Discretization

Multi-Modal Motion Planning (M$^3$P) requires joint reasoning over continuous motions and discrete mode transitions, making it difficult to solve efficiently. For instance, a bipedal robot may walk to a target location and then use its arms to grasp an object. This scenario captures both mode transitions and continuous dynamics, yielding feasible paths that neither purely discrete nor continuous planners can handle. While Mixed-Integer Programming (MIP) offers a principled framework, constructing tractable formulations for non-convex problems is typically manual and domain-specific, especially in the approximate, discretization-based MIP regime needed for non-convex robotic tasks. We propose M$^3$P-R1, a reinforcement learning method that fine-tunes large language models (LLMs) to decompose M$^3$P tasks into MIP variables, constraints, and objectives. Instead of directly outputting answers, which are often prone to hallucination, the model generates executable Python code using MIP optimization libraries and constraint interfaces. This enables solver-backed execution for robust and verifiable solutions. Trained with an outcome-driven reward against the solver, M$^3$P-R1 learns to compose modality-level discretization primitives and synthesize cross-modal coupling constraints, producing executable MIP programs for complex M$^3$P tasks.

Adaptive meshes enable neural operators for partial differential equations (PDEs) to allocate spatial samples and computation according to local physical structures. Existing approaches, however, mainly address where to compute, with less attention to how information should interact after node relocation. Mesh adaptation changes local sampling scales, neighborhood structures, and geometric contexts, so representations formed at different nodes may not be directly comparable. Direct aggregation can therefore entangle physical variation with discretization-induced representation variation. Because allocation and interaction are jointly optimized through the same output objective, their individual roles are also difficult to distinguish from final errors alone. We introduce operator readability, requiring an adaptive operator to account for and test why computation is allocated to particular locations and how representations interact under the resulting nonuniform discretization. Based on this principle, we propose the Gauge-Aware Adaptive Mesh Neural Operator (GA-AMNO). Physics-informed adaptive allocation answers where to compute, while geometry-conditioned low-rank Gauge transport maps source features into target representation contexts before aggregation, answering how to interact. This makes mesh-to-solver information exchange inspectable and intervenable. We establish sufficient conditions for representation-consistent aggregation and analyze approximate transport errors and continuity under topology-preserving mesh deformations. Experiments on five PDE benchmarks demonstrate improved predictive accuracy, while controlled interventions and geometric-mismatch analyses verify the roles of allocation and interaction and show that Gauge transport improves cross-discretization representation compatibility under strong geometric mismatch.

We present a framework for tracking topological features directly within continuous implicit models. Such models, including implicit neural representations (INRs) and multivariate functional approximations (MFAs), are increasingly adopted to represent scientific data without the resolution constraints of discrete grids. They offer compact, smooth, and differentiable representations of complex fields, enabling new opportunities for high-performance data storage, reconstruction, and analysis. Given a continuous implicit model, our method tracks the evolution of critical points by querying the model and its derivatives, thereby eliminating the need to resample onto a grid. This approach enables faithful feature tracking while avoiding discretization-induced artifacts such as aliasing. We demonstrate the generality of our framework across a range of implicit representations, including analytic functions, MFAs, and INRs, and show that it produces smooth, coherent critical point trajectories. By enabling feature tracking directly on continuous representations, our method supports a new class of feature-driven visualization workflows centered on implicit models.

Physics-Informed Neural Networks (PINNs) have recently emerged as a promising approach for solving Partial Differential Equations (PDEs), offering a meshfree alternative that integrates physical principles into the learning process. This presents a new paradigm compared to traditional discretization methods and purely data-driven machine learning techniques. While promising, PINNs are not a panacea; they inherit challenges such as spectral bias and unstable convergence. Moreover, their potential in seismology remains largely unexplored. In this work, we provide a robust and critical assessment of PINNs for solving the elastic wave equation in seismology. We investigate the performance of PINNs on problems with varying degrees of complexity across various seismic sources and parameter models, from constant to highly heterogeneous settings. A pivotal aspect of our work involves investigating whether embedding physical principles directly into the network architecture enhances convergence and accuracy. We test an extensive range of neural architecture designs, from unrestricted, uninformed PINNs to highly specialized ones. We find that integrating an understanding of wave physics into the network design significantly improves accuracy. For instance, introducing a custom wavelet or plane wave layer, coupled with encoder and decoder layers, consistently yields a relative $L_2$ error approximately half that of the standard PINN, as evidenced across numerous experiments. We further demonstrate that this novel architecture enhances accuracy when applied to the acoustic wave equation, underlying the versatility of our network. Another key contribution of our research is the successful conditioning of PINNs on seismic source locations. This signifies a considerable advancement towards rapid seismic hazard detection and seismic analysis.

Physics-informed neural networks (PINNs) represent a growing frontier in using artificial intelligence to solve partial differential equations (PDEs). Automatic differentiation (AD) plays a central role in this paradigm, which is mesh-free and replaces traditional iterative solvers with gradient-based optimization in continuous space. However, the inherent limitations of AD, particularly in handling higher-order derivatives and discontinuous solutions, pose significant challenges for complex problems. This has motivated a growing number of researchers to explore discretization-based constraints as an alternative path. Yet, the respective applicability of these two paradigms remains largely unexplored. In this work, we conduct systematic experiments across a wide spectrum of problems, from simple linear Poisson to high-Mach hypersonic flows with strong discontinuities. Through a rigorous decomposition of approximation, optimization, and truncation errors, we systematically elucidate the fundamental trade-offs and error-governing mechanisms of both paradigms, as well as two representative network architectures: multi-layer perceptron (MLP) and graph neural network (GNN). Our results reveal a consistent trend: as nonlinearity strengthens, the accuracy advantage of discretization-based constraints becomes increasingly pronounced, with smaller optimization errors compensating for the truncation errors. Moreover, the more complex the nonlinearity and boundary conditions, the greater the advantage of GNN over MLP. These insights offer a robust practical guideline for configuring neural PDE solvers in demanding engineering applications. Our source data and code are available at https://github.com/guoxing0809/neuropde_analysis.

We study masking diffusion for discrete sampling and introduce a path-resolved measure of data geometry called the \emph{unmasking growth complexity} ({\textsf{UGC}\xspace}). Its local increments directly control Kullback--Leibler (KL) discretization error, yielding a unified analysis of Bernoulli-subset and fixed-cardinality unmasking schemes. In log-reveal-odds coordinates, this structure yields optimized single-block and multi-block schedules, and quantifies the gains from adapting computational effort to data geometry. Crucially, we show how {\textsf{UGC}\xspace} increments can be estimated from samples via KL increments along coupled reveal trajectories. This leads to \emph{certified-optimal} samplers that achieve a prescribed KL error with high probability and iteration complexity within a constant factor of the corresponding oracle procedure. Collapsing the \ugc path yields the aggregate {\textsf{UGC}\xspace} mass, which connects to classical multivariate dependence measures and complexity measures from previous analyses of discrete diffusion. In the fine-partition limit, the squared integral of the square-root {\textsf{UGC}\xspace} density determines the sharp leading-order optimal Euler discretization error. Examples exhibit substantial dimension-dependent gains over coarse schedules, including $\widetildeΩ(\sqrt{d})$ improvements achievable with a constant number of adaptively placed blocks.

Fourier neural operators (FNOs) provide efficient nonlocal spectral learning, but varying geometries and independently chosen discretizations remain difficult to accommodate. We introduce the ambient-domain extension Fourier neural operator (ADEx-FNO), a deterministic framework that incorporates geometry without modifying the defining Fourier-operator layers. Each physical domain is embedded in a fixed ambient hypercube and represented by a signed distance function. Inputs and solution fields are deterministically extended to the ambient domain, transferred to a common, potentially nonuniform rectilinear latent grid, processed by the FNO, then interpolated to an independently chosen target discretization and restricted to the physical domain. All geometry-transfer operations lie outside the optimization procedure and require no trainable graph, point-cloud, deformation, or geometry-decoding modules. ADEx-FNO achieves relative l2 errors of 0.32%-0.77% on held-out smooth-domain nonlinear Poisson and advection-reaction-diffusion problems in 2D and 3D, and is also evaluated on unseen nonsmooth geometries. A single ADEx-FNO inference is then used to initialize conventional CFD solvers. For all 29 converged 2D and 3D RANS cases, pseudo-time iterations decrease, with mean reductions of 44.17% and 43.03%, respectively, with comparable gains across three mesh resolutions. URANS cases reduce post-window physical-time advances by 18.52%-27.51%. In transfer from 2D URANS training data to DNS at different Mach and Reynolds numbers, the bootstrap interval decreases by 23.47%-48.21%, depending on the target statistic. In all CFD tests, ADEx-FNO provides only the initial field; the governing-equation solver controls the subsequent solution, while physical or statistical consistency is assessed separately from computational savings.

Functional flow matching is posed on distributions of functions but implemented from finitely many coefficients or point values. Under scattered or adaptive refinement, the resulting conditioning sigma-algebras need not be nested, so martingale convergence does not justify the sensor limit. We prove strong $L^2$ convergence of finite conditional velocity targets for every strongly consistent sequence of finite-rank reconstructions, with quantitative bounds for orthogonal projections and a point-sensor extension through a regularity space. For learned flows, coupling directly to a population superposition path yields an end-to-end Wasserstein bound without assuming uniqueness of the population finite-dimensional ODE. We verify sensor-independent constants for a normalized quadrature neural operator, including globally Lipschitz activations through an explicit magnitude recurrence. A noncommuting trace-class Gaussian example gives boundary multiplier $0$ under projected restriction and $0.72$ under exact conditioning. A spatial regularity--cubature certificate closes the operator-realization term, a Bernstein argument gives a $\widetilde{O}(n^{-1})$ excess-risk term for fixed model dimension and envelopes, and an exactly realizable clipped Gaussian scaling specialization yields an explicit end-to-end rate.

We propose a neural representation for minimal surfaces. Unlike prior approaches based on discretization or Physics-Informed Neural Networks (PINNs), where meshes or neural fields are optimized to approximate the governing equations, our method builds on an exact representation, similar to the classical Weierstrass--Enneper parameterization, yielding minimal surfaces up to negligible quadrature error in evaluation. We formulate a training objective for the Plateau problem that optimizes over this representation.

We develop a data-driven approximation of the projected ambient connection Laplacian acting on differential forms over smooth Riemannian manifolds sampled by point clouds. The proposed construction extends the classical framework of diffusion maps and Vector Diffusion Maps from scalar functions and tangent vector fields to differential forms of arbitrary degree. Our approach is based on a novel representation of differential forms as alternating differential arrays obtained through an extension of the classical musical isomorphism. This representation enables the construction of a matrix-valued diffusion operator that approximates the projected ambient connection Laplacian directly from point cloud data without requiring a mesh or simplicial complex. The proposed discretization admits the asymptotically optimal kernel bandwidth scaling inherited from diffusion maps, leading to sharper convergence guarantees than previous data-driven approximations of the Hodge Laplacian. Building upon this operator, we derive a fully data-driven explicit Euler scheme for the heat equation on differential forms and validate the proposed methodology through numerical experiments on the unit sphere. The experiments confirm the predicted decay of the analytical solution and demonstrate the effectiveness of the proposed discretization. The proposed framework provides a natural generalization of Vector Diffusion Maps to differential forms of arbitrary degree and establishes a practical foundation for the numerical approximation of geometric partial differential equations directly from point cloud data.

Refinement operators generate many functions used in wavelet constructions, subdivision schemes, and geometric modeling. Their finite iterates can develop rapidly increasing numbers of linear pieces, making them a natural test case for the expressive power of deep neural networks. Earlier work showed that, for scalar binary refinement with a finitely supported mask, every compactly supported continuous piecewise linear seed has finite refinement iterates that admit exact ReLU realizations of fixed width and depth growing linearly with the number of refinement steps. The present paper gives a new construction of this known theorem. The difficulty is that the refinement cascade is driven by discontinuous binary digit choices, whereas ReLU networks produce continuous piecewise linear maps. We represent the residual dynamics on a polygonal model of the circle and describe each residual position in two overlapping coordinate systems, one ordinary and one shifted by one half. Their discontinuities occur at different points. The network switches between the two descriptions only where both are valid and the corresponding fixed linear cascade updates agree, so the switch is exact and requires no multiplication by a variable selector. The construction also gives exact readout of every continuous piecewise linear circle function satisfying the natural endpoint compatibility condition. Localized seeds are handled by a two-pass network, and translation covariance, finite decomposition, and gluing extend the result to arbitrary compactly supported continuous piecewise linear seeds in a preserved support window.

Most neural partial differential equation (PDE) surrogates learn how fields evolve after a grid has already been chosen. However, before any operator is applied, the grid has already determined how modeling capacity is allocated across space, resolution, and spectral bandwidth. We argue that this hidden design choice should itself be learnable, leading to a question different from standard operator learning: can a surrogate learn where resolution should exist before predicting field evolution? We formulate adaptive discretization as a physics-constrained conditional generation problem over valid mesh displacements. The success of diffusion models in PDE field prediction suggests their potential for learning adaptive discretizations under similar structured constraints. This leads to a two-stage diffusion framework: Stage 1 learns an r-adaptive displacement mesh conditioned on the observed dynamics, while Stage 2 predicts the solution evolution from the mesh-informed representation. The mesh generator is regularized by physics-aware proxy channels, geometric validity constraints, and local spectral concentration so that adaptation remains physically interpretable and numerically legal. Across five PDE regimes, the results show that diffusion-based learned discretization is competitive with adaptive-mesh and reduced-order baselines, with particularly strong gains in regimes where fixed or handcrafted allocation is insufficient. The main conclusion is not that there exists a universal optimal mesh rule, but that discretization should be learned in a regime-dependent manner: different spatial and spectral structures favor different allocation behaviors. This reframes adaptive meshing for neural PDE solvers from a solver-specific heuristic into a generative representation-learning problem.

The Minkowski functionals of a field's excursion sets -- area, boundary measure, and Euler characteristic -- describe its level-set morphology; the Euler characteristic is the cheapest handle on topology. We derive smooth Monte-Carlo estimators for all three of a continuous neural field, evaluated at scattered points via the co-area formula and Gauss-Bonnet, using only autodiff: no grid, no complex, no persistence. The estimator is accurate to 1-3% against exact topology in 2D and 3D, and costs about 3 ms per iteration where a persistent-homology (PH) loss on a cubical grid costs 650-1000 ms -- a 250x gap. We establish four design rules without which these losses silently fail: a dense level ladder (invariants are flat in the parameters away from transitions), a $C^2$ backbone (ReLU nets hide curvature in kinks), the full Minkowski vector (Euler characteristic alone is an alternating sum, gamed by debris-hole cancellation; pricing perimeter closes the channel), and sampling-scale coverage. In 2D the vector-valued cap is the only method in a controlled comparison that both repairs topology (3/3 seeds) and preserves fidelity -- uniform smoothing repairs at 11-17x the fidelity cost, and the Euler term alone repairs nothing. In 3D neural-SDF fitting, however, a failure mode we believe general to any sampled soft topology objective appears: gradient descent adversarially hides topological noise below the sampling density, where the estimator is blind -- spurious-feature counts are invariant to 4x more samples, and closing the window needs cubically many points, erasing the cost advantage. A grid-based PH baseline, whose complex is the evaluation resolution, solves the same benchmark ($4/9$ exact; median $b_1$ error 1 vs. ours above $10^4$). The 250x cost of persistence is, at present, the price of having no null space. We release estimators, receipts, and benchmarks.

Repeated prediction of acoustic fields from spatially distributed boundary excitation is computationally expensive when each source realization requires a new wave simulation. This work introduces a quadrature-aware complex-linear boundary operator (CLBO) that maps complex normal velocity on a vibrating surface to complex pressure at receiver locations. The model couples learned source and receiver basis functions through an explicit complex surface-quadrature contraction, so the boundary excitation enters linearly by construction. This preserves complex superposition, homogeneity, and zero response to zero excitation, while representing the source through coordinates, normals, and quadrature weights rather than a fixed flattened input vector. Reference data were generated using a verified three-dimensional multiple-relaxation-time (MRT) lattice Boltzmann solver and stored in a solver-agnostic boundary-to-field format. CLBO was compared with a fixed-sensor complex DeepONet under matched case splits and optimization settings, with additional tests of structural consistency, receiver-coordinate interpolation, source discretization, source-family holdout, label efficiency, physics-informed ablations, unseen source mixtures, and computational cost. Across five training seeds, CLBO achieved a mean complex relative field error of 0.184 +/- 0.00771, compared with 0.367 +/- 0.00742 for DeepONet. Its measured source-superposition error was 1.31 x 10^-7, and its mean error on newly simulated mixed-source cases was 0.237, compared with 0.415 for DeepONet. Inference was 1.83 x 10^4 faster than the reference calculation for the reported query size. These results show that enforcing the known complex-linear boundary-to-field structure improves physical consistency and generalization under distributed acoustic excitation.

Diffusion and Gaussian-interpolant flow-matching samplers approach data through a terminal noise floor $\varepsilon$, a singular limit for manifold-supported or rank-deficient data. We study two properties of a complete sampler specification, comprising its update rule, time grid, and terminal rule. Asymptotic preservation (AP) means a stable and consistent zero-noise discretization with a step count bounded independently of $\varepsilon$. Uniform accuracy (UA) of order $p$ means that, at numerical resolution $h$, the endpoint $W_2$ error is $O(h^p)$ with a floor-independent constant. Bounded log-noise stepping fails AP because its step count diverges. Stopping a stable base solver at a positive switching scale $a$ and appending one map fitted to the analytic normal mode restores AP. On smooth compact boundaryless manifolds, the standard map has exact-input error $O(a^2-\varepsilon^2)$ and sharp zero-floor error $Θ(a^2)$. A base solver with a floor-uniform order-$p$ estimate on the resolved interval retains that order when $a=O(h^{p/2})$, provided the terminal transfer factor remains bounded. Along exact trajectories, the posterior-mean identity $D(x(σ),σ)=x(σ)-σx'(σ)$ cancels the linear terminal defect and enables higher-order fitted maps. A three-evaluation Hermite construction is uniformly third order for exact switching-scale input over $0\le\varepsilon\le a$, and a seven-evaluation construction is fourth order at zero. We classify representative diffusion and flow-matching specifications by AP and UA. On EDM and Rectified Flow checkpoints, a paired decomposition separates base-integration from terminal-completion error and predicts held-out same-seed endpoint errors.

High-fidelity simulations of free-surface flows using Lagrangian methods such as the Particle Finite Element Method (PFEM) are computationally demanding due to continuous domain updates and repeated solution of the governing equations. This challenge is further amplified by non-Newtonian rheologies, where material nonlinearities increase computational cost. These limitations motivate the development of efficient surrogate models to approximate PFEM dynamics at reduced cost. While data-driven deep learning approaches are promising, a key challenge is designing models that operate on arbitrary and evolving geometries. We propose a self-attention-based neural surrogate for PFEM simulations of free-surface flows. The architecture leverages attention mechanisms to model node interactions and capture complex spatial dependencies, while preserving the PFEM mesh discretization. This provides a geometric and topological framework for remeshing and node redistribution, maintaining high-quality spatial discretization during rollouts, improving long-term stability, and enabling reconstruction of derived mechanical quantities via standard finite element operators. Two attention formulations are considered: a standard self-attention mechanism and a linear variant that reduces computational cost and improves scalability. The models are evaluated on two- and three-dimensional free-surface flow benchmarks with evolving geometries, varying material parameters, and non-Newtonian fluids. Results show accurate prediction of transient dynamics and final configurations, with significantly improved scalability. The mesh-based formulation also enables direct reconstruction of quantities such as stress fields. Overall, the framework provides an accurate and scalable surrogate strategy for PFEM simulations in engineering-scale applications.

Sparse Mixture-of-Experts (SMoE) architectures are now widely deployed in state-of-the-art language and vision models, where conditional routing allows scaling to very large networks. However, this very Top-$k$ expert selection that enables conditional routing also renders the SMoE map inherently discontinuous. In the vicinity of these discontinuity surfaces, even inputs that are arbitrarily close may activate substantially different sets of experts resulting in significantly different outputs. In this work we give a rigorous geometric and stochastic analysis of these discontinuities. We first classify them by order, determined by the number of tied experts at a switching event. Using measure-theoretic slicing arguments, we establish asymptotic volume estimates for the thickened discontinuity surfaces, showing that lower-order discontinuity sets dominate, whereas higher-order ones occupy a vanishingly small relative volume. Next, modeling random perturbations in the input space via a diffusion process, we prove that the path eventually encounter a discontinuity, and moreover that the first hit almost surely occurs on an order-1 discontinuity with explicit finite-time probability bounds. We further derive occupation-time bounds that quantify the duration the random path spend in the neighborhoods of each discontinuity order. These theoretical results imply that inputs are more likely to lie near lower order discontinuities. Motivated by this insight, we propose a simple smoothing mechanism that can be directly applied to existing SMoEs, softly incorporating experts near discontinuities; our analysis guarantees that the added computational overhead remains small while providing localized smoothing near discontinuities, and experiments across language and vision tasks show that smoothing not only enforces continuity of the SMoE map but also enhances empirical performance.

Diffusion models have achieved impressive empirical success in generative tasks, and their convergence theory is now relatively well understood. Motivated by privacy and scalability, recent decentralized diffusion architectures replace a single global velocity field with multiple local experts and a routing mechanism, yielding a sampling dynamics with stochastic expert switching that falls outside standard diffusion convergence analyses. In this work, We study a decentralized diffusion framework with stochastic velocity fields and ODE-based sampling. We establish a convergence guarantee in Wasserstein-2 distance, showing that the distribution of the $N$-step discretization converges to the analytical solution at rate $\mathcal{O}(N^{-1/2}+\varepsilon)$ in $W_2$, where $\varepsilon$ captures the neural approximation errors. To our knowledge, this is the first $W_2$ convergence result for decentralized diffusion models with an ODE-based sampling scheme.

Digital elevation models (DEMs) underpin terrain analysis in Geographic Information Systems (GIS), but in their common raster form, they rely on interpolation for off-grid sampling and finite-difference operators for derivative-based analysis. Implicit neural representations (INRs) offer a continuous alternative, but prior terrain INRs lack explicit frequency control, neglect the gradient structure of terrain, and remain too large and costly to train for practical deployment. We present ImplicitTerrainV2, which advances terrain INRs toward a compact, efficient neural terrain data format by combining a spectral control mechanism with wavelet-guided spatial adaptivity, derivative-aware supervision, and post-training model compression. At its core, a wavelet complexity field (WCF) derives spatially-adaptive frequency masks from analytically computed wavelet coefficients, localizing high-frequency capacity to complex terrain regions. The same field guides complexity-aware adaptive sampling that concentrates training in high-complexity regions, while gradient matching applies extra supervision to enforce the smooth manifold structure of terrain DEMs for improved derivative fidelity. Post-training mixed-precision quantization and entropy coding reduce storage to 1.23 bpp with a 0.28 dB PSNR drop. On 50 Swiss terrain tiles, ImplicitTerrainV2 reaches 66.25 dB end-to-end PSNR, improving over the prior work by 5.70 dB while using 3.2x fewer parameters and training in 55 s per tile on a single GPU. Our compressed neural format is competitive with several established DEM codecs in rate-distortion performance, while additionally supporting off-grid point queries, closed-form derivative evaluation, and resolution-independent reconstruction, which may benefit many downstream GIS applications.

The Föllmer process is a Brownian motion conditioned to have a pre-specified distribution at time 1. This process can be interpreted as an ``augmented'' time-compressed version of the reverse stochastic differential equation (SDE) corresponding to the denoising diffusion probabilistic model (DDPM). While this fact has been indirectly used to analyze DDPM sampling errors via discretization of the reverse SDE, the connection between direct discretization of the Föllmer process and the DDPM sampler has not yet been fully explored. This paper clarifies this point while surveying relevant results from the literature. We show that discretized Föllmer processes give natural hyper-parameter settings of the DDPM sampler while accommodating a broader class of variance schedules than discretized reverse SDEs. Moreover, this allows us to systematically recover state-of-the-art results on DDPM sampling error bounds, along with slight improvements.

Neural operators have emerged as a powerful, discretization-invariant framework for solving partial differential equations (PDEs). Although established approaches like the Deep Operator Network (DeepONet) have successfully achieved universal approximation for operators, and architectures such as Fourier Neural Operators (FNOs) have shown algebraic convergence rates, a precise theoretical connection between the continuous theory and its discrete numerical implementation remains a challenge. Specifically, the relationship between the continuous formulation and the discrete numerical stability has yet to be fully explored. In this paper, we address this gap by establishing theoretical guarantees for the discretization error and stability of neural operator approximation schemes. We prove analytical bounds that link solution regularity to input discretization, providing a formal quantification of neural operator accuracy under real-world numerical constraints. We derive these bounds to the specific cases of State Space Model-based Neural Operators (SS-NOs) and FNOs, thus providing a new discretization error theorem for these models. Additionally, through an input-to-state stability (ISS) analysis, we formally assess the impact of discretization on the stability of SS-NOs results obtained in the continuous domain. Our empirical experiments on 1D and 2D benchmarks validate our theoretical bounds and show the robustness of SS-NOs under varying resolutions.

Large language models succeed by combining large-scale pretraining with meaningful discrete tokens. In molecular machine learning, SMILES is widely used as a token representation, but it is primarily a linearization format for molecular graphs rather than a semantic decomposition of chemistry. We propose VQ-Atom, a semantic tokenization framework that assigns discrete atom-level tokens based on local chemical environments via vector quantization. Unlike SMILES tokens, VQ-Atom tokens encode graph-local chemical context and are aligned with molecular structure. On protein-cold drug--target interaction prediction using the KIBA dataset, VQ-Atom substantially improves global ranking performance, achieving AUROC of 0.79 while substantially outperforming both SMILES-based and continuous molecular representations under an identical downstream architecture. Furthermore, VQ-Atom enables approximately 3 times faster downstream training than continuous atom-level representations by replacing per-atom continuous features with reusable discrete tokens. These results suggest that molecular tokenization is not merely a preprocessing step, but a central design choice. In particular, well-structured tokens can encode substantial chemical semantics, reducing the burden on downstream learning. VQ-Atom can be interpreted as defining a molecular language, where tokens correspond to chemically meaningful atomic environments, suggesting that token design may constitute an additional axis of machine learning research alongside architecture, objectives, and optimization.

Obtaining stable diffusion-based samplers in high- and infinite-dimensional settings is challenging because errors can accumulate across high-frequency coordinates and make the dynamics unstable under refinement of the finite-dimensional approximation of the underlying function-space problem. Discretization is a typical source of such errors, and preconditioning with a suitable spectral decay is one way to control their accumulation. In this paper, we study this problem for preconditioned annealed Langevin dynamics (ALD) applied to Gaussian mixtures. We first show that Euler-Maruyama (EM) discretization, by treating the stiff linear part of the annealed score with a forward Euler step, imposes a stability constraint coupling the preconditioner with the annealed covariance scale. Together with the conditions ensuring dimension-uniform control of the annealed dynamics, this constraint forces the initial smoothed law to remain uniformly close to the target across dimensions. We then consider an exponential-integrator scheme that integrates the stiff linear part of the annealed score exactly. Under explicit spectral summability conditions coupling the smoothing covariance, the component covariance spectra, and the preconditioner, we prove a dimension-uniform Kullback-Leibler (KL) bound for this scheme. This bound can be made arbitrarily small, uniformly in dimension, by allowing enough time for annealing and then refining the time mesh accordingly. Importantly, these conditions allow regimes in which the KL divergence between the target and the initial smoothed law diverges with dimension, showing that the restrictions imposed by EM are scheme-dependent rather than intrinsic to ALD.

Determinantal point processes (DPPs) have emerged as a kernelized alternative to vanilla independent sampling for generating efficient minibatches, coresets and other parsimonious representations of large-scale datasets. While theoretical foundations and promising empirical performance have been demonstrated, there are two challenges for current proposals for DPP-based coresets or minibatches. The first is the need for families of DPPs with certain key variance reduction properties, usually constructed in a continuous setting, of which there are few known examples. The second is the need for an ad-hoc construction of a discrete DPP defined on a given dataset, that inherits such variance reduction. In this work, we contribute to the programme of establishing DPPs as a subsampling toolbox for ML by advancing on these two fronts. First, we propose new DPPs on the Euclidean space based on wavelets, with provably better accuracy guarantees than the best known rates. Second, we introduce a general method to convert such continuous DPPs, which are more amenable to proving analytical statements, into discrete kernels, which are pertinent for subsampling tasks such as minibatch and coreset constructions. This conversion mechanism simultaneously preserves the desired variance decay and reveals a low-rank decomposition of the discrete kernel, which makes sampling the corresponding DPP computationally inexpensive. En route, we enlarge the class of ML tasks amenable to improvements via DPP-based minibatches and coresets to include objective functions with arbitrarily low regularity, and rate guarantees that explicitly adapt to this regularity.

Neural operators have become an effective framework for learning mappings between function spaces, yet most existing architectures realize operators within a single representational domain, such as physical, spectral, or latent space. In this work, we introduce UFO (Domain-Unification-Free Operator), a cross-domain neural operator framework that realizes operators through adaptive, jointly conditioned interactions among representations defined on distinct domains. UFO enables discretization decoupling: the input function can be observed at resolutions or locations different from those used during training, while the solution can be queried at arbitrary output resolutions. Across four complementary benchmarks covering discontinuous inputs, irregular sampling with spectral mismatch, nonlinear dynamics, and stochastic high-frequency fields, UFO delivers accurate, robust, and physically coherent predictions under distribution shifts. These results establish cross-domain, phase-modulated realization as a powerful framework for discretization-decoupled neural operator learning.

Most dimensionality reduction methods treat data as discrete point clouds, ignoring the continuous domain structure inherent to many real-world processes. To bridge this gap, we introduce Neural Operator Function Embedding (NOFE), a domain-aware framework for continuous dimensionality reduction. NOFE learns function-to-function mappings via a Graph Kernel Operator, enabling mesh-free evaluation at arbitrary query locations independent of input discretization. We establish NOFE as approximation of sheaf-to-sheaf mappings, generalizing Sheaf Neural Networks to continuous domains. We evaluate NOFE across different datasets, comparing it against PCA, t-SNE, and UMAP. Our results demonstrate that NOFE significantly outperforms baselines in local structure preservation, achieving a local Stress of 0.111 compared to 0.398 for PCA, 0.773 for t-SNE, and 0.791 for UMAP for the ERA5 climate reanalysis dataset. NOFE also exhibits robust sampling independence, reducing the Patch Stitching Error by up to $20.0\times$ relative to UMAP (59.0 vs. 267.6 under regional normalization) and ensuring consistency across disjoint domain patches. While maintaining competitive global structure preservation (Stress-1: 0.379 vs. PCA's 0.268), NOFE resolves fine-grained structures and produces smooth, consistent embeddings that generalize across varying sample densities, addressing key limitations of discrete reduction methods.

Neural operators have emerged as powerful data-driven solvers for PDEs, offering substantial acceleration over classical numerical methods. However, existing transformer-based operators still face critical challenges when modeling PDEs on complex geometries: directly processing over massive mesh points is computationally expensive, while operating in raw discretization coordinates may obscure the intrinsic geometry where physical interactions are more naturally expressed. To address these limitations, we introduce the Charted Axial Transformer Operator (CATO), a geometry-adaptive and derivative-aware neural operator for PDEs on general geometries. Instead of applying attention directly in the physical coordinate system, CATO learns a continuous latent chart that maps mesh coordinates into a learned chart space, where chart-conditioned axial attention efficiently captures long-range dependencies with reduced computational cost. In addition, CATO introduces a derivative-aware physics loss for steady-state PDEs that jointly supervises solution values, mesh-consistent gradients, and an auxiliary flux-like field, improving physical fidelity and reducing oversmoothing. We further provide a theoretical approximation result showing that, under a favorable chart, charted axial attention can represent low-rank axial solution operators with controlled error, and that small chart perturbations induce bounded approximation degradation. CATO achieves the best performance across all evaluated datasets, yielding an average improvement of approximately 26.76% over the strongest competing baselines while reducing the number of parameters by 81.98%. These results highlight the effectiveness of learning geometry-adaptive charts and derivative-aware physical supervision for accurate and efficient PDE operator learning.

Neural surrogate models for physical simulations are trained on discretized samples of continuous domains, where the induced empirical measure leads to uneven supervision, biasing optimization and causing spatial inconsistencies in physical fidelity. To mitigate this measure-induced bias, we propose M$^3$ (Multi-scale Morton Measure), a scalable framework that balances training measures by partitioning space according to physical variation and allocating supervision across multiple scales. Applied to three industrial-scale datasets with diverse discretizations, M$^3$ consistently improves predictions in the continuous physical domain, achieving up to 4.7$\times$ lower error in large-scale volumetric cases. These gains persist under aggressive subsampling (160M $\rightarrow$ 16M $\rightarrow$ 1.6M points), where M$^3$-trained models outperform those trained on higher-resolution data, reducing physics-weighted relative $L_2$ error by 3--4$\times$ and the corresponding MSE by up to 13$\times$. These results highlight data distribution as a key factor in operator learning and position M$^3$ as a scalable, data-efficient approach for physically consistent modeling. Code is available at https://github.com/PhysDataRefine/M3.

Practical diffusion sampling is a numerical approximation problem: under a fixed inference budget, one must simulate a reverse-time ODE or SDE using only a limited number of denoising steps, so discretization error is often the dominant source of error. Existing non-asymptotic analyses provide convergence guarantees, but are typically too loose and too insensitive to diffusion parameters to guide practical design: broad families of schedules receive the same rates, which depend on coarse worst-case quantities such as the dimension or the drift Lipschitz constant. We take a less ambitious but more informative route. In the exact-score setting, we derive first-order asymptotic expansions of the Euler-Maruyama weak and Fréchet discretization errors. These formulas hold for general smooth reverse diffusions and become fully explicit under Gaussian data. They show how discretization error adapts to the geometry of the data through the covariance spectrum, and how this geometry interacts with key diffusion parameters, including the diffusion schedules and the diffusion-term coefficient. This yields tractable objectives for geometry-aware parameter optimization. Finally, we show that the qualitative predictions of the Gaussian formulas remain robust across diffusion sampling problems with different geometries, including image generation on different datasets and image posterior sampling.

We study Flow Matching in a semi-discrete setting where a Gaussian source is transported toward a discrete target supported on finitely many points. This semi-discrete regime is the theoretical setting behind the use of Flow Matching for generative modeling, where the target distribution is represented by a finite dataset. In this semi-discrete regime, the exact Flow Matching velocity field is available in closed form, which makes it possible to analyze the geometry induced by the terminal flow map independently of optimization and approximation effects. We investigate the terminal assignment regions, namely the preimages of the target atoms under the terminal flow. We show that these regions are open, simply connected and, under an additional assumption, homeomorphic to the unit ball. At the same time, a planar four-point example shows that these cells can differ sharply from Laguerre cells arising in semi-discrete optimal transport: they may be non-convex, have curved boundaries, and exhibit different boundedness and adjacency patterns. These results clarify the geometry intrinsically induced by the exact semi-discrete Flow Matching objective before neural approximation enters the picture.

Normalization layers in neural operators usually compute statistics by uniformly averaging discrete grid values, making the normalization itself discretization-dependent and thereby a source of transfer error across different resolutions or meshes. To enable discretization robustness, we introduce a quadrature normalization family that replaces existing uniform averaging in normalization layers with numerical quadrature: QuadNorm and BlendQuadNorm. On endpoint-inclusive uniform grids, the proposed quadrature moments are $O(h^2)$-consistent across discretizations, meaning that their cross-resolution mismatch decays quadratically with grid spacing. A transfer-error bound then predicts how normalization-induced mismatch scales with both the resolution gap and network depth. The experiments show the same gap- and depth-scaling trends predicted by the transfer-error bound. On Darcy, QuadNorm delivers the best cross-resolution performance at every tested target resolution from $64^2$ to $256^2$; on real-data benchmarks, Transolver with QuadNorm achieves nearly resolution-invariant transfer. The largest gains appear on nonperiodic PDEs and nonspectral architectures, where native-resolution improvements also emerge. We also validate BlendQuadNorm, which stays close to LayerNorm behavior and serves as a conservative default for periodic FNO settings. These results identify normalization as a previously overlooked source of resolution dependence in neural operators.

Grid-based neural networks such as convolutional autoencoders are widely used in dimension reduction-based surrogate models for computational fluid dynamics. In recent years, the use of coordinate-based approaches like conditional neural fields has emerged. Their independence of the spatial discretization is a beneficial feature for various applications in computational fluid dynamics. This paper discusses the spatio-temporal prediction of aircraft ditching loads using a conditional neural field approach. The model is evaluated using two datasets for the dynamic loads of the fuselage of a DLR-D150 aircraft, one of which relates to a single fixed spatial discretization and the other that includes data from different discretizations. When paired with a long short-term memory (LSTM) network in the latent space, the neural field-based model achieves a spatio-temporal prediction accuracy for the first data set that is close to that of grid-dependent convolutional autoencoder-based models, and with significantly less parameters. Results for the second data set demonstrate the ability of the neural field-based approach to reconstruct ditching loads accurately for heterogeneous spatial discretizations. This allows for flexible use of training datasets generated for different geometries and/or discretizations, as well as the use of the surrogate model to predict loads for different configurations.

Score-based diffusion models in infinite-dimensional function spaces provide a mathematically principled framework for modelling function-valued data, offering key advantages such as resolution invariance and the ability to handle irregular discretisations. However, practical implementations have struggled to fully realise these benefits. Existing backbones like Fourier neural operators are often biased towards regular grids and fail to generalise to complex domain topologies. We propose a novel architecture for function-space diffusion models that represents generalised graph convolutional kernels as finite element functions, enabling the model to naturally handle unstructured meshes and complex geometries. We demonstrate the efficacy of our network architecture through a series of unconditional and conditional sampling experiments across diverse geometries, including non-convex and multiply-connected domains. Our results show that the proposed method maintains resolution invariance and achieves high fidelity in capturing functional distributions on non-trivial geometries.

We present Mesh Field Theory (MeshFT) and its neural realization, MeshFT-Net: a structure-preserving framework for mesh-based continuum physics that cleanly separates the physics' topological structure from its metric structure. Imposing minimal physical principles (locality, permutation equivariance, orientation covariance, and energy balance/dissipation inequality), we prove a reduction theorem for mesh-based physics. Under these conditions, the physical dynamics admit a local factorization into a port-Hamiltonian form: the conservative interconnection is fixed uniquely by mesh topology, whereas metric effects enter only through constitutive relations and dissipation. This reduction clarifies what must be fixed and what should be learned, directly informing MeshFT-Net's design. Across evaluations on analytic and realistic datasets, physics-consistency tests, and out-of-distribution validation, MeshFT-Net achieves near-zero energy drift and strong physical fidelity (correct dispersion and momentum conservation) along with robust extrapolation and high data efficiency. By eliminating non-physical degrees of freedom and learning only metric-dependent structure, MeshFT provides a principled inductive bias for stable, faithful, and data-efficient learning-based physical simulation.

We present CRADIPOR, a numerical dispersion prediction tool for automotive crash simulations. Finite Element (FE) crash models are widely used throughout vehicle development, but their predictions are not strictly repeatable because of parallel computation and model complexity. As a result, performance criteria evaluated during post-processing may exhibit significant numerical dispersion, which complicates engineering decision-making. Although dispersion can be estimated by repeating the same simulation, this approach is generally impractical because of its high computational cost. This work therefore investigates a prediction tool that can be applied during routine crash-simulation post-processing without repeating the computation. The proposed approach relies on a Rank Reduction Autoencoder (RRAE) combined with supervised classification in order to identify regions sensitive to numerical dispersion. The comparative analysis suggests that the RRAE-based framework is more effective than the Random Forest baseline on the studied dataset. Among the tested signal representations, wavelet-based and slope-based inputs appear to be the most promising, with slope variations providing the best classification performance. These results support the use of structured latent representations for improving numerical-dispersion detection in automotive crash post-processing.

Causal inference is essential for data-driven decision-making, as it aims to uncover causal relationships from observational data. However, identifying causality remains challenging due to the potential for confounding and the distinction between correlation and causation. While recent advances in causal machine learning and matching algorithms have improved estimation accuracy, these methods often face trade-offs between interpretability and computational efficiency. This paper proposes a novel approach that combines a tree-based discretization technique, tailored for causal inference, with an integer linear programming-based matching algorithm. The discretization ensures approximately linear relationships for control datasets within strata, enabling effective matching, while the optimization framework optimizes for global balance. The resulting algorithm yields computational efficiency and less biased ATT estimates compared to state-of-the-art algorithms. Empirical evaluations demonstrate the proposed method's practical advantages over existing techniques in causal inference scenarios.

Vision Mamba, as a state space model (SSM), employs a zero-order hold (ZOH) discretization, which assumes that input signals remain constant between sampling instants. This assumption degrades temporal fidelity in dynamic visual environments and constrains the attainable accuracy of modern SSM-based vision models. In this paper, we present a systematic and controlled comparison of six discretization schemes instantiated within the Vision Mamba framework: ZOH, first-order hold (FOH), bilinear/Tustin transform (BIL), polynomial interpolation (POL), higher-order hold (HOH), and the fourth-order Runge-Kutta method (RK4). We evaluate each method on standard visual benchmarks to quantify its influence in image classification, semantic segmentation, and object detection. Our results demonstrate that POL and HOH yield the largest gains in accuracy at the cost of higher training-time computation. In contrast, the BIL provides consistent improvements over ZOH with modest additional overhead, offering the most favorable trade-off between precision and efficiency. These findings elucidate the pivotal role of discretization in SSM-based vision architectures and furnish empirically grounded justification for adopting BIL as the default discretization baseline for state-of-the-art SSM models.

Pre-trained vision models have found widespread application across diverse domains. Prompt tuning-based methods have emerged as a parameter-efficient paradigm for adapting pre-trained vision models. While effective on standard benchmarks, the continuous and dense nature of learned prompts can lead to sensitivity against input noise, as the high-capacity prompts tend to overfit task-irrelevant details. To address this trade-off, we propose Spike-NVPT, a noise-robust visual prompt tuning method. Specifically, we design a Signal Filtering Layer based on spiking neurons, which uses the integrate-and-fire (IF) mechanism to accumulate task-relevant signals over time and filter transient noise fluctuations. A subsequent Spike Discretization Unit converts filtered signals into sparse binary prompts. This discretization acts as a strong regularizer, forcing the model to anchor decision boundaries on the most discriminative and robust features. Notably, the resulting binary prompts remain static during deployment, ensuring zero additional computational overhead during inference. Experimental results demonstrate that Spike-NVPT achieves superior robustness performance, with a maximum improvement of 11.2% over conventional methods, and retains competitive accuracy on clean datasets. To the best of our knowledge, this is the first attempt to leverage spiking neurons for fine-tuning traditional artificial neural network (ANN)-based visual models.

Efficient and stable solution of partial differential equations (PDEs) is central to scientific and engineering applications, yet existing numerical solvers rely heavily on matrix based discretizations, while learning based methods require costly training and often suffer from limited generalization. In this work, we proposes a PDE energy driven framework that solves PDEs through physically constrained diffusion iterations, without relying on classical matrix based finite element assembly or data driven neural network training. The proposed method evolves arbitrary random initial fields through PDE energy driven implicit iterations combined with Gaussian smoothing, while strictly enforcing boundary conditions at each iteration. The proposed formulation is applied to representative one dimensional Poisson, Heat, and viscous Burgers equations, covering both steady state and transient problems. Numerical results demonstrate stable convergence to the unique physical solution from random initializations, with accurate resolution of sharp gradients and controlled Mean Squared Error (MSE) across a wide range of discretization parameters. Detailed comparisons with analytical solutions indicate that the framework achieves competitive accuracy and stability. Overall, the proposed framework provides a fast, flexible, and physically consistent alternative to traditional numerical solvers, offering a potential pathway for scalable PDE solutions in both research and engineering applications.

Uncertainty quantification for partial differential equations is traditionally grounded in discretization theory, where solution error is controlled via mesh/grid refinement. Physics-informed neural networks fundamentally depart from this paradigm: they approximate solutions by minimizing residual losses at collocation points, introducing new sources of error arising from optimization, sampling, representation, and overfitting. As a result, the generalization error in the solution space remains an open problem. Our main theoretical contribution establishes generalization bounds that connect residual control to solution-space error. We prove that when neural approximations lie in a compact subset of the solution space, vanishing residual error guarantees convergence to the true solution. We derive deterministic and probabilistic convergence results and provide certified generalization bounds translating residual, boundary, and initial errors into explicit solution error guarantees.

Causal identification functionals often require integration over conditional densities of continuous variables, such as those arising in nonparametric identification theory of total and mediated causal effects in DAGs with hidden variables. Estimating these densities and evaluating the resulting integrals can be statistically and computationally demanding. A common workaround is to discretize the continuous variable and replace integrals with finite sums. Although convenient, discretization alters the population-level functional and can induce non-negligible approximation bias, even when identification is correct. Under smoothness conditions, we show that the resulting coarsening error is first order in the bin width and arises at the level of the target functional, distinct from statistical estimation error. We propose a simple debiased coarsened functional that evaluates the outcome regression at within-bin conditional means, eliminating the leading coarsening error term and yielding a second-order approximation error. We derive plug-in and one-step estimators for this debiased coarsened functional. Simulations demonstrate substantial bias reduction and near-nominal confidence interval coverage, even under coarse binning. Our results provide a simple framework for controlling the impact of variable discretization on both parameter approximation and statistical estimation.

We propose persistent discrete homology as a tool for topological data analysis and discuss its advantages over the existing methods. In particular, we provide empirical evidence that persistent discrete homology is more noise-resistant than persistent homology of the Vietoris-Rips complex for data coming from non-metric settings.

Deep reinforcement learning (DRL) has successfully addressed many complex control problems. However, the neural networks representing policies or values remain opaque, undermining trust in high-stakes applications. While concept-based methods have shown promise in deciphering internal representations in computer vision, applying them to DRL is impeded by the absence of pre-defined semantic concepts in continuous state spaces. In this work, we propose a novel concept-based explanation framework designed to provide fine-grained, neuron-level insights into DRL models. Unlike previous approaches that rely on manual feature engineering, our framework automatically aligns neuron activations with logical formulas composed of semantic predicates. To bridge the gap between continuous signals and symbolic reasoning, we introduce a value-sensitive discretization mechanism that transforms raw state features into interpretable atomic concepts. This ensures that the vocabulary used for explanation captures strategic decision boundaries relevant to the agent's value assessment. By composing these interpretable concepts and matching them with neuron behaviors, we derive explicit explanations for the network's internal representations. Experimental results on both continuous and discrete environments demonstrate that our method effectively identifies meaningful decision-making patterns, offering faithful explanations that align with human intuition.

Autoencoders have found widespread application in both their original deterministic form and in their variational formulation (VAEs). In scientific applications and in image processing it is often of interest to consider data that are viewed as functions; while discretisation (of differential equations arising in the sciences) or pixellation (of images) renders problems finite dimensional in practice, conceiving first of algorithms that operate on functions, and only then discretising or pixellating, leads to better algorithms that smoothly operate between resolutions. In this paper function-space versions of the autoencoder (FAE) and variational autoencoder (FVAE) are introduced, analysed, and deployed. Well-definedness of the objective governing VAEs is a subtle issue, particularly in function space, limiting applicability. For the FVAE objective to be well defined requires compatibility of the data distribution with the chosen generative model; this can be achieved, for example, when the data arise from a stochastic differential equation, but is generally restrictive. The FAE objective, on the other hand, is well defined in many situations where FVAE fails to be. Pairing the FVAE and FAE objectives with neural operator architectures that can be evaluated on any mesh enables new applications of autoencoders to inpainting, superresolution, and generative modelling of scientific data.