. Furthermore, we showcase an application to global sensitivity analysis, offering high performance in computing OT-based sensitivity indices. This work advances the state-of-the-art in conditional optimal transport, enabling broader application of optimal transport principles to complex, high-dimensional domains such as generative modeling and black-box model explainability.

The entropic fictitious play (EFP) is a recently proposed algorithm that minimizes the sum of a convex functional and entropy in the space of measures -- such an objective naturally arises in the optimization of a two-layer neural network in the mean-field regime. In this work, we provide a concise primal-dual analysis of EFP in the setting where the learning problem exhibits a finite-sum structure. We establish quantitative global convergence guarantees for both the continuous-time and discrete-time dynamics based on properties of a proximal Gibbs measure introduced in Nitanda et al. (2022). Furthermore, our primal-dual framework entails a memory-efficient particle-based implementation of the EFP update, and also suggests a connection to gradient boosting methods. We illustrate the efficiency of our novel implementation in experiments including neural network optimization and image synthesis.

Coarse-guided visual generation, which synthesizes fine visual samples from degraded or low-fidelity coarse references, is essential for various real-world applications. While training-based approaches are effective, they are inherently limited by high training costs and restricted generalization due to paired data collection. Accordingly, recent training-free works propose to leverage pretrained diffusion models and incorporate guidance during the sampling process. However, these training-free methods either require knowing the forward (fine-to-coarse) transformation operator, e.g., bicubic downsampling, or are difficult to balance between guidance and synthetic quality. To address these challenges, we propose a novel guided method by using the h-transform, a tool that can constrain stochastic processes (e.g., sampling process) under desired conditions. Specifically, we modify the transition probability at each sampling timestep by adding to the original differential equation with a drift function, which approximately steers the generation toward the ideal fine sample. To address unavoidable approximation errors, we introduce a noise-level-aware schedule that gradually de-weights the term as the error increases, ensuring both guidance adherence and high-quality synthesis. Extensive experiments across diverse image and video generation tasks demonstrate the effectiveness and generalization of our method.

Partial differential equations (PDEs) are foundational to modeling in science and engineering, but constructing reliable numerical solvers remains labor-intensive, demanding expert knowledge of discretization schemes, stability conditions, and boundary treatments. Recent work has begun to frame PDE solving as a code-generation task for large language models (LLMs), yet existing approaches operate primarily at inference time: relying on prompting, debugging, self-refinement, and test-time scaling rather than adapting the model itself. In parallel, reinforcement learning with verifiable rewards has emerged as a post-training paradigm for code and math reasoning, but its verifiers are typically binary: a compiler runs, or a test passes. Such signals discard the graded structure of scientific correctness, where two solvers may both execute and yet differ in solution accuracy by orders of magnitude. In this work, we introduce RLVP: Reinforcement Learning with Verifiable Physics, an RL post-training framework for multi-PDE solver code generation. RLVP addresses this verifiability gap with a hybrid verifier: hard program-validity checks ensure executability, while continuous physics rewards score function-space accuracy and PDE-residual consistency. A single policy is post-trained across diverse PDE families spanning hyperbolic, parabolic, elliptic, and incompressible-flow systems. RLVP improves over both pre-trained and supervised-only baselines on PDE benchmarks, and shows zero-shot improvement transfer to held-out PDEs. We show that a smaller LLM post-trained with RLVP can outperform prompting a frontier model on in-distribution PDE solver generation. The trained policy shows evidence of compositionality in numerical motifs: it recombines stencils, time-stepping schemes, and boundary-handling primitives learned from the PDEs used in training into generated solvers for unseen PDE problems.

To measure the difference between two probability distributions, referred to as the source and target, respectively, we exploit both the chain rule and Bayes' theorem to construct conditional transport (CT), which is constituted by both a forward component and a backward one. The forward CT is the expected cost of moving a source data point to a target one, with their joint distribution defined by the product of the source probability density function (PDF) and a source-dependent conditional distribution, which is related to the target PDF via Bayes' theorem. The backward CT is defined by reversing the direction. The CT cost can be approximated by replacing the source and target PDFs with their discrete empirical distributions supported on mini-batches, making it amenable to implicit distributions and stochastic gradient descent-based optimization. When applied to train a generative model, CT is shown to strike a good balance between mode-covering and mode-seeking behaviors and strongly resist mode collapse. On a wide variety of benchmark datasets for generative modeling, substituting the default statistical distance of an existing generative adversarial network with CT is shown to consistently improve the performance. PyTorch code is provided.

When do language diffusion models memorize their training data, and how to quantitatively assess their true generative regime? We address these questions by showing that Uniform-based Discrete Diffusion Models (UDDMs) fundamentally behave as Associative Memories (AMs) with emergent creative capabilities. The core idea of an AM is to reliably recover stored data points as memories by establishing distinct basins of attraction around them. Historically, models like Hopfield networks use an explicit energy function to guarantee these stable attractors. We broaden this perspective by leveraging the observation that energy is not strictly necessary, as basins of attraction can also be formed via conditional likelihood maximization. By evaluating token recovery of training and test examples, we identify in UDDMs a sharp memorization-to-generalization transition governed by the size of the training dataset: as it increases, basins around training examples shrink and basins around unseen test examples expand, until both later converge to the same level. Crucially, we can detect this transition using only the conditional entropy of predicted token sequences: memorization is characterized by vanishing conditional entropy, while in the generalization regime the conditional entropy of most tokens remains finite. Thus, conditional entropy offers a practical probe for the memorization-to-generalization transition in deployed models.

Diffusion models have been successful on a range of conditional generation tasks including molecular design and text-to-image generation. However, these achievements have primarily depended on task-specific conditional training or error-prone heuristic approximations. Ideally, a conditional generation method should provide exact samples for a broad range of conditional distributions without requiring task-specific training. To this end, we introduce the Twisted Diffusion Sampler, or TDS. TDS is a sequential Monte Carlo (SMC) algorithm that targets the conditional distributions of diffusion models through simulating a set of weighted particles. The main idea is to use twisting, an SMC technique that enjoys good computational efficiency, to incorporate heuristic approximations without compromising asymptotic exactness. We first find in simulation and in conditional image generation tasks that TDS provides a computational statistical trade-off, yielding more accurate approximations with many particles but with empirical improvements over heuristics with as few as two particles. We then turn to motif-scaffolding, a core task in protein design, using a TDS extension to Riemannian diffusion models. On benchmark test cases, TDS allows flexible conditioning criteria and often outperforms the state of the art.

Solving partial differential equations (PDEs) serves as a cornerstone for modeling complex dynamical systems. Recent progresses have demonstrated grand benefits of data-driven neural-based models for predicting spatiotemporal dynamics (e.g., tremendous speedup gain compared with classical numerical methods). However, most existing neural models rely on rich training data, have limited extrapolation and generalization abilities, and suffer to produce precise or reliable physical prediction under intricate conditions (e.g., irregular mesh or geometry, complex boundary conditions, diverse PDE parameters, etc.). To this end, we propose a new graph learning approach, namely, Physics-encoded Message Passing Graph Network (PhyMPGN), to model spatiotemporal PDE systems on irregular meshes given small training datasets. Specifically, we incorporate a GNN into a numerical integrator to approximate the temporal marching of spatiotemporal dynamics for a given PDE system. Considering that many physical phenomena are governed by diffusion processes, we further design a learnable Laplace block, which encodes the discrete Laplace-Beltrami operator, to aid and guide the GNN learning in a physically feasible solution space. A boundary condition padding strategy is also designed to improve the model convergence and accuracy. Extensive experiments demonstrate that PhyMPGN is capable of accurately predicting various types of spatiotemporal dynamics on coarse unstructured meshes, consistently achieves the state-of-the-art results, and outperforms other baselines with considerable gains.

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.

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.

Precipitation nowcasting aims to forecast short-term radar echo sequences for extreme weather warning, where both prediction fidelity and inference efficiency are critical for real-world deployment. However, diffusion-based models, despite their strong generative capability, suffer from slow inference due to multi-step sampling trajectories, limiting their practical usability. Conditional Flow Matching (CFM) improves efficiency via straightened trajectories, but relies on latent space compression, which inevitably discards high-frequency physical details and degrades fine-grained prediction quality. To address these limitations, we propose PixelFlowCast, a two-stage probabilistic forecasting framework that achieves both high-efficiency and high-fidelity prediction without latent compression. Specifically, in the first stage, a deterministic model first produces coarse forecasts to capture global evolution trends. In the subsequent stage, the proposed KANCondNet extracts deep spatiotemporal evolution features to provide accurate conditional guidance. Based on this, a latent-free, few-step Pixel Mean Flows (PMF) predictor employs an x-prediction mechanism to generate high-quality predictions, effectively preserving fine-grained structures while maintaining fast inference. Experiments on the publicly available SEVIR dataset demonstrate that PixelFlowCast outperforms existing mainstream methods in both prediction accuracy and inference efficiency, particularly for long sequence forecasting, highlighting its strong potential for real-world operational deployment.

Designing sampling algorithms for multimodal targets that remain stable under refinement of the finite-dimensional approximation of an underlying function-space problem is a central challenge. Annealed Langevin dynamics (ALD) is a natural alternative to classical Langevin in this context, since it is often observed to improve exploration across modes. Yet a gap remains between its empirical success and existing theory: under which conditions can ALD be guaranteed to remain stable across dimensions? In this paper, we bridge this gap by providing a uniform-in-dimension analysis of continuous-time ALD for Gaussian-mixture targets. Along an explicit annealing path obtained by gradually removing Gaussian smoothing from the target, we identify spectral conditions linking the smoothing covariance to the component covariances under which ALD achieves a prescribed accuracy in Kullback-Leibler divergence within a dimension-uniform time horizon. We then establish stability in a perturbative regime with imperfect initialization and approximate scores. Under a misspecified-mixture score model, we show that preconditioning ALD with an operator whose spectrum decays sufficiently fast prevents error terms from accumulating across coordinates and thereby preserves dimension-uniform control.

Diffusion models have demonstrated remarkable generation quality but at the cost of numerous function evaluations. Recently, advanced ODE-based solvers have been developed to mitigate the substantial computational demands of reverse-diffusion solving under limited sampling steps. However, these solvers, heavily inspired by Adams-like multistep methods, rely solely on t-related Lagrange interpolation. We show that t-related Lagrange interpolation is suboptimal for diffusion model and reveal a compact search space comprised of time steps and solver coefficients. Building on our analysis, we propose a novel differentiable solver search algorithm to identify more optimal solver. Equipped with the searched solver, rectified-flow models, e.g., SiT-XL/2 and FlowDCN-XL/2, achieve FID scores of 2.40 and 2.35, respectively, on ImageNet256 with only 10 steps. Meanwhile, DDPM model, DiT-XL/2, reaches a FID score of 2.33 with only 10 steps. Notably, our searched solver outperforms traditional solvers by a significant margin. Moreover, our searched solver demonstrates generality across various model architectures, resolutions, and model sizes.

Solving time-dependent parametric partial differential equations (PDEs) remains a fundamental challenge for neural solvers, particularly when generalizing across a wide range of physical parameters and dynamics. When data is uncertain or incomplete-as is often the case-a natural approach is to turn to generative models. We introduce ENMA, a generative neural operator designed to model spatio-temporal dynamics arising from physical phenomena. ENMA predicts future dynamics in a compressed latent space using a generative masked autoregressive transformer trained with flow matching loss, enabling tokenwise generation. Irregularly sampled spatial observations are encoded into uniform latent representations via attention mechanisms and further compressed through a spatio-temporal convolutional encoder. This allows ENMA to perform in-context learning at inference time by conditioning on either past states of the target trajectory or auxiliary context trajectories with similar dynamics. The result is a robust and adaptable framework that generalizes to new PDE regimes and supports one-shot surrogate modeling of time-dependent parametric PDEs.

The Latent Stochastic Differential Equation (SDE) is a powerful tool for time series and sequence modeling. However, training Latent SDEs typically relies on adjoint sensitivity methods, which depend on simulation and backpropagation through approximate SDE solutions, which limit scalability. In this work, we propose SDE Matching, a new simulation-free method for training Latent SDEs. Inspired by modern Score- and Flow Matching algorithms for learning generative dynamics, we extend these ideas to the domain of stochastic dynamics for time series and sequence modeling, eliminating the need for costly numerical simulations. Our results demonstrate that SDE Matching achieves performance comparable to adjoint sensitivity methods while drastically reducing computational complexity.

Physics-informed neural solvers often struggle with multiscale behavior and sharp gradients due to the use of global approximation spaces and nonconvex training. We introduce AB-PIELM, an adaptive-basis physics-informed extreme learning machine that combines domain decomposition with joint optimisation of spatial and spectral hyperparameters while retaining deterministic normal-equation training. The method adapts both the number and placement of subdomains and the locality of radial basis functions, enabling problem-dependent allocation of representational capacity without modifying the underlying solver. Experiments on oscillatory function approximation and singularly perturbed advection-diffusion equations demonstrate accurate solutions across a wide range of stiffness regimes while using substantially fewer neurons than existing neural and PIELM-based approaches. The learned hyperparameters are interpretable, concentrating resolution near sharp gradients. The framework also supports inverse problems, successfully recovering diffusion coefficients from sparse noisy observations using Bayesian optimisation. These results indicate that adaptive-basis PIELM formulations provide an efficient and stable alternative to gradient-trained neural PDE solvers and naturally extend to broader classes of differential equations.

Autoregressive learning of time-stepping operators provides an effective approach to data-driven partial differential equation (PDE) simulation, yet for conservation laws, they face a fundamental challenge: learned updates may violate global conservation over long rollouts. For the important subclass of mass-conservation-type equations, the problem is compounded by inherent physical bounds (e.g., nonnegativity or concentrations in [0,1]) whose violation further destabilizes predictions. We introduce FluxNet, which learns cumulative transport amounts representing the total conserved quantity redistributed between each cell and a configurable neighborhood over the full surrogate interval. A conservative update guarantees exact discrete conservation by construction; modular capacity-constrained transport heads (L, U, and D) enforce lower bounds, upper bounds, or near-zero dual-bound violations through architectural design. Unlike flux-rate surrogates that require temporal integration and thus inherit CFL constraints, FluxNet involves no such integration; configurable transport neighborhoods enable large-timestep prediction at full spatial resolution. Ghost cells extend the framework to non-periodic boundaries. Experiments on four benchmarks (1D convection--diffusion, 2D shallow water, 1D traffic flow, 2D Cahn--Hilliard) demonstrate exact conservation, structural bound preservation, architecture modularity, and superior stability over flux-rate surrogates at large temporal strides. The code is publicly available at: https://github.com/Lan-zs/FluxNet.

Probabilistic weather forecasting requires not only accurate trajectories, but calibrated distributions over plausible atmospheric futures. Recent data-driven systems have achieved remarkable deterministic skill, and diffusion-based ensemble forecasters have substantially improved sample realism and uncertainty quantification. However, their inference cost scales with forecast horizon, ensemble size, and the number of denoising steps required for each transition, making large operational ensembles expensive. To address this, we present Tyche, a one-step conditional flow model for efficient probabilistic weather forecasting. Tyche models the conditional forecast distribution with a destination-aware average-velocity flow that maps Gaussian noise directly to future weather states in a single function evaluation (1-NFE). To make this one-step transport learnable in high-dimensional geophysical fields, we derive a JVP-regularized rectification objective that enforces temporal self-consistency across source and destination flow timesteps without explicitly forming Jacobians. The transport field is parameterized by an isotropic Swin-style transformer that preserves fine-scale spatial structure while remaining scalable on global grids. To improve ensemble reliability under autoregressive forecasting, we further introduce a rollout-based finetuning stage with curriculum CRPS calibration supervision. Experiments on ERA5 at 1.5^circ and 6-hour resolution show that our Tyche, using merely a single NFE, matches or exceeds the forecast skill and calibration of state-of-the-art multi-step generative baselines and the operational ECMWF IFS ensemble.

We introduce the concept of programmable feature engineering for time series modeling and propose a feature programming framework. This framework generates large amounts of predictive features for noisy multivariate time series while allowing users to incorporate their inductive bias with minimal effort. The key motivation of our framework is to view any multivariate time series as a cumulative sum of fine-grained trajectory increments, with each increment governed by a novel spin-gas dynamical Ising model. This fine-grained perspective motivates the development of a parsimonious set of operators that summarize multivariate time series in an abstract fashion, serving as the foundation for large-scale automated feature engineering. Numerically, we validate the efficacy of our method on several synthetic and real-world noisy time series datasets.

Deep generative models such as flow matching and diffusion models have shown great potential in learning complex distributions and dynamical systems, but often act as black-boxes, neglecting underlying physics. In contrast, physics-based simulation models described by ODEs/PDEs remain interpretable, but may have missing or unknown terms, unable to fully describe real-world observations. We bridge this gap with a novel grey-box method that integrates incomplete physics models directly into generative models. Our approach learns dynamics from observational trajectories alone, without ground-truth physics parameters, in a simulation-free manner that avoids scalability and stability issues of Neural ODEs. The core of our method lies in modelling a structured variational distribution within the flow matching framework, by using two latent encodings: one to model the missing stochasticity and multi-modal velocity, and a second to encode physics parameters as a latent variable with a physics-informed prior. Furthermore, we present an adaptation of the framework to handle second-order dynamics. Our experiments on representative ODE/PDE problems show that our method performs on par with or superior to fully data-driven approaches and previous grey-box baselines, while preserving the interpretability of the physics model. Our code is available at https://github.com/DMML-Geneva/VGB-DM.

Generating high-quality time series data has emerged as a critical research topic due to its broad utility in supporting downstream time series mining tasks. A major challenge lies in modeling the intrinsic stochasticity of temporal dynamics, as real-world sequences often exhibit random fluctuations and localized variations. While diffusion models have achieved remarkable success, their generation process is computationally inefficient, often requiring hundreds to thousands of expensive function evaluations per sample. Flow matching has emerged as a more efficient paradigm, yet its conventional ordinary differential equation (ODE)-based formulation fails to explicitly capture stochasticity, thereby limiting the fidelity of generated sequences. By contrast, stochastic differential equation (SDE) are naturally suited for modeling randomness and uncertainty. Motivated by these insights, we propose TimeFlow, a novel SDE-based flow matching framework that integrates a encoder-only architecture. Specifically, we design a component-wise decomposed velocity field to capture the multi-faceted structure of time series and augment the vanilla flow-matching optimization with an additional stochastic term to enhance representational expressiveness. TimeFlow is flexible and general, supporting both unconditional and conditional generation tasks within a unified framework. Extensive experiments across diverse datasets demonstrate that our model consistently outperforms strong baselines in generation quality, diversity, and efficiency.

Embedding nonlinear dynamical systems into artificial neural networks is a powerful new formalism for machine learning. By parameterizing ordinary differential equations (ODEs) as neural network layers, these Neural ODEs are memory-efficient to train, process time-series naturally and incorporate knowledge of physical systems into deep learning models. However, the practical applications of Neural ODEs are limited due to long inference times, because the outputs of the embedded ODE layers are computed numerically with differential equation solvers that can be computationally demanding. Here we show that mathematical model order reduction methods can be used for compressing and accelerating Neural ODEs by accurately simulating the continuous nonlinear dynamics in low-dimensional subspaces. We implement our novel compression method by developing Neural ODEs that integrate the necessary subspace-projection and interpolation operations as layers of the neural network. We validate our approach by comparing it to neuron pruning and SVD-based weight truncation methods from the literature in image and time-series classification tasks. The methods are evaluated by acceleration versus accuracy when adjusting the level of compression. On this spectrum, we achieve a favourable balance over existing methods by using model order reduction when compressing a convolutional Neural ODE. In compressing a recurrent Neural ODE, SVD-based weight truncation yields good performance. Based on our results, our integration of model order reduction with Neural ODEs can facilitate efficient, dynamical system-driven deep learning in resource-constrained applications.

Recent methods such as Score Distillation Sampling (SDS) and Variational Score Distillation (VSD) using 2D diffusion models for text-to-3D generation have demonstrated impressive generation quality. However, the long generation time of such algorithms significantly degrades the user experience. To tackle this problem, we propose DreamPropeller, a drop-in acceleration algorithm that can be wrapped around any existing text-to-3D generation pipeline based on score distillation. Our framework generalizes Picard iterations, a classical algorithm for parallel sampling an ODE path, and can account for non-ODE paths such as momentum-based gradient updates and changes in dimensions during the optimization process as in many cases of 3D generation. We show that our algorithm trades parallel compute for wallclock time and empirically achieves up to 4.7x speedup with a negligible drop in generation quality for all tested frameworks.

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

Score-based diffusion models, while achieving remarkable empirical performance, often suffer from low sampling speed, due to extensive function evaluations needed during the sampling phase. Despite a flurry of recent activities towards speeding up diffusion generative modeling in practice, theoretical underpinnings for acceleration techniques remain severely limited. In this paper, we design novel training-free algorithms to accelerate popular deterministic (i.e., DDIM) and stochastic (i.e., DDPM) samplers. Our accelerated deterministic sampler converges at a rate O(1/{T}^2) with T the number of steps, improving upon the O(1/T) rate for the DDIM sampler; and our accelerated stochastic sampler converges at a rate O(1/T), outperforming the rate O(1/T) for the DDPM sampler. The design of our algorithms leverages insights from higher-order approximation, and shares similar intuitions as popular high-order ODE solvers like the DPM-Solver-2. Our theory accommodates ell_2-accurate score estimates, and does not require log-concavity or smoothness on the target distribution.

Neural PDE solvers provide efficient surrogates for time-dependent physical systems, but autoregressive prediction over long horizons remains challenging because local errors can induce distribution shift and accumulate under recursive deployment. We develop a variational approach to this problem by introducing latent Markov dynamics in which physical states are represented by latent distributions and evolved through probabilistic transitions. The framework is formulated directly on function spaces and specialized to functional Gaussian models, where structured latent perturbations induce a spectral geometry and variational transition alignment regularizes the learned dynamics. We further analyze how these mechanisms affect autoregressive error propagation, providing a theoretical connection between variational training and long-horizon prediction. We instantiate the framework as the Variational Autoencoding Markov Operator (VAMO), which combines spatially resolved latent fields, structured Gaussian perturbations, and a neural-operator transition. Empirically, we demonstrate the effectiveness of VAMO on several fluid-dynamics benchmarks with prediction horizons extending substantially beyond those represented during training, where it consistently reduces error accumulation and improves rollout stability over several deterministic and noise-injection baselines. Overall, these results highlight variational modeling as a complementary approach to robust long-horizon neural PDE dynamics.

Diffusion models have achieved remarkable success in generative tasks but suffer from high computational costs due to their iterative sampling process and quadratic attention costs. Existing training-free acceleration strategies that reduce per-step computation cost, while effectively reducing sampling time, demonstrate low faithfulness compared to the original baseline. We hypothesize that this fidelity gap arises because (a) different prompts correspond to varying denoising trajectory, and (b) such methods do not consider the underlying ODE formulation and its numerical solution. In this paper, we propose Stability-guided Adaptive Diffusion Acceleration (SADA), a novel paradigm that unifies step-wise and token-wise sparsity decisions via a single stability criterion to accelerate sampling of ODE-based generative models (Diffusion and Flow-matching). For (a), SADA adaptively allocates sparsity based on the sampling trajectory. For (b), SADA introduces principled approximation schemes that leverage the precise gradient information from the numerical ODE solver. Comprehensive evaluations on SD-2, SDXL, and Flux using both EDM and DPM++ solvers reveal consistent ge 1.8times speedups with minimal fidelity degradation (LPIPS leq 0.10 and FID leq 4.5) compared to unmodified baselines, significantly outperforming prior methods. Moreover, SADA adapts seamlessly to other pipelines and modalities: It accelerates ControlNet without any modifications and speeds up MusicLDM by 1.8times with sim 0.01 spectrogram LPIPS.

Simulating and controlling physical systems described by partial differential equations (PDEs) are crucial tasks across science and engineering. Recently, diffusion generative models have emerged as a competitive class of methods for these tasks due to their ability to capture long-term dependencies and model high-dimensional states. However, diffusion models typically struggle with handling system states with abrupt changes and generalizing to higher resolutions. In this work, we propose Wavelet Diffusion Neural Operator (WDNO), a novel PDE simulation and control framework that enhances the handling of these complexities. WDNO comprises two key innovations. Firstly, WDNO performs diffusion-based generative modeling in the wavelet domain for the entire trajectory to handle abrupt changes and long-term dependencies effectively. Secondly, to address the issue of poor generalization across different resolutions, which is one of the fundamental tasks in modeling physical systems, we introduce multi-resolution training. We validate WDNO on five physical systems, including 1D advection equation, three challenging physical systems with abrupt changes (1D Burgers' equation, 1D compressible Navier-Stokes equation and 2D incompressible fluid), and a real-world dataset ERA5, which demonstrates superior performance on both simulation and control tasks over state-of-the-art methods, with significant improvements in long-term and detail prediction accuracy. Remarkably, in the challenging context of the 2D high-dimensional and indirect control task aimed at reducing smoke leakage, WDNO reduces the leakage by 33.2% compared to the second-best baseline. The code can be found at https://github.com/AI4Science-WestlakeU/wdno.git.

We address the problem of learning the dynamics of an unknown non-parametric system linking a target and a feature time series. The feature time series is measured on a sparse and irregular grid, while we have access to only a few points of the target time series. Once learned, we can use these dynamics to predict values of the target from the previous values of the feature time series. We frame this task as learning the solution map of a controlled differential equation (CDE). By leveraging the rich theory of signatures, we are able to cast this non-linear problem as a high-dimensional linear regression. We provide an oracle bound on the prediction error which exhibits explicit dependencies on the individual-specific sampling schemes. Our theoretical results are illustrated by simulations which show that our method outperforms existing algorithms for recovering the full time series while being computationally cheap. We conclude by demonstrating its potential on real-world epidemiological data.

Despite their ubiquity throughout science and engineering, only a handful of partial differential equations (PDEs) have analytical, or closed-form solutions. This motivates a vast amount of classical work on numerical simulation of PDEs and more recently, a whirlwind of research into data-driven techniques leveraging machine learning (ML). A recent line of work indicates that a hybrid of classical numerical techniques and machine learning can offer significant improvements over either approach alone. In this work, we show that the choice of the numerical scheme is crucial when incorporating physics-based priors. We build upon Fourier-based spectral methods, which are known to be more efficient than other numerical schemes for simulating PDEs with smooth and periodic solutions. Specifically, we develop ML-augmented spectral solvers for three common PDEs of fluid dynamics. Our models are more accurate (2-4x) than standard spectral solvers at the same resolution but have longer overall runtimes (~2x), due to the additional runtime cost of the neural network component. We also demonstrate a handful of key design principles for combining machine learning and numerical methods for solving PDEs.

In the context of science, the well-known adage "a picture is worth a thousand words" might well be "a model is worth a thousand datasets." In this manuscript we introduce the SciML software ecosystem as a tool for mixing the information of physical laws and scientific models with data-driven machine learning approaches. We describe a mathematical object, which we denote universal differential equations (UDEs), as the unifying framework connecting the ecosystem. We show how a wide variety of applications, from automatically discovering biological mechanisms to solving high-dimensional Hamilton-Jacobi-Bellman equations, can be phrased and efficiently handled through the UDE formalism and its tooling. We demonstrate the generality of the software tooling to handle stochasticity, delays, and implicit constraints. This funnels the wide variety of SciML applications into a core set of training mechanisms which are highly optimized, stabilized for stiff equations, and compatible with distributed parallelism and GPU accelerators.

Diffusion models generating images conditionally on text, such as Dall-E 2 and Stable Diffusion, have recently made a splash far beyond the computer vision community. Here, we tackle the related problem of generating point clouds, both unconditionally, and conditionally with images. For the latter, we introduce a novel geometrically-motivated conditioning scheme based on projecting sparse image features into the point cloud and attaching them to each individual point, at every step in the denoising process. This approach improves geometric consistency and yields greater fidelity than current methods relying on unstructured, global latent codes. Additionally, we show how to apply recent continuous-time diffusion schemes. Our method performs on par or above the state of art on conditional and unconditional experiments on synthetic data, while being faster, lighter, and delivering tractable likelihoods. We show it can also scale to diverse indoors scenes.

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

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.