Operator Learning

Many scientific and machine learning systems, from molecular dynamics to diffusion models and beyond, are governed by stochastic dynamics with low-dimensional structure, evolving on slow timescales. However, target trajectories, used to identify and interpret such dynamics, are often inaccessible: only biased or static samples that explore the underlying manifold are available. We introduce Langevin-Informed Transfer Learning (LITL), a framework for recovering target Langevin dynamics from biased source samples using only black-box feedback. LITL learns the leading spectral structure of the target infinitesimal generator and the projected drift through Dirichlet representation learning, enabling kinetic reconstruction in spectral form and slow-manifold gradient field estimation. We further introduce a spherical variant well suited to steering normalized latent representations commonly used in learning systems toward desired objectives. We establish finite-sample guarantees for eigenvalue, eigenfunction, and projected drift estimation in Sobolev norms, thereby ensuring generalization of these quantities and their first-order derivatives. Empirically, LITL recovers physical transition timescales from biased molecular simulations, builds kinetic structure from static samples of generative models, reconstructs spherical symmetries of physical systems, and enables post-hoc latent steering of trained neural networks under black-box feedback. Together, these results position spectral operator learning as a practical framework for recovering stochastic dynamics under distribution shift and unlock applications across machine learning and the physical sciences.

Peptide sequence governs both the structures formed through supramolecular assembly and the dynamics by which they emerge, but predicting either requires resolving slow collective processes among many interacting molecules. Molecular dynamics (MD) provides microscopic insight into these processes, yet the long timescales of assembly and the vast peptide sequence space make systematic exploration computationally demanding. We introduce SupraTITO, a transferable generative molecular dynamics (GenMD) framework for supramolecular systems, demonstrated through peptide self-assembly. SupraTITO learns transferable implicit transfer operators (TITO) conditioned on peptide sequence, molecular topology, and periodic geometry, allowing configurations to be propagated over physical intervals much longer than an MD integration step. On a comprehensive dipeptide benchmark, SupraTITO generalizes to held-out sequences and reproduces sequence-dependent structures and dynamics while maintaining molecular integrity over long rollouts. Compared with direct ensemble prediction trained on the same trajectory data, SupraTITO more accurately reproduces assembly structures while also resolving their temporal evolution. The learned dynamics generalize across peptide concentrations, including dilute conditions not represented during training. These results extend transferable GenMD to collective dynamics in periodic supramolecular systems and provide a foundation for modeling related processes beyond peptide assembly.

Operator learning on probability measures can be accomplished with transformers. For measures with polynomial tails, the exponential weighting in softmax can make the corresponding measure-level attention integrals diverge. This motivates replacing the exponential with slower-growing functions. We construct two benchmarks for operator learning on measures with closed-form targets. We use these benchmarks to study attention kernel growth and data transformation in post-norm transformers. Without data transformation, the softmax models exhibit ensemble collapse on both heavy-tailed benchmarks, while the three slower-growing kernels avoid collapse. Symlog preprocessing allows softmax to avoid collapse on the matrix inverse task but not on the sheared swap task. On the Gaussian control, all four kernels perform similarly. We also examine how sample size affects the sensitivity of empirical energy and Wasserstein distances to tail differences. These results support slower-growing attention kernels as an effective design choice for post-norm transformers learning from heavy-tailed ensembles.

Neural operators learn maps between function spaces, while hereditary network dynamics are described by Volterra resolvents with non-rational Laplace symbols. We introduce a fractional Laplace neural operator (fLNO) that embeds this structure in the learned map. For commuting excitation--Laplacian pairs, one block graph-spectral layer represents the full linear Volterra solution operator exactly. We establish an expressivity frontier for finite rational realizations: they approximate fractional memory geometrically on compact frequency windows, but cannot reproduce the non-integer critical asymptotics generated by a branch point, and on the half-line the best rational rate is root-exponential. The same theory yields trainable parametrizations that enforce a prescribed stability margin by construction, and a graphon-transfer theorem separates genuine operator consistency from parameter sharing. In a common-data benchmark, positive rational operators can match or exceed fLNO accuracy on finite horizons, whereas in controlled near-critical experiments fLNO recovers the branching coordinate more faithfully with far fewer parameters; unconstrained rational fits can cross the stability boundary, while certified parametrizations cannot. A four-parameter spectral law transfers without retraining from graphs of size 48 to 192 with 0.51--0.62% relative error. Applications to Chilean aftershock sequences and to renewal models for Chile and 21 Italian regions illustrate structured inference with explicit uncertainty. The contribution is an operator-learning architecture in which exact memory structure, physical coordinates and stability guarantees coexist with competitive accuracy.

Achieving cross-sensor generalization and arbitrary-scale reconstruction with a single model remains challenging in hyperspectral super-resolution (HSR). Although recent methods support arbitrary-scale reconstruction, applying them to new sensors or scales beyond the training range often requires additional data and computation to maintain reconstruction quality. To address these challenges, we propose OmniHSR, which predicts band-shared spatial operators rather than spectral values. Cross-Spectral Mapping (CSM) resamples inputs with any number of bands to fixed reference positions and predicts local operators with Gaussian supports. Continuous Operator-Field Reconstruction (COFR) composes these operators into a continuous field and applies them to all original bands for arbitrary-scale reconstruction. Experiments demonstrate that operator prediction outperforms direct spectral-value prediction on all seven datasets. Trained solely on ARAD with only 0.538M parameters, OmniHSR outperforms all directly transferred baselines on six unseen datasets without target-domain training data or adaptation. Across twelve upsampling factors from $\times2$ to $\times48$, it improves average PSNR on Pavia U and Chikusei by 0.55 dB over the strongest baseline. It also surpasses baselines trained from scratch or adapted on the target sensor and achieves up to $36\times$ faster inference. Our code will be publicly released soon.

We introduce the Functional Spectral-Newton Method (FSNM) for learning the leading singular structure of a conditional expectation operator without fixing a basis or reproducing kernel Hilbert space. FSNM fits a low-rank representation of the centered joint-to-product density ratio kernel by alternating functional Newton updates. Each update reduces to a preconditioned regression, which we approximate with vector-valued regression trees in a stagewise boosting procedure. At the population level, we establish descent and an $O(1/T)$ best-iterate block-stationarity rate under a relative weak-learner accuracy condition, and show that every nondegenerate local minimum over the full centered $L^2$ spaces is a globally optimal rank-$d$ approximation. Synthetic experiments show that FSNM recovers a low-rank density ratio and its leading spectral structure, and that the same learned kernel can answer multiple conditional queries without refitting.

Many learning tasks map an input distribution to an output distribution. A natural way to model such an operator is to transform each input sample using a continuous function that may depend on the entire input distribution, and then take the distribution of the transformed samples. This defines a measure-dependent pushforward model and includes measure-theoretic formulations of transformers. We ask when such models can approximate arbitrary continuous operators between spaces of probability measures. We first show that universal approximation fails when atomic inputs are allowed: some continuous measure-to-measure operators that split or redistribute atomic mass cannot be approximated arbitrarily well by deterministic pushforward models. We then introduce the uniform level set condition, which requires a continuous measure-dependent scalarization whose shrinking level set neighborhoods carry uniformly vanishing mass over the input family. This condition is satisfied, in particular, by compact families of absolutely continuous measures. On every compact family satisfying this condition, we prove that any continuous measure-to-measure operator with outputs of finite $p$-th moment can be uniformly approximated, in the $p$-Wasserstein distance, by continuous measure-dependent pushforwards. Combining our theorem with existing approximation results for measure-dependent in-context maps yields universal approximation by measure-theoretic transformers. We also extend the framework to continuously-varying source measures, yielding a corresponding universality result for a class of pushforward models that are closely aligned with cross-attention architectures.

Neural operators can accelerate repeated nonlinear mechanics calculations, but their accuracy can deteriorate as operating conditions move beyond the training range. This work studies whether high-fidelity solutions acquired during use can be reused to adapt a neural operator and improve subsequent mechanics-based command selection. Two hard-magnetic soft-material systems are simulated using high-fidelity finite-element (FE) models, providing reference solutions for evaluating surrogate predictions and selected commands. A neural operator predicts deformation from known material, loading, and magnetic-field inputs, while an empirical error estimator determines which predictions may be used for command selection. Selected FE evaluations supplement these predictions, and their complete loading paths are retained for periodic updates of the neural operator and estimator. In both examples, the fixed operator loses substantial accuracy when stiffness and loading move outside the training range. Updates using 16 acquired paths recover much of the lost accuracy while preserving accuracy in the nominal regime. Under the same FE evaluation budget, the updated operators also improve command selection, although the benefit varies with the operating condition. Error estimation is less consistent, with inaccurate predictions sometimes accepted and accurate predictions rejected. These results demonstrate that reusing high-fidelity loading paths can extend the useful operating range of a neural operator. However, improved forward accuracy alone does not guarantee reliable prediction acceptance, highlighting prediction-specific error assessment as a separate requirement for trustworthy decision making.

Transformers have emerged as powerful architectures for learning solution operators of physical systems. Empirically the prediction error has been observed to decrease when the data size and model size increase, suggesting neural scaling behavior. Yet a theoretical understanding of such scaling laws for transformer-based operator learning remains limited. In this work, we develop a theoretical framework for characterizing the approximation and generalization errors of transformer-based operator learning. Our analysis builds on a local-to-global approximation principle that is naturally aligned with the softmax attention mechanism and yields discretization-invariant output functions. On approximation theory, we derive a universal approximation error of transformer-based operator learning for Hölder-regular operators. On generalization theory, we establish a power scaling law between the prediction error and the training data size. The rate of convergence represented by the scaling exponent explicitly reflects the dimensions of the input and output domains, the regularity of the underlying functions and operators, and crucially, the intrinsic dimension of the input function class. By exploiting this intrinsic low-dimensional structure, our analysis yields a power-law generalization rate for operator learning, in contrast to the logarithmic-type power-law rates appearing in existing analyses of operator learning with feedforward neural networks. Numerical experiments validate the predicted power-law scaling and confirm that the convergence rate varies systematically with the intrinsic dimension of the input function class.

We propose the Memory-Efficient Neural Operator (MENO) as a high-performance PDE neural solver based on the Manifold Function Encoder (MFE). MENO features three primary advantages: (1) MENO has a significantly smaller memory footprint and much faster training speed than other popular architectures, with the memory footprint being independent of the data resolution, and therefore holds the potential for scaling up to large-scale models. (2) MENO can accept PDE inputs of arbitrary form, including arbitrary geometric domains and arbitrary discretizations. In particular, it is capable of handling cross-geometry scenarios, i.e., where the input functions and the output solutions are defined on different manifolds. (3) MENO exhibits strong generalization capability, and achieves the best accuracy on most of the benchmarks we tested, compared with the results reported in the literature. The code is available on GitHub at https://github.com/jpzxshi/MENO, and all numerical examples in this paper can be run with a single command to reproduce the reported results.

This paper proposes a structured approach to learning linear operators for control systems from data. We address both structural and learning-theoretic aspects of the problem. To derive structural assumptions, we propose using the well-established framework of (semi)groups for evolution equations, as operators in control systems are of the same type. Further, we propose analyzing learning algorithms through the lens of the inverse problems framework. This reveals how a learned model depends on the data via error decompositions, convergence guarantees, and optimal regularization -- enabling us to compare existing methods and derive provably advantageous algorithms. In order to obtain these results, we restrict our scope to bounded operators on Hilbert spaces. Although this may appear restrictive, existing approaches often make this assumption implicitly to obtain matrix-like representations. We demonstrate the power of using these frameworks by deriving a convergent estimator for time-varying systems.

We introduce an amortized neural sampler that combines operator learning with flow methods for sampling. It maps SDE coefficient functions to pushforwards from a reference measure to the invariant measures, enabling efficient sampling across families of stochastic differential equations. Our framework shifts traditional sampling cost to an initial training phase, after which new SDE instances require only one encoder pass and a few ODE solver steps, independent of mixing time. To handle problems in high dimensions, we use Lagrangian trajectory sensors for the coefficient functions and cross attention in the architecture. We also theoretically establish the expressivity and resolution invariance of our framework. Experiments on 1D and 2D SDE families show competitive accuracy with substantial speedups over MCMC in regimes with slow mixing, transfer across sensor counts, and demonstration results on a 64D interacting particle SDE where traditional grid approaches are infeasible.

Learning solution operators across broad parameter ranges can require substantial coverage of both input functions and physical parameters, particularly for purely data-driven parametric models. In addition, the resulting models may fail silently outside the training distribution. We introduce equation recast, which reformulates parametric operator learning as the learning of a single canonical operator. Parameter-induced operator variations are derived analytically from the governing equation and absorbed into effective sources, enabling zero-shot prediction across new parameter regimes. Across multi-parameter, nonlinear, and singular PDE settings, equation recast supports extrapolation, integrates sparse heterogeneous datasets in a shared canonical representation, and uses loss of convergence as an internal warning signal for failure of the recast iteration. In high-fidelity tokamak simulations for nuclear fusion, the framework unifies electron-temperature data across four device geometries through canonical-domain mapping within one jointly trained operator. Equation recast provides a route toward reusable neural PDE solvers combining equation-guided transfer, data efficiency, and monitorable inference.

We present a natively multiscale operator learning method for the surrogate modeling of (numerical solvers for) multiscale partial differential equations (PDEs). The primary novelty of our method lies in a novel multiscale kernel frame function approximation technique. Leveraging this new kernel frame technique, we cast the operator learning problem as one of learning frame coefficients of output functions as a function of frame coefficients of input functions. The generalization step then automatically allows for a multiscale decomposition of the output functions. Our method is applicable to both tensor-product grids and point clouds. We present interpolation proofs, error estimates, and numerical convergence rates for our frame approximation. We the demonstrate the applicability of our method for the surrogate modeling of inherently multiscale PDEs. The new multiscale frame kernel method is significantly more accurate than popular neural operators on challenging problems from the literature, while simultaneously admitting an a posteriori multiscale decomposition upon generalization.

Learning mappings between infinite-dimensional objects is a central challenge in scientific machine learning. We introduce a general kernel-based encoder-decoder framework for operator learning that separates observation, representation, learning, and reconstruction. We develop this framework for multi-input, multi-output operator learning, where operators map between products of potentially distinct function spaces. Our approximation theory shows that, although the number of inputs and outputs can increase, the convergence rate is governed by the most challenging constituent approximation problem rather than the overall problem dimension. The framework leads to practical kernel methods with closed-form training and inference, combining mathematical tractability with computational efficiency. We further specialize the approach to multiple operator learning by introducing KernelMO, a family of kernel methods with complementary operator-valued and product-space formulations. Across five families of parametric partial differential equations, the proposed methods achieve competitive or state-of-the-art predictive accuracy while reducing training and inference costs relative to neural operator architectures and deep learning based models, offering an efficient and lightweight alternative.

Forward uncertainty propagation in complex physical systems can induce structured covariance across field-valued outputs. For a probabilistic surrogate, the total predictive covariance comprises the covariance of conditional means across input realizations and the average conditional predictive covariance. Probabilistic DeepONet (Prob-DeepONet) provides lightweight uncertainty quantification by predicting pointwise Gaussian means and variances in a single forward pass, but its conditional predictive covariance is restricted to a diagonal form. To represent cross-location conditional dependence without explicitly parameterizing a full high-dimensional covariance matrix, we develop a two-step mean-variance DeepONet (two-step MV-DeepONet) through two principal modifications. First, two-step training is used to decouple output-basis learning from the input-to-coefficient mapping, together with basis orthogonalization and subspace rotation. Second, Gaussian probabilistic modeling is transferred from the high-dimensional physical output space to the low-dimensional rotated coefficient space. Mapping these probabilistic coefficients through the shared basis induces a generally non-diagonal conditional predictive covariance in the physical output space while retaining single-pass inference. A Frobenius-norm error decomposition and corresponding upper bound identify low-rank covariance compressibility, trunk-subspace approximation, finite-sample statistical error, and coefficient-space covariance estimation as the principal factors governing covariance recovery. Numerical experiments on three representative problems governed by partial differential equations (PDEs) and a hypersonic blunt-body aerothermal problem show improved generalization, more structured uncertainty bands, and accurate recovery of off-diagonal correlation patterns compared with Prob-DeepONet.

Intelligence is commonly understood as the ability to acquire and apply knowledge, adapt to unfamiliar situations and solve new problems. Large language models exhibit this capacity by inferring task-relevant knowledge from textual context and applying it to new tasks. Yet intelligence need not be confined to language. For scientific and social systems, we need models that acquire and apply knowledge from numerical context-an ability we call numerical intelligence. Here we introduce UNified In-Context Operator Networks (UNICON), a foundation model that exhibits numerical intelligence across disciplines. Using graph-based examples from a system as context, UNICON infers the predictive relation shared across them and applies it to queries from the same system. Across scientific and social systems, including those from disciplines absent from training, the same model approaches specialist performance without retraining. Combining UNICON with language-model agents to perform contextual ensemble learning (CEL) yields further gains, enabling it to surpass state-of-the-art specialists in a discipline unseen during training. We further show that training-corpus diversity improves generalization to unseen disciplines. Together, these results establish UNICON as a foundation model of numerical intelligence and position it as a building block for a broader ecosystem of artificial intelligence.

Neural operators provide data-driven mappings for modeling dynamical systems. Extending them to families of systems typically requires explicit conditioning variables such as physical parameters, geometries, or boundary conditions. In many real-world settings, these quantities are unobserved. Here, we formulate neural operator discovery (NOD) as the problem of learning both shared solution operators and system-specific variation directly from heterogeneous trajectories without access to labeled governing factors. We introduce a factorized latent-conditioning formulation that jointly learns a neural operator and a low-dimensional latent representation through factorized prediction, trajectory-decoupled sampling, and dimension selection. Across diverse systems, the learned latent representation captures the intrinsic dimensionality of system variation and organizes system instances in a smooth and approximately invertible latent structure aligned with the underlying governing factors. This organization enables generalization to previously unseen system instances, including zero-shot extrapolation across regimes and stable long-horizon prediction. These results establish an interpretable paradigm for operator learning in the absence of explicit factor supervision.

A key question in operator learning is how to design surrogate operators with provable approximation guarantees in reasonable computational time. Whereas smooth operators can be approximated efficiently, i.e., with at least algebraic convergence in the amount of training data, learning finitely regular operators is known to be less efficient. The reason is an intrinsic curse of sample complexity, which allows only subalgebraic sample complexity rates. This fact makes it all the more important to develop algorithms which provably achieve these rates. In this work, we present a fully data-driven algorithm, termed Hermite-PCA approximation, for learning Gaussian Sobolev operators with near-optimal sample complexity. It employs principal component analysis and weighted least-squares methods and is therefore computationally efficient. Moreover, it is spectral, in the sense that it achieves faster (and near-optimal) convergence the higher the Sobolev regularity. We provide a full error analysis of this algorithm, taking into account all sources of error, along with numerical experiments that verify our theoretical results and empirically confirm the efficacy of Hermite-PCA approximation for learning Sobolev operators.

In this paper, we propose an efficient hybrid least squares/gradient descent (LSGD) method for MIONets to accelerate training. This method generalizes the LSGD method for DeepONets. Since MIONet is the sum of the entrywise product of multiple branch networks and a trunk network, it can be viewed as a multilinear function with respect to the last layer parameters of each branch network. These sets of parameters can be optimized using the alternating least squares method, where we solve the LS system for a single branch network in turn. To handle the large-sized system matrix, we introduce Kronecker and Khatri-Rao products and tensor permutation matrices to factor the large matrix into small ones. Our method is compatible with a general type of $L^2$ loss with regularization terms for the last layer parameters of each branch, where linear operators can be applied to the MIONet output in each loss term.

We study kernel-based operator learning in a two-stage sampling framework, where an offline kernel regression operator learns a discretized representation of the target operator from input-output pairs and an online kernel reconstruction operator recovers the output function from predicted observations. Our main theoretical contribution is an explicit budget allocation condition relating the number $N$ of training pairs, the number $n$ of input observations, and the output resolution $m$. The condition is derived from a coupled error analysis that interprets the surrogate as a reconstruction from approximate data. This yields a decomposition of the total error into reconstruction and learning contributions that can be analyzed independently. As a consequence, we obtain quantitative scaling laws describing how $N$, $n$, and $m$ must be coupled to guarantee convergence and to balance offline learning and online reconstruction errors. The resulting estimates extend previous analyses of kernel-based operator learning. We further introduce a physics-informed extension that incorporates knowledge of the underlying PDE at evaluation time. Rather than encoding constraints directly into the kernel, we augment the online reconstruction step by penalizing PDE residuals at collocation points. The method requires no retraining for new inputs. Numerical experiments illustrate the theoretical findings and demonstrate the effectiveness of the proposed physics-informed reconstruction strategy.

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.

Operator learning has emerged as a powerful tool for modeling complex physical systems in functional spaces. However, their neural network-based architectures make them opaque models, obscuring the reasoning behind their predictions. In this work, we introduce a self-explainable operator learning framework that overcomes this challenge by reformulating operator learning as a linear combination of generalized functional linear models expressed through integral equations. Exploiting the additive decomposability of these integral equations, we divide the input domain into subdomains and compute localized integrals to evaluate the contribution of each region to the final prediction. This decomposition enables direct interpretability where the model explains both inputs and outputs by linking specific input regions to corresponding output patterns, thereby revealing which spatial features drive predictions. We demonstrate the framework on function-to-scalar and function-to-function mappings in fluid flow problems involving blood flow and unsteady aerodynamics. The results show that the operator most often prioritizes regions with strong feature gradients, providing physically meaningful insight into the model's decision-making process. Comparisons with established post-hoc explainability methods demonstrate qualitative agreement while highlighting the key advantage of the proposed approach: explainability is embedded directly within the operator structure itself and does not require an external tool. Therefore, our framework provides a mathematically transparent and physically interpretable approach to uncover relationships within data, fostering trust in machine learning for scientific applications by enabling more informed data-driven analysis of physical systems.

Dual-energy CT (DECT) exploits attenuation differences across different X-ray spectra to provide richer material information and has been widely used in medical imaging. While sparse-view acquisition can lower radiation exposure, it makes DECT material decomposition even more challenging, as the problem is nonlinear and ill-posed. Existing deep unrolling approaches generally do not explicitly incorporate the Jacobian operator induced by the nonlinear forward model, and their sparsity priors are still mainly built on conventional convolutions, which are insufficient for modeling global structural information. This study addresses the challenge of DECT multi-material decomposition in sparse-view settings by representing it as a sparse-regularized nonlinear least-squares problem. To solve it, we propose an iterative dual-domain refinement network (DECT-DRNet). In each iteration, the filtered back-projection (FBP)-based Jacobian approximation module is used first to generate an intermediate material decomposition result. Here, we characterize the forward process of material decomposition using a nonlinear operator, and then construct a theoretically grounded learnable approximation of the adjoint Jacobian operator by integrating the FBP algorithm with a U-Net into the backward process. In addition, to address the limitation of existing deep learning-based decomposition methods in globally suppressing noise and artifacts, we introduce a learnable sparse dual domain regularization term that incorporates Fourier convolutional residual blocks. This refinement block combines geometric feature extraction in the image domain with noise suppression in the frequency domain, allowing the model to capture both global and local features while maintaining structural details. DECT-DRNet demonstrates its ability to achieve more accurate material decomposition under sparse-view conditions.

Training operator-learning models for large-scale problems governed by partial differential equations (PDEs) is challenging due to the curse of dimensionality, memory constraints, and limited training data. These challenges arise in many scientific and engineering applications, including subsurface flow, climate modeling, and geological carbon storage (GCS). In this work, we propose a scalable operator-learning framework based on the Karhunen-Loeve Deep Neural Network (KL-DNN) and demonstrate its performance for modeling GCS. The model is trained on a dataset comprising 100 samples of large-scale simulations in a three-dimensional domain with 1.7 million cells and 50 time steps. The KL-DNN method constructs latent spaces using low-rank singular value decomposition of static properties and a nested Karhunen-Loeve expansion for dynamic pressure fields, enabling full-resolution predictions without subsampling or spatial coarsening. The KL-DNN model achieves an average root mean square error (RMSE) of 1.1 psi for pressure (0.04% relative error with respect to the average pressure in the domain) and RMSE of 0.0146 for CO2 saturation (5% relative error with respect to the average saturation inside the plume). The model requires 20 minutes of training on a single GPU, representing a 19% reduction in the pressure errors, 7% reduction in the saturation error, and a two-order-of-magnitude speedup compared to DeepONet trained on the same dataset. These results, along with inference time of less than one minute, establish the proposed model as a practical and accurate solution for large-scale PDE problems, enabling rapid uncertainty quantification, history matching, and real-time decision support.

Autonomous Underwater Vehicles (AUVs) rely heavily on the fusion of inertial sensors and Doppler velocity logs (DVLs) for navigation. In standard autonomous navigation systems, the DVL measures four beam velocities, thereby enabling the estimation of the AUV velocity vector. However, during real-world missions, the DVL may receive noisy or incomplete beam measurements due to marine obstacles, seabed reflections, or environmental disturbances. Furthermore, some low-cost underwater platforms operate without inertial sensors to reduce system complexity and cost. In such cases, reliable estimation of the AUV velocity vector in real-world missing beam scenarios becomes challenging, leading to degraded navigation solutions. To circumvent these challenges and enable resilient underwater navigation, we propose DVL-DeepONet, a physics-guided deep neural operator framework along with three variants. The proposed models are designed to estimate DVL-based velocity information under multiple operational scenarios, including (i) noise-resilient estimation in coupled inertial/DVL measurements, (ii) DVL-only learning, and (iii) beam measurement recovery. By learning a nonlinear operator that maps temporal inertial/DVL observations directly to vehicle velocity while enforcing DVL measurement physics through a consistency constraint, the proposed approach enables robust velocity estimation even under degraded sensing conditions. The proposed framework is validated using real-world AUV experiments, comprising a cumulative path length of approximately 10,000 m. Experimental results demonstrate that the proposed DVL-DeepONet architectures outperform baseline model-based approaches and learning-based algorithms by 40%.

Neural operators learn mappings between function spaces, but are typically developed with dense input-output training fields and fully observed inputs at inference. Many scientific problems require instead predicting solution fields from sparse, irregular, or partial observations under uncertainty. We introduce Neural Operator Processes (NOPs), a framework that unifies neural-process conditioning with neural-operator decoding to predict full output fields from limited context. NOPs condition on sparse joint input-output observations and support deterministic and probabilistic prediction within a shared encoder-decoder architecture. We study two conditioning strategies, convolutional pooled summaries and query-aligned attention, and analyze how their interaction with latent stochastic variables depends on PDE geometry. Across function regression and three PDE benchmarks, we find that sparse conditional operator learning is viable and can match dense-grid behavior in several regimes, that preserving local context-query geometry is essential in non-periodic settings but less so in spectrally smooth periodic regimes, and that uncertainty-aware operator learning succeeds when latent conditioning complements rather than overwrites the local geometric pathway. These results provide a basis for probabilistic operator learning under partial observations and help bridge operator learning and probabilistic meta-learning in function space.

We develop approximation and generalization error estimates for multi-input neural operators, with the output error measured in Sobolev norms. In contrast to standard operator-learning settings with a single input function, our framework allows multiple input functions defined on possibly different domains, with different dimensions and Sobolev regularities. The derived rates explicitly quantify the contribution of each input space to the final error bound. In particular, in the balanced regime, the approximation and generalization rates are governed by the interaction between the input dimensions, regularities, and Sobolev orders, while the dependence on the model complexity retains a $\log\log/\log$-type structure. Our analysis provides a general theoretical framework for multi-input operator learning, including Sobolev training, and is applicable to operator learning problems arising from partial differential equations and scientific computing.

We study the operator-theoretic core of Q-learning in continuous-time stochastic control with continuous states and actions. In value-based reinforcement learning, each Q-learning or DQN update is built from a Bellman optimality target; our analysis isolates this target in a diffusion setting and studies its regularity and approximation complexity. Under uniform ellipticity and Hölder-regular coefficients, we show that a Bellman update maps bounded inputs into an anisotropic regularity class, smoothing the state variable while leaving only Lipschitz dependence on the action variable. This yields a compact family of Bellman iterates and motivates a tensor-product DeepONet architecture adapted to the mixed regularity of the problem. We then derive explicit approximation and resource bounds, together with a stiffness--complexity trade-off as the time step $δ\to 0$. The resulting theory makes a direct contribution to Q-learning theory at the level of Bellman target regularity and approximation in continuous stochastic control. At the same time, we do not claim a full convergence theorem for practical sampled Q-learning with exploration, replay, and stochastic gradient updates.

Predicting the Kohn-Sham Hamiltonian with machine learning can accelerate density functional theory while retaining access to molecular orbitals, energy levels, and electronic-structure observables that energy-only surrogates cannot resolve. Yet element-wise agreement with the converged Hamiltonian, an implicit fixed point of the self-consistent field iteration, does not determine the occupied subspace that governs orbital energies and densities. Here we present HamEvo, a neural operator that learns the single-step self-consistent update and returns the converged Hamiltonian as its fixed point. HamEvo is pre-trained on intermediate self-consistent trajectories and calibrated at equilibrium with density-matrix supervision. Across benchmarks from MD17 to drug-like QMugs, HamEvo lowers Hamiltonian errors by 35-49% over direct-regression and deep-equilibrium baselines, and predicts QMugs HOMO and LUMO energies with mean absolute errors of 0.036 and 0.053 eV, near the 1 kcal/mol chemical-accuracy scale. Few-shot fine-tuning with only 20 reference conformations extends HamEvo to molecules of up to 122 atoms, well beyond the size range covered by pre-training. With thermal molecular-dynamics sampling, HamEvo captures temperature-dependent HOMO-LUMO gap renormalization beyond the harmonic approximation. Inference is up to 242 times faster than conventional DFT.