Advection-Reaction-Diffusion

We develop a hybrid modeling framework for coupling pre-trained numerics-informed neural networks (NINNs) with classical full order models (FOMs) using the overlapping Schwarz alternating method. We consider the two-dimensional advection-diffusion equation in the advection-dominated, Peclet-number 10^6 regime. We first demonstrate that, unlike the corresponding physics-informed neural network (PINN), a monolithic NINN can be accurately trained on our model problem without domain decomposition. We then employ overlapping multiplicative Schwarz as a deployment mechanism for coupling a pre-trained, subdomain-local NINN with a neighboring FOM, with the NINN weights held fixed throughout the Schwarz iteration. We consider two training approaches for the subdomain-local NINNs: a top-down approach, in which boundary data are obtained from a coupled Schwarz solve on the full domain with a FOM on each subdomain (FOM-FOM Schwarz), and a bottom-up approach, in which boundary traces are generated synthetically on the NINN subdomain without requiring any full-domain solves. The resulting hybrid NINN-FOM solutions agree closely with the corresponding FOM-FOM Schwarz solutions, with the top-down and bottom-up training approaches yielding comparable accuracy.

Hybrid domain decomposition methods provide a flexible framework for coupling full order models (FOMs) and reduced order models (ROMs), but typically assume the model assigned to each subdomain is fixed throughout a simulation. This is limiting for transient problems in which localized features propagate through the domain and the regions requiring high-fidelity resolution change over time. We introduce a reinforcement learning (RL)-based approach for online adaptation of FOM-ROM models coupled via the overlapping Schwarz alternating method (O-SAM), an iterative domain decomposition method that solves subdomain-local problems while exchanging solution information through transmission boundary conditions on overlapping interfaces. Deep Q-networks (DQNs) are trained offline to select among subdomain-local FOMs and pre-trained Operator Inference (OpInf) ROMs using a reward balancing accuracy, cost, and model-switching frequency. Once trained, the policies are deployed predictively on problem instances not seen during training, without requiring a reference FOM solution. We demonstrate the approach on two examples: a 1D advection-diffusion problem with a moving front, and a 3D linear elastic wave propagation problem implemented in the Norma.jl solid mechanics code. For the advection-diffusion benchmark, the learned policy dynamically allocates high-fidelity resolution as the front propagates and outperforms static FOM/ROM assignments; letting the agent also adapt the domain decomposition provides no further benefit. For the elastic wave benchmark, learned policies for two and three subdomain decompositions track the propagating wave by assigning FOMs to subdomains containing the wave and ROMs elsewhere, as expected. Our results demonstrate the potential of RL to enable predictive online adaptation of model fidelity within Schwarz-based hybrid simulations.

The North Pacific Subtropical Gyre (NPSG) is a major accumulation zone for floating plastic debris, resulting from basin-scale convergent ocean circulation. Effective cleanup strategies in this region rely on accurate forecasts of Lagrangian particle drift. Here, we introduce Drift Field Net (DFN), a deep neural network that predicts ocean surface flow fields from operational satellite observations. DFN is trained using a novel two-stage strategy that combines pretraining on simulated data with Lagrangian fine-tuning based on an advection-consistent loss function. This physics-informed optimization directly improves the accuracy of particle trajectory predictions. We evaluate DFN against an operational physics-based forecasting system and demonstrate the potential of deep learning for ocean surface flow prediction. On in situ drifter trajectories, DFN reduces the mean positioning error by 20 km after a 7-day forecast compared with the operational model. Furthermore, Lagrangian fine-tuning with the proposed advection loss further reduces the positioning error by 10 km, highlighting the benefits of incorporating Lagrangian constraints into the training process.

Machine learning models used in engineering are typically trained within limited operating ranges, yet reliable predictions are often required beyond these domains. Consequently, the primary challenge is extrapolation rather than interpolation. Rigorous validation is hindered by the scarcity of data outside the training range. To address this limitation, a novel extrapolation framework is integrated with established machine learning architectures to enable accurate and physically consistent predictions beyond the training domain. The framework is established by systematically evaluating two physics-guided architectures: a Bidirectional Long Short-Term Memory (BiLSTM) network and a Physics-Informed Neural Network (PINN). A classical one-dimensional transient diffusion problem is adopted as a benchmark because its exact analytical solution provides unlimited, reliable data across the spatio-temporal domain, enabling rigorous quantitative validation. The problem is particularly challenging because the solution evolves from an initial singularity through a strongly nonlinear transient regime before approaching a steady-state linear profile. When training data are confined to an intermediate portion of this evolution, backward extrapolation toward the singularity becomes especially demanding. To improve reliability, physics-guided coordinate transformations, boundary-aware learning strategies, and stability-enhancing temporal marching are incorporated. Extrapolation is evaluated using a train-predict-validate-extend strategy, in which validated predictions are recursively added to the training set to progressively extend the prediction horizon. The results demonstrate accurate and physically consistent predictions beyond the training domain, highlighting the framework's potential for engineering applications where data availability is limited.

Fractional partial differential equations describe nonlocal dynamics, but discovering them from noisy data is difficult because fractional differentiation amplifies high-frequency measurement noise and the derivative orders are unknown. We propose Weak-Pareto, which combines an adjoint-consistent weak formulation of fractional terms with Pareto-based subset selection over discrete term types and continuous fractional orders. For linear right-hand-side terms, the adjoint transfers fractional operators from measured fields to smooth test functions, replacing noise-sensitive pointwise differentiation with smoothing integration; for nonlinear terms, the noise-suppression effect is partial yet useful. Coefficients are fitted by ridge regression within a branch-aware differential-evolution search over the orders. The support size is then selected at the validation-error-complexity elbow. We show that the variance of fixed linear right-hand-side weak features vanishes under grid refinement, whereas noise amplification in pointwise fractional features increases with derivative order. Across fractional advection-diffusion, reaction-diffusion, and Burgers benchmarks, Weak-Pareto recovers parsimonious structures from clean and noisy measurements. In controlled advection-diffusion and Burgers comparisons, it retains the correct support at every tested multiplicative-noise level, whereas the unregularised strong-form counterpart largely fails once noise is introduced; this advantage persists under additive Gaussian noise. Ablations show that the weak library drives noise robustness and that continuous-order Pareto search avoids the support-selection failure of a dense fixed dictionary. On the advection-diffusion benchmark, Weak-Pareto yields more consistent operator recovery and substantially lower measured runtime than a contemporary neural baseline.

Physics-informed neural networks applied to the level-set formulation of interface advection commonly augment the residual and initial-condition losses with an eikonal regulariser, penalising the deviation of $\|\nablaφ\|$ from unity. A previous two-dimensional study identified this weight as the dominant hyperparameter and found its optimum shifts by four orders of magnitude between rigid-body and deforming flows, but left open whether these principles transfer to three dimensions and whether single-seed results survive run-to-run variability. We answer both by repeating the weight selection across four 3D benchmarks (translating sphere, rotating sphere, slotted sphere, reversed vortex), sweeping six weights with three seeds at full training budget under a pre-registered selection rule. The ordering transfers: the selected weight tracks how far the exact solution departs from the signed-distance property, spanning four decades from $10^{-1}$ where it holds exactly to $10^{-5}$ where the interface is stretched. Values transfer only benchmark by benchmark; two of four carry over unchanged and two do not, so inheritance must be verified. The multi-seed protocol reveals that at small weights the seed-to-seed standard deviation equals the error itself, and the regulariser reduces it by more than an order of magnitude, buying reproducibility as well as accuracy. We benchmark against a fifth-order WENO solver on identical grids and error measures; the classical scheme is more accurate on all four problems, by two orders of magnitude on smooth rigid advection, with a margin that narrows with geometric difficulty and is smaller in volume conservation than in the field norm. Finally, we show that the relative $L_2$ error cannot certify the preservation of thin features, and report a feature-restricted measure that can.

This paper proposes a localization framework that uses spatiotemporal fields governed by partial differential equations (PDEs) as localization signatures. Two PDE classes are considered: the shallow water equations, which describe free-surface flows in coastal and riverine environments, and the advection-diffusion equation, which models the transport and mixing of scalar quantities such as temperature, salinity, and dissolved oxygen. A numerical PDE solver provides predicted fields over the domain, and multiple field channels are fused as multimodal measurements to improve localization accuracy. We formulate the problem within a Rao-Blackwellized particle filter (RBPF) that partitions the vehicle state into a nonlinear component sampled by particles and a linear sensor bias component tracked analytically via per-particle Kalman filters. This factorization reduces the required number of particles compared to a standard particle filter while accounting for realistic sensor drift. Simulation studies on both PDE scenarios show that the RBPF consistently outperforms a standard particle filter in terms of final position error and Root Mean Square Error (RMSE) across varying particle counts. Field experiments with an autonomous surface vehicle measuring salinity, temperature, and dissolved oxygen validate that PDE-governed environmental fields provide sufficient spatial variability for practical localization. Related experimental videos are available at https://localization-environmental-pdes.github.io/.

Spatial atomic layer deposition (SALD) is a leading atmospheric-pressure, high-throughput route to industrial ALD, but design and control are limited by the cost of predicting surface coverage: high-fidelity CFD is far too slow for operating-window scans, while analytic models miss transport modulation such as the gas curtain. We present a physics-chemistry-informed neural network (PCINN), a hybrid surrogate with CFD-level accuracy at real-time speed: a query returns coverage in about 7 ms, roughly 5x10^4 times faster than a CFD solve, reaching a test R^2_log = 0.998 (leave-one-out R^2_raw = 0.974) from only 30 training cases spanning four orders of magnitude in coverage. The architecture is not a black box: a small network learns only the operating-condition to near-wall concentration closure, while the known surface kinetics is a hard-coded, trainable chemistry layer integrated along the substrate trajectory. This single-scalar bottleneck keeps it accurate under sparse data, interpretable and invertible. We add a full identifiability analysis (Fisher information, profile likelihood). The adsorption energy E_ads and desorption rate k_des are robustly identifiable; k_ads is not separately identifiable at a single temperature (only k_ads*c_wall is). Across four temperatures the prefactor nu and E_ads bind along a weakly identifiable degeneracy valley of slope 0.065 eV/decade, derived analytically as k_B T_eff ln(10) and turned into a reliability diagnostic: a seven-chemistry mismatch matrix shows it is invariant under any single-Arrhenius mismatch and shifts only when a second thermally activated process appears, so a slope departure flags unmodelled site heterogeneity. Data come from simulation with known ground truth inverted by the same kinetic form, so the study verifies pipeline self-consistency and the identifiability boundary, not real parameters.

Existing cross-domain few-shot segmentation approaches suffer from high training costs due to source-domain episodic training and pixel-wise dense prediction, while often producing fragmented and noisy predictions. To overcome these issues, we propose a training-free entity-level few-shot segmentation framework for remote sensing images with advection refinement. Specifically, we first leverage SAM3's generic geometric priors to generate category-agnostic entity primitives. By reformulating few-shot inference from pixel-level prediction to entity-level reasoning, foreground and background prototypes are constructed and combined with dense textual semantic responses from SAM3 to build a multi-modal semantic potential field. Furthermore, an advection equation-based semantic refinement mechanism is introduced to propagate category-aware information across both feature and similarity spaces, enhancing semantic continuity and suppressing local texture noise. Extensive experiments on multiple remote sensing datasets demonstrate that the proposed framework effectively mitigates domain shift and local noise, substantially improving SAM3's adaptation capability for remote sensing few-shot segmentation without additional training. Our code will be publicly available at https://github.com/yu-ni1989/ELFSS-AR.

Sparse identification of nonlinear dynamics (SINDy) and PDE functional identification (PDE-FIND) recover parsimonious ordinary and partial differential equations (ODEs and PDEs) from data. However, sparse and noisy temporal measurements can make derivative estimates unreliable. To address this problem, we evaluate Koopman-based upsampling techniques implemented with dynamic mode decomposition (DMD), extended DMD (EDMD), and optimized DMD. These methods learn finite-dimensional approximations of Koopman evolution on selected observables and are used to interpolate and denoise snapshots inside the observed time window before derivative estimation and sparse regression. The empirical benchmark comprises two ODE systems, Lorenz-63 and Van der Pol, and three periodic PDE systems, Burgers, Fisher-Kolmogorov-Petrovskii-Piskunov (Fisher-KPP), and linear advection-diffusion, over sparse and noisy sampling regimes. Polynomial EDMD gives the strongest ODE results, especially in coefficient accuracy. The PDE results are system-dependent: low-rank DMD-assisted reconstructions improve Burgers and advection-diffusion discovery, while the raw baseline (without upsampling) remains competitive for the Fisher-KPP data. A comparison against linear and smoothing-spline interpolation techniques shows that the selected Koopman-based preprocessors provide overall performance gains over these non-dynamical alternatives. We also demonstrate that DMD-assisted upsampling can stabilize Pareto-based non-oracle support-size selection. Overall, Koopman-based upsampling is best viewed as a dynamics-aware preprocessing step that can reduce derivative-estimation error when its observable representation and low-rank structure are appropriate for the data.

Source apportionment from sparse urban air-quality sensors is an inverse problem limited by sensor placement, wind-driven transport, background variation, and noise. Known or proxy emission inventories make attribution meaningful by restricting the unknown source field to a finite set of candidate groups, but do not guarantee those groups are distinguishable from the observations. We represent time-varying source activity with a low-dimensional nonnegative temporal basis and formulate inventory-based apportionment as a wind-conditioned lagged inverse problem in which each source--basis coefficient produces a sensor-time fingerprint. After projecting out a separate low-dimensional background space, the relevant object is the projected lagged response matrix $\widetilde H_Φ$: exact identifiability at the chosen basis resolution requires its full column rank, while noise-robust attribution is controlled by its singular values, coefficient visibility, background absorption, pairwise coherence, and ray distance. We propose an identifiability-aware apportionment (IASA) framework that estimates nonnegative source--basis coefficients, reconstructs activity trajectories, and reports uncertainty and conservative grouping recommendations for indistinguishable sources. We instantiate it on a New Delhi platform built from government PM$_{2.5}$ and wind records, regulatory sensor locations, and four proxy source groups, and define controlled and observed evaluations of recovery, ambiguity, wind diversity, background stress, transport error, inventory robustness, and residual adequacy. IASA reports the attribution resolution defensible under the declared inventories, transport, background, lag, and noise rather than the most detailed possible vector.

Physics-informed neural networks (PINNs) often face ill-posed optimization, competing losses, and parameter compensation in partial differential equation (PDE) inverse problems. Transfer learning can reuse source-task representations, but direct fine-tuning may induce negative transfer when source and target physics differ, leading to low field error but inaccurate parameter recovery. To address this issue, we propose Target-Guided Selective Reweighting PINN (TGSR-PINN), a target-evidence-driven representation correction method for PINN inverse transfer learning. TGSR-PINN transfers source network weights and biases but initializes target physical parameters independently. After short target adaptation, it scores neurons using first-order Taylor sensitivity and pre-activation variance on fixed batches. These scores are converted into continuous weak-adaptation signals using a Gaussian mixture model with rank fallback. TGSR-PINN then applies bounded selective soft decay to the corresponding input weight rows and biases without pruning or resetting them. Experiments on a zero-source high-Péclet inflow--outflow problem with nonzero Dirichlet data and an outflow boundary layer, Allen--Cahn to Burgers cross-PDE transfer, and 5%-noise reaction--diffusion inverse problems show that TGSR-PINN improves parameter recovery while maintaining low field error. Ablation studies indicate that neuron target scoring, weak-adaptation estimation, layer protection, and selective soft decay jointly contribute to the observed benefits.

Many real-world systems are organized as networks where spatio-temporal dynamics unfold along connections and not discretely between nodes. Examples include utility networks such as water distribution systems or gas networks, electrical grids, and traffic flow networks. Such systems are naturally modeled as metric graphs, where edges correspond to one-dimensional Euclidean subspaces connected at vertices. Metric graphs are independent of an underlying global Euclidean space, limiting direct application of typical PINNs and operator-learning methods. Especially transport dynamics like advection require a methodology able to capture antisymmetric and long-range dependencies on graphs, which is itself a challenge. We propose a novel physics-informed message passing operator that encodes linear advection on metric graphs as an inductive bias. In the purely advective setting, the operator provably recovers the exact dynamics up to a theoretically derived discretization error without any training. Combined with trainable components like MLPs, our message passing operator extends to realistic advection-reaction dynamics in water distribution systems, where we achieve superior performance compared to baselines and zero-shot generalization across different graph topologies.

Forecasting longitudinal brain lesion evolution is critical for disease monitoring and treatment planning. Existing approaches typically learn a direct mapping from a baseline image to a future observation, without explicitly modeling the physical mechanisms underlying the lesion progression. Such an entangled modeling of structural deformation and image intensity variation limits physical plausibility, model generalization, and interpretability. To address this, we propose PDF, a Physics-grounded Disentangled Flow matching framework for longitudinal brain disease forecasting. We explicitly decompose the longitudinal modeling of lesion growth into two processes, each learned by a dedicated flow matching network: morphology evolution, which captures lesion growth and structural deformation; and intensity evolution, which models signal changes driven by variations in lesion concentration. To enforce physics-grounded constraints, we introduce a PDE-regularized loss based on lesion growth dynamics, that enforces a diffusion-reaction-advection formulation for morphological evolution. Experiments on three public longitudinal datasets spanning diverse brain diseases demonstrate state-of-the-art performance, validating the effectiveness of the disentangled modeling framework and physics-grounded learning design. Code is publicly available at https://github.com/jhuldr/PDF.

We develop the fTNN, a deterministic tensor neural network subspace method for problems involving the fractional Laplacian on bounded domains, taking the fractional Poisson equation and time-dependent fractional advection-diffusion equation as typical representatives. The work employs a geometry-adapted integration split featuring a spatially dependent near-field radius, which decomposes the fractional Laplacian into three contributions: a singular near field, a regular interior far field, and an analytical exterior far field. Then the singular radial integrals are treated by Gauss-Jacobi quadrature, the regular radial integrals by Gauss quadrature, and the angular variables by deterministic angular quadrature, yielding a fully deterministic integration framework of the fractional Laplacian operator. To accurately resolve low-regularity solutions and the associated loss functional, we construct boundary-singularity-aware trial functions enriched with explicit boundary features, and propose two strategies for automatically selecting the leading exponent and evaluating the loss function from the singularity structure induced by the fractional operator, or jointly by the fractional operator and the source term. For time-dependent fractional PDEs, we design a spatiotemporally separable neural network that factorizes the time-space residual into a sum of low-dimensional temporal and spatial integrals, and we integrate this representation with an alternating neural network subspace optimization strategy for efficient training. Numerical experiments show that the proposed framework attains high accuracy on the tested benchmarks and improves substantially over existing fPINN and Monte Carlo baselines, particularly for problems with strong boundary singularities and long-time simulations.

Event cameras enable high-frequency visual perception with microsecond latency, offering advantages for dynamic scenes. However, event-based small object detection remains challenging due to sparse asynchronous measurements and weak object responses that are easily disrupted by noise. Limited spatial support causes small-object signals to lose temporal continuity, resulting in fragmented and unstable predictions. To address this issue, we propose a physics-guided advection-consistent modeling framework, termed PACT, which formulates event evolution as a motion-driven feature transport process. Instead of relying solely on local spatio-temporal aggregation, PACT propagates features along estimated velocity fields and enforces trajectory-level consistency through advection constraints. This design preserves weak event responses over time and prevents their degradation under complex background interference. Technically, PACT integrates motion-aware feature extraction with a differentiable advection-based transport operator, enabling coherent motion representation and effective noise suppression during temporal evolution. Extensive experiments on benchmark event-based datasets demonstrate that PACT consistently outperforms state-of-the-art methods, achieving improvements of 20.72% in IoU and 15.03% in accuracy while maintaining comparable computational efficiency. The code is publicly available at https://github.com/fulongcai/PACT.

Neural Controlled Differential Equations (NCDE) provide a powerful continuous-time framework for forecasting time series, but standard graph-based extensions typically learn spatial structure purely from data, even in settings where a directed graph structure is known a priori. We introduce Informed Neural controlled Differential EQuationS (INDEQS), a graph-based NCDE forecasting method that incorporates prior knowledge of a directed graph at distinct architectural positions. INDEQS separates inner mixing of hidden states across graph nodes from outer mixing between vector field and control, and offers both a lightweight graph-constrained variant and a more expressive variant, learning additional graph connections from data via adaptive graph convolutions. To systematically study when graph informedness is beneficial in forecasting, we devise a continuous advection simulation on directed graphs, yielding synthetic spatio-temporal datasets with known ground-truth flow structure. We then evaluate INDEQS on two real-world tasks: river discharge forecasting on a hydrological network and traffic flow prediction on PeMS08. Across these synthetic and real-world benchmarks, outer informedness consistently improves mean absolute error over an uninformed NCDE with comparable parameter count, particularly on larger graphs, while inner informedness offers a more parameter-efficient alternative when strict adherence to a known adjacency is desired. A comparison of discrete convolutional and continuous-time decoders further shows that continuous decoders yield better accuracy and greater temporal flexibility on real-world tasks. An implementation of INDEQS and the advection simulation is available at https://github.com/Mitchi1/indeqs.

This study develops a two-domain physics-informed neural network framework for contaminant transport through a GCL/SL composite liner system, in which the thin GCL layer is treated using a steady-state advection-dispersion-biodegradation formulation and the underlying soil liner is modeled as a transient transport domain. Two formulations are evaluated against analytical and finite-element reference solutions under different leachate-head conditions: a standard PINN with soft constraint enforcement (Std-PINN) and a hard-constrained PINN (H-PINN), in which selected boundary and initial conditions are embedded directly into the trial solutions. The Std-PINN captures the overall breakthrough behavior but shows larger errors during the early transport stage, particularly under higher leachate heads where advective transport becomes more pronounced. The H-PINN reduces the optimization burden associated with penalty-based constraint enforcement and provides more accurate and stable concentration predictions, lowering the MAE from approximately 0.058-0.067 for the Std-PINN to about 0.011-0.023 for the H-PINN, while reducing the MRE from approximately 9.10%-19.16% to about 2.08%-3.14%. Parametric analyses confirm that the H-PINN with the tanh activation function and an optimized network structure provides the best predictive accuracy. The H-PINN is further extended to inverse modeling for identifying the SL degradation half-life from limited concentration observations, showing reliable convergence toward prescribed values and acceptable robustness under low-to-moderate observation noise.

We establish explicit lower bounds for advection-diffusion equations in three settings: a polynomial $\dot H^{-1}$ bound for inviscid shears with $u\in L^\infty_t W^{1,1}_y$, a uniform positive lower bound on the mixing scale for diffusive shears, and an exponential $L^2$ bound for rapidly oscillating time-periodic flows. All constants are explicit in the data. The proofs were generated entirely by a multi-agent math proving system, QED, without expert human intervention, serving as a test of AI's capability to produce rigorous mathematics.

Data assimilation (DA) addresses the problem of sequentially estimating the state of a dynamical system from noisy and incomplete observations. In this work, we employ a diffusion model as a world model to simulate and predict the system's dynamics. Recently, score-based diffusion models have learned global diffusion priors that effectively model (stochastic) dynamics, revealing strong potential for data assimilation. In this paper, we investigate how information from noisy observations can be incorporated to enable continuous correction and refinement of the predicted system state when using a diffusion prior. Motivated by particle filtering methods, we represent the posterior distribution using a set of particles. After receiving noisy observations, the diffusion model is guided using the observation likelihood to steer the generation process toward observation-consistent states. Nevertheless, such guidance does not guarantee sampling from the true posterior. We therefore employ a Sequential Monte Carlo approach over the diffusion trajectory, viewed as a path measure, to reweight and resample particles, thereby correcting the generation process and ensuring convergence toward the desired posterior distribution. This leads to an unbiased particle filtering method that rigorously fuses observational data with diffusion model simulations.

Traffic state estimation from sparse fixed sensors is challenging because physics-informed neural networks (PINNs) tend to over-smooth sharp transitions admitted by the Lighthill-Whitham--Richards (LWR) model. This study proposes Two-Stage Domain Decomposition Physics-Informed Neural Networks (TSDD-PINN), an observation-aligned framework for LWR-based offline speed-field reconstruction. The framework supports spatial, temporal, and space--time refinement. Matched direction analysis shows that spatial refinement has the lowest mean error and less than half the training time of space--time refinement in the tested setting, while temporal refinement is faster. A global parent PINN is first trained. In the controlled spatial implementation, its residual profile guides a deterministic partition for warm-started child networks. An optional operational safeguard retains Stage~1 when the prespecified screen does not activate. The primary I-24 MOTION evaluation spans five days, five sensor configurations, and ten seeds per configuration, yielding 1{,}500 runs. Controlled TSDD-PINN attains the lowest relative $L_2$ error in 18 of 25 configurations and 14 of 15 sparse-sensing cases, while training 2.4 times faster than the extended PINN (XPINN) baseline under the evaluated implementations and training budgets. Non-neural comparisons show that the advantage over interpolation is concentrated under sparse sensing, whereas dense sensing often favors interpolation. A separate 250-run operational evaluation finds infrequent activation and motivates the Stage-1-preserving safeguard. The residual is treated as an indicator of model difficulty rather than a validated shock detector. The evidence supports a sensing-density-dependent operating range rather than uniform improvement.

Random-feature neural networks (RFNNs), including architectures with fixed hidden layers and analytically determined output weights, offer fast training but often suffer from issues due to dense representations of the hidden layer activation. Their reliance on dense feature mappings and least squares solvers can limit scalability and numerical stability, particularly for high-dimensional or stiff systems. Specifically, the activation matrix is observed to be low-rank and extremely ill-conditioned. In this work, we propose a sparse framework for RFNNs that integrates structured sparsity into the hidden layer activations that increases the rank and employs Sparse Singular Value Decomposition (sSVD) for solving the resulting linear least squares problem scalably and efficiently while catering to the bad condition number. We explore the theory behind Lanczos-Golub-Kahan Bidiagonalization technique for sparse SVD and conduct some experiments to identify some limitations and justify the requirement for orthogonalization step in our application. Then, we demonstrate that the proposed method maintains or improves solution accuracy for solving the benchmark one-dimensional steady convection-diffusion equations case having stronger advection, while achieving substantial gains in training efficiency and robustness compared to standard dense implementations.

Machine-learned surrogate modeling of advection may accelerate geoscientific models, but existing approaches have either achieved limited speedup or have sacrificed spatial resolution compared to the model they are trained to emulate. We developed a machine-learned solver that speeds up advection simulations without sacrificing spatial resolution through the use of temporal coarse-graining, where the model is trained to take larger integration steps than dictated by the Courant-Friedrich-Lewy (CFL) condition. Our solver framework includes a convolutional neural network that takes concentrations and CFL numbers as inputs and outputs mass flux. Our solvers emulate 10-day ground-level horizontal advection simulations with r$^2$ values against the baseline ranging from 0.60--0.98 with temporal coarsening factors of 4 to 32 times the baseline integration time step. Speed increases and accuracy decreases with increased coarsening, with $r^2 = 0.24$ in accuracy lost for every factor of 10 gained in speed, reaching a maximum 92$\times$ speedup while maintaining $r^2 = 0.60$. We deliberately trained our solvers only on January ground-level wind data to examine their ability to generalize across seasons and vertical heights. The 4$\times$-coarsened learned solver successfully reproduces simulations over 72 vertical levels. The 8$\times$--16$\times$ solvers (but not 32$\times$) emulate most vertical levels. The learned solvers also generalize well across seasons, except for instabilities in June and October. With additional fine-tuning, these learned solvers could be appropriate for operational use where trading accuracy for speed could be advantageous, such as in screening tools, in ensemble simulations, or with data assimilation.

Neural operators have emerged as powerful data-driven surrogates for learning solution operators of parametric partial differential equations (PDEs). However, widely used Fourier Neural Operators (FNOs) rely on global Fourier representations, which can be inefficient for resolving anisotropic structures, sharp gradients, and spatially localized discontinuities that arise in shock-dominated and multiscale regimes. To address these limitations, we introduce the Shearlet Neural Operator (SNO), a neural operator architecture that replaces the Fourier transform with a shearlet-based representation. Shearlets offer directional, multiscale, and spatially localized atoms with near-optimal sparse approximation of anisotropic features, providing an inductive bias aligned with PDE solutions containing edges, fronts, and shocks. SNO learns in the shearlet domain and reconstructs predictions via the inverse transform, retaining efficient spectral computation while improving locality and directional selectivity. Across seven benchmark PDE families, including strongly anisotropic advection, anisotropic diffusion, and nonlinear conservation laws with straight, curved, interacting, spiral, and polygonal shock structures, SNO consistently improves predictive accuracy and feature fidelity over FNO baselines, with the largest gains observed in anisotropic and discontinuity-dominated settings.

In this paper, we propose a Physics-Informed Neural Network framework for time-dependent simulations of pollution propagation originating from moving emission sources. We formulate a robust variational framework for the time-dependent advection-diffusion problem and establish the boundedness and inf-sup stability of the corresponding discrete weak formulation. Based on this mathematical foundation, we construct a robust loss function that is directly related to the true approximation error, defined as the difference between the neural network approximation and the (unknown) exact solution. Additionally, a collocation-based strategy is introduced to speed up neural network training. As a case study, we investigate pollution propagation caused by snowmobile traffic in Longyearbyen, Spitsbergen, supported by detailed in-field measurements collected using dedicated sensors. The proposed framework is applied to analyze the effects of thermal inversion on pollutant accumulation. Our results demonstrate that thermal inversion traps dense and humid air masses near the ground, significantly enhancing particulate matter (PM) concentration and worsening local air quality.

Physics-guided sampling with diffusion priors has recently shown strong performance in solving complex systems of partial differential equations (PDEs) from sparse observations. However, these methods are typically evaluated on benchmark problems that do not fully demonstrate their ability to generate temporally consistent solutions of time-dependent PDEs, often focusing instead on reconstructing a single snapshot. In this work, we apply these methods to gas-phase reaction kinetics problems governed by the advection-reaction-diffusion (ARD) equation, providing a setting that more closely reflects realistic laboratory experiments. We demonstrate that guided sampling can be used to reconstruct full spatiotemporal trajectories, rather than isolated states. Furthermore, we show that these methods generalise to previously unseen parameter regimes, highlighting their potential for real-world applications.

We present a novel probabilistic approach for optimal experimental path design. In this approach a discrete path optimization problem is defined on a static navigation mesh, and trajectories are modeled as random variables governed by a parametric Markov policy. The discrete path optimization problem is then replaced with an equivalent stochastic optimization problem over the policy parameters, resulting in an optimal probability model that samples estimates of the optimal discrete path. This approach enables exploration of the utility function's distribution tail and treats the utility function of the design as a black box, making it applicable to linear and nonlinear inverse problems and beyond experimental design. Numerical verification and analysis are carried out by using a parameter identification problem widely used in model-based optimal experimental design, namely a two-dimensional time-dependent advection diffusion problem in which the initial condition is the inference target. Experiments use both coarse and fine navigation meshes, with either a single moving sensor or a group of seven coordinated sensors, and the proposed approach is evaluated under D-, A-, and E-optimality criteria.

This paper presents a fully probabilistic approach for solving optimal experimental design problems under budget constraints. The experimental design is viewed as a random variable and is associated with a parametric conditional distribution that inherently models the budget constraints. The original optimization problem is replaced with an optimization over the expected value of the original objective, which is then optimized over the distribution parameters. The resulting optimal parameter (policy) is used to sample the feasible region of binary space to produce estimates of the optimal solution(s) of the original optimization problem. In this work we extend the family of conditional Bernoulli models to model the random variable conditioned by the total number of nonzero entries, that is, the budget constraint. This approach (a) is generally applicable to binary optimization problems with nonstochastic black-box objective functions and budget constraints; (b) employs conditional probabilities to model and sample only the feasible region and thus considerably reduces the computational cost compared with employing soft constraints; and (c) does not employ soft constraints and thus does not require tuning of a regularization parameter, for example to promote sparsity, which is generally challenging. The proposed approach is verified numerically using an optimal sensor placement experiment based on an advection-diffusion forward model in a parameter identification setup.