Partial Differential Equations

We present a numerical method for the forward solution of nonlinear partial differential equations (PDEs) in which Bellman-Kalaba quasilinearization reduces the nonlinear problem to a sequence of linear subproblems, each discretized by collocation onto a trial space that is linear in its parameters and solved by a single direct linear least-squares QR factorization. The trial space, which we term Linear-in-Learnables (LiL), comprises representations whose trainable parameters enter linearly, including random-feature extreme learning machines, spectral polynomial bases, and trigonometric expansions, each implemented as a physics-informed neural network. The method thus replaces the nonconvex gradient-based training that limits standard PINNs with a convex per-step solve. We establish local Newton-Kantorovich convergence of the outer iteration to a residual-limited neighborhood under an explicit smallness condition, with the limiting accuracy governed by the best-approximation residual of the trial space rather than by an optimization tolerance. The method, denoted LiL-Q, is assessed on seven benchmarks spanning scalar nonlinear PDEs (Bratu, viscous Burgers, Buckley-Leverett), coupled systems (plane-strain elasticity and the incompressible Navier-Stokes equations in two and three spatial dimensions), and steady-state Darcy flow with heterogeneous permeability. Across these problems, LiL-Q converges in single-digit outer iterations in most cases, even at the coarsest basis sizes and independent of the parameter count. When the exact solution lies in the span of the trial space, the method recovers it to machine precision in a single solve. On the Navier-Stokes benchmarks, it matches or exceeds published PINN solvers with up to two orders of magnitude fewer trainable parameters, without gradient-based optimization.

We propose a new weak-form Physics-Informed Neural Network approach (named INI-VPINN). INI-VPINN naturally incorporates Neumann boundary and interface conditions into the variational formulation. It removes the need for additional loss terms or multiple subdomain networks. This framework employs compact support weighting functions and integration by parts to implicitly impose flux and continuity constraints. In this way, it implicitly ensures physical consistency across material boundaries. The proposed method is tested on Poisson and Laplace problems with sharp interfaces and complex geometries. Results show that, compared with several other Physics Informed Neural Networks-based formulations, the INI-VPINN consistently achieves higher accuracy, smoother and faster convergence. The proposed framework provides a general approach for solving multimaterial problems with complex geometries and mixed Neumann-Dirichlet boundary conditions using neural networks. The implementation is publicly available in a GitHub repository.

Finite-horizon optimal-control computations repeatedly solve two-point Pontryagin boundary value problems whose conditioning can deteriorate as the horizon grows. We give a verifiable data-level certificate under which it does not. Hyperbolicity of the reduced state--costate transition matrix, together with scaled stable--unstable boundary transversality, yields an endpoint-corrected Green inverse with horizon-independent constants and weighted contractions transfer this inverse to the nonlinear problem, so the original Pontryagin endpoint rows $x_0=x_{\rm in}$ and $p_T=r_x(x_T,y)$ carry a unique local stationary branch whose first-order expansion and Lipschitz constants are uniform in the horizon. Consequently the finite-horizon feedback map is horizon-uniformly Lipschitz, first-order expandable, and satisfies an exact shrinking-horizon consistency identity. Symplectic and Riccati criteria certify the hypotheses from matrix data: every stabilizable definite linear-quadratic system with invertible dynamics and a locally concave terminal Hessian at the reference qualifies. Reproducible computations illustrate both certificates.

Operator learning is an emerging field at the intersection of machine learning and scientific computing. By learning mappings between function spaces, neural operators provide data-driven surrogate models for families of partial differential equations (PDEs). Once trained, these models can evaluate solution operators efficiently, making them suitable for many-query applications such as real-time prediction and parameter sweeps. However, maintaining high approximation accuracy and stable long-term predictions remains challenging for complex forward and inverse problems. To address these challenges, we propose the Starter-Iterator Neural Operator (SINO), which incorporates the initialization and residual-correction structures of classical iterative solvers into neural operator learning. The frequency-domain Starter captures dominant global spectral features and provides an informed initial approximation, while the latent-space Iterator applies successive residual-based corrections to refine local and multiscale solution structures. Experiments on representative time-dependent PDEs, including the Navier-Stokes and acoustic wave equations, together with applications to image super-resolution and weather forecasting, show that SINO achieves competitive accuracy and stable performance across the benchmarks considered in this work.

Neural operators provide fast surrogates for PDEs but their deterministic predictions limit their use in tasks requiring uncertainty quantification (UQ), especially under geometric variability. Existing approaches primarily model uncertainty in network parameters, largely overlooking the geometry-aware representations learned by the operator itself. We propose REEF-GP (Residual on Embedded Features Gaussian Process), a post-hoc UQ framework that fits a GP to the residuals of a frozen neural operator whose internal embeddings define the kernel feature space. Rather than learning a separate feature map, REEF-GP adapts the operator's intrinsic coordinate-feature representations to construct geometry-aware uncertainties. To ensure stability and scalability on unstructured domains, REEF-GP incorporates spectral-normalized projections, heteroscedastic geometry-aware noise, and efficient subset-based training that avoids restrictive low-rank approximations. Across five PDE benchmarks with varying geometries, REEF-GP preserves predictive accuracy while achieving calibrated uncertainty estimates competitive with deep ensembles but at a fraction of their cost. Our approach remains robust under geometric distribution shift, with uncertainty concentrating in physically meaningful regions (e.g., shock fronts). Our results demonstrate that accurate and scalable post-hoc UQ for neural operators can be achieved directly in their learned feature space, offering a practical alternative to parameter-centric approaches.

Machine Learning (ML) models for grain growth prediction are typically trained on idealized synthetic data, yet practical applications require generalization to conditions outside the training distribution. This study evaluated the Out-Of-Distribution (OOD) generalization capability of the trained model from our previous study across three test cases, including experimental microstructures, microstructures characterized by a bimodal grain size distribution, and abnormal grain growth. To further probe whether physics-informed architectural design could improve robustness under these different conditions, a boundary-masked attention mechanism was proposed specifically for grain growth, constraining attention to grain boundary pixels. Both the baseline and the proposed physics-informed attention model were evaluated without retraining or fine-tuning on the OOD data. Both models successfully generalized to all three test cases, yet the boundary-masked attention mechanism provided substantial improvements, with the most notable gains for microstructures characterized by a bimodal grain size distribution, where Structural Similarity Index Measure (SSIM) improved from \num{0.6221} to \num{0.7609} and mean grain size ($\overline{R}$) error decreased from \SI{8.75}{\percent} to \SI{3.57}{\percent}. The attention heatmap analysis revealed that the boundary-masked attention model learned to concentrate attention on large grain boundaries in a manner consistent with curvature-driven grain growth physics, emerging from training without being explicitly encoded into the architecture. These results indicate that models trained on synthetic data can generalize to diverse OOD conditions without retraining, and that physics-informed attention may improve accuracy when the boundary morphology matches the training domain.

Agentic AI marks a new phase of enterprise automation. Unlike traditional automation or conversational AI, agentic systems can interpret goals, plan multi step tasks, access tools, interact with enterprise systems, and execute workflows with varying degrees of autonomy. For small and medium sized companies, this creates potential to reduce administrative burden, accelerate routine processes, and improve the use of organizational knowledge. This paper argues that the near term value of Agentic AI does not lie in full autonomy or workforce reduction, but in controlled partial autonomy for simple and medium complexity business processes. It proposes an integration framework covering use case suitability, autonomy levels, technical integration, governance, security, employee enablement, and measurable impact. The paper concludes that Agentic AI can become a productivity lever when implemented as a human centered capability with responsibility and accountability retained by people.

Neural operator models trained on simulation data often lose accuracy when applied to experimental measurements due to the sim-to-real gap. Standard fine-tuning with limited real data can reduce this gap, but it may also damage the core physics-relevant representations learned during pretraining. Although knowledge-preserving adaptation has been widely investigated in vision or language tasks, it remains unclear whether these methods are suitable for neural operators whose architectures and protected knowledge are fundamentally different. Neural operators need to preserve core-scale physical structures rather than semantic or visual features. We propose PhysGuard, a physics-preserving framework for accurate sim-to-real adaptation of neural operators. Specifically, PhysGuard uses the empirical Fisher Information Matrix computed on simulation data to identify physics-critical parameter directions, then restricts fine-tuning updates to directions that do not interfere with them. A layer-wise Gram-matrix formulation makes this efficient for models with millions of parameters, while an adaptive threshold automatically determines the protected subspace size. A spectral probe experiment shows that the dominant Fisher directions are strongly associated with low-frequency output structures. Experiments on benchmark across four neural operator architectures and different physical systems show that PhysGuard performs strongly on most evaluation metrics compared to baselines. The benefits are most evident under severe domain shift, where it reduces low-frequency error by up to 32% compared to standard fine-tuning while maintaining adaptability. Our code is available at https://github.com/ZhouChaunge/PhysGuard.

This study proposes a Petrov-Galerkin based Variational Physics-Informed Neural Network (VPINN) for efficiently solving two-dimensional singularly perturbed problems (SPPs) with one and two small perturbation parameters. The approach employs neural networks to construct the trial solution space, while tensor-product hat functions are adopted as test functions to enforce the variational form. To accurately resolve of sharp boundary layers, the variational form is implemented using a Petrov-Galerkin formulation. Dirichlet boundary conditions are imposed directly, while the source terms are computed using automatic differentiation. Computational experiments on standard two-dimensional problems demonstrate that the proposed method achieves high accuracy in both the maximum and L_2 norms. These results confirm the efficiency and robustness of the Petrov-Galerkin VPINN approach in accurately capturing the multiscale features of two-dimensional SPPs.

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.

This work presents a transparent and reproducible benchmark study of a direct dual-network Physics-Informed Neural Network (PINN) formulation for the optimal control of a mass-spring-damper system. The classical linear-quadratic optimal control problem is solved by two independent classical methods -- Pontryagin's Minimum Principle with single shooting, and direct transcription through trapezoidal collocation -- and recast as a constrained optimization problem solved by two feedforward neural networks: a state network whose boundary conditions are enforced exactly through a composite cubic-and-mask ansatz, and an unconstrained control network. The composite loss combines the physics residual at the collocation points with a trapezoidal approximation of the cost functional, weighted by a single scalar hyperparameter. On the benchmark considered, the PINN reproduces the classical optimal cost to four significant digits, satisfies the terminal state constraints exactly by construction, and produces pointwise state and control errors that fall within the spread of the two classical references. Training is approximately two orders of magnitude slower than classical shooting on this benchmark, which is honestly reported. The contribution is methodological clarity rather than methodological novelty: the formulation and the accompanying Google Colab implementation are intended to lower the barrier to entry for practitioners exploring PINN-based optimal control without prior exposure to adjoint methods or two-point boundary value problems.

This paper traces, with explicit numerical values, how PyTorch's automatic differentiation (AD) engine computes gradients for Physics-Informed Neural Network (PINN) training -- a setting that requires two levels of differentiation: computing the physics derivative $\hat{y}'(t)=d\hat{y}/dt$ through the network, and computing parameter gradients $\nabla_θL$ of a loss that itself depends on $\hat{y}'(t)$. Using a 1-3-3-1 multilayer perceptron and the initial value problem $y'(t)+y(t)=0$, $y(0)=1$, we trace the complete pipeline at every node: the computational graph built during the forward pass, the reverse-mode backward traversal that computes all 22 parameter gradients in a single pass, and the graph-on-graph mechanism by which \texttt{create_graph=True} enables correct differentiation through the physics-informed residual. Every adjoint value is verified against the hand derivations of Tahimi (2026), connecting the $P/Q$ sensitivity framework to the vector--Jacobian products used by PyTorch's autograd engine.

This work introduces the Separable Neural Architecture (SNA), a function representational class combining neural approximation with tensor decomposition. The SNA decouples localized coordinate functions (atoms) from global interactions governed by a sparse, low-rank interaction object. This architecture possesses a compact and smooth inductive bias well-suited for solving partial differential equations (PDEs). When viewed as a Galerkin trial space under the variational SNA (VSNA) framework, the formulation satisfies classical variational guarantees under Lax-Milgram: well-posedness, quasi-optimality, convergence, and stability. In high-dimensional spatiotemporal--parametric PDEs, the VSNA mitigates the curse of dimensionality by scaling algebraically rather than exponentially. Exploiting an entirely factorized, tensor-native alternating least squares (ALS) optimization framework reduces this cost to linear in dimension. The VSNA is validated across elliptic, hyperbolic, and parabolic systems, demonstrating close alignment with predicted algebraic and spectral scaling rates. We showcase the SNA as a "solve once, query anywhere" physical world model via two engineering case studies: a 7D parametric manufacturing simulation and an experimental thermal-to-property inversion pipeline for Inconel 718. The VSNA executes a 1,000,000-query Monte Carlo sweep in 102s on a standard laptop CPU, yielding a 150,000x speedup over a full-grid finite element baseline hosted on an NVIDIA A100 GPU. It further enables real-time generative inverse-mode reconstructions under 100ms. These results demonstrate that the SNA serves as a compact mathematical substrate for continuous parameter manifolds to enable real-time inversion, optimization loops, and rapid uncertainty propagation.

Transformer-based neural operators have shown remarkable performance for approximating solution operators of partial differential equations on complex geometries. However, existing approaches implicitly assume a fixed domain size, which limits their ability to generalize at inference. In this work, we investigate domain extension, namely zero-shot inference on spatial domains that are significantly larger than those encountered during training. We argue that this setting fundamentally requires spatial locality and translation equivariance. We propose to implement this locality via a decomposable bias in the attention logits computation, enabling finely controllable locality while remaining fully decomposable into query-key inner products and directly compatible with optimized attention kernels. Combined with rotary positional embeddings, it enables expressive embeddings with controllable spatial support without altering the transformer architecture. We empirically show that our approach substantially improves zero-shot generalization to larger domains across two PDE benchmarks and a 3D industrial atmospheric flow application. Our code and datasets are available at https://github.com/cerea-daml/domain-extension.

Identifying anisotropic yield functions remains challenging since yielding is not directly observed in full-field mechanical measurements, directional calibration can require many loading directions, and selecting an appropriate analytical form is nontrivial. This study proposes a physics-informed framework for discovering yield functions from full-field displacement data and reaction force data, without stress observations, plastic strain measurements, direct yield surface data, or a prescribed parametric yield function. The framework identifies the yield function as a mechanically constrained constitutive component inside elastoplastic stress integration, rather than through direct stress-space supervision. The yield function is represented by a convex neural network that enforces convexity and positive homogeneity of degree one while imposing the assumed tension-compression symmetry, and this neural yield function is trained with a differentiable stress update and a physics-informed force equilibrium loss across multiple loading cases. The proposed framework is validated using finite element (FE) benchmark studies with von Mises, Hill 1948, and Yld2000-2d yield functions, assessing yield contour agreement, displacement-noise sensitivity, identifiability through plastically active stress states, epistemic uncertainty, and polynomial-surrogate deployment. This study provides a mechanics-constrained pathway for discovering anisotropic yield functions from displacement and force data while keeping the identified component within the structure of elastoplastic stress integration.

Physics-informed neural networks (PINNs) are meshless and carry moving geometry and topology change through resampling of collocation points; the finite-element method (FEM) is the workhorse for boundary-fitted discretisations. Coupling the two across a shared interface promises the best of both, yet existing PINN-FEM schemes are validated only empirically. We put the coupling on a domain-decomposition footing: viewing each solver as a Steklov-Poincaré (trace-to-flux) operator, we transfer the classical Dirichlet-Neumann (DN) divergence diagnosis and its Robin-Neumann (RN) cure, including a closed-form, sweep-free interface impedance, and prove a PINN-specific contraction theorem: a trained network realises only a perturbed Steklov operator with a per-step training residual, and RN still contracts, with no shared-eigenbasis hypothesis, to a floor set by the achieved training loss. Because a PINN has no stiffness matrix, we introduce a Fourier-mode interface probe that recovers the network's resolvable Steklov eigenvalues to within 0.5% and doubles as a diagnostic of the network's spectral cap. The theory predicts measured PINN-FEM contraction rates to within 7% on 1D and 2D Poisson couplings, and a two-slab analogue of the large-added-mass regime shows RN's per-mode impedance matching winning decisively where tuned scalar relaxation saturates. We demonstrate the framework on a Stokes/rigid-disc problem with Alart-Curnier contact: the meshless PINN fluid absorbs the topology change at contact by collocation exclusion alone, no remeshing and no cut cells, and the static-equilibrium contact reaction matches the submerged weight to 0.4% under mesh refinement. We quantify remaining limitations: the warm-started PINN drifts off the Stokes manifold over long horizons, and matched FEM-FEM benchmarks attribute pre-impact squeeze-film signatures to PINN under-resolution.

Neural operators have emerged as a powerful data-driven approach for solving time-dependent PDEs. Among recent advances, memory-augmented neural operators explicitly incorporate past states and have achieved remarkable performance under low-resolution observation settings. However, existing approaches apply a fixed memory weight regardless of observation conditions, such as resolution or physical parameters, limiting their adaptability. Our preliminary experiments reveal that optimal memory weight varies with resolution and viscosity, implying that a fixed memory weight cannot simultaneously optimize performance across diverse settings. We propose AMGFNO, which dynamically modulates memory weight through a learnable gate. On the Kuramoto-Sivashinsky and Burgers' equations, AMGFNO achieves 55-79% nRMSE reduction over at low resolution, with the learned gate value automatically decreasing from $\bar{g} \approx 0.7$ to near-zero as resolution increases.

In this work we investigate the role of neural architectures as implicit functional priors in control problems governed by ordinary differential equations. Rather than focusing on highly complex problems, our objective is to investigate architecture-dependent effects in controlled dynamical systems within the simplest physically interpretable settings possible. In particular, we study a controlled linear RLC electrical circuit and a nonlinear Duffing-type dynamical system. Both systems are analyzed first through classical optimal-control formulations and later through PINN-based approaches. We compare different combinations of multilayer perceptrons (MLPs) and Fourier-based KAN-like architectures, and analyze their influence on the resulting controls. The numerical experiments suggest that different architectural choices systematically generate qualitatively distinct controls, even under identical governing equations, loss functionals, initial and target states, training parameters and physical constraints. Significant differences appear in the spectral structure, smoothness, energy distribution, and phase-space behavior of the learned solutions. A central observation of this work is the emergence of a functional specialization phenomenon when the neural architectures are allowed sufficient freedom to shape the structure of the learned controls. More specifically, in the systems considered here, Fourier-based architectures tend to produce trajectories with richer oscillatory content, whereas smoother low-frequency-biased architectures tend to generate more regular and energetically efficient controls. This suggests that different functional components of the control problem may be handled more efficiently by different neural architectures, leading to an implicit specialization between state representation and control generation.

Underactuated spacecraft faces controllability limitations and heightened sensitivity to environmental disturbances, complicating attitude maneuvering and stabilization. Due to the lack of control authority along the underactuated axis, conventional controllers cannot directly stabilize all attitude components and therefore require reference planning strategies. Furthermore, MPC approaches remain sensitive to inertia uncertainty and unmodeled dynamic couplings, resulting in degraded tracking performance under mismatch. To address these issues, we consider a hierarchical architecture integrating three layers: (i) a nonlinear model predictive controller (NMPC) for constraint and underactuation-aware maneuver planning and nominal closed-loop stability under actuator limits; (ii) a physics-informed neural network (PINN) trained offline on simulation data to estimate residual disturbance torques, with loss terms that enforce consistency with rigid-body rotational dynamics; (iii) a Lyapunov-based supervisory safety mechanism that evaluates the learned correction online and bounds or suppresses its influence to preserve the stability properties of the baseline controller. The architecture is evaluated in a high-fidelity simulation environment modelling reaction wheel dynamics, actuator saturation, and environmental disturbances. Monte Carlo studies show statistically significant reductions in steady-state attitude error relative to standalone NMPC while maintaining robust behavior under uncertainty. The supervisory layer ensures graceful degradation to purely model-based control when the learning-based augmentation is unreliable.

Physics-Informed Neural Networks (PINNs) are a machine learning method for solving forward and inverse Partial Differential Equations (PDEs). When applied to PDEs with Dirac delta functions in the forcing terms, boundary conditions, or initial conditions, PINNs require approximating them with smooth surrogate functions, a practice that can introduce significant modeling errors. In this work, we exploit the interpretation of PINNs as Residual Least Squares (RLS) methods and show that this perspective enables direct treatment of Dirac delta terms by integrating the weak-form equation. Among RLS formulations other than PINN, we focus on the Radial Basis Function (RBF) expansion (also known as a single-layer RBF Network). We show that while integrating out the Dirac delta in PINNs causes residuals to fail to converge to zero, RBF-RLS consistently provides good forward and inverse solutions to transport problems. We explain this finding using the Neural Tangent Kernel (NTK) theory. We test both approaches on linear PDEs that represent groundwater flow and transport in porous media and rivers. We solve inverse problems to fit synthetic data, noisy synthetic data, and real-world measurements.

Inverse problems governed by partial differential equations (PDEs) are central to computational mechanics and are commonly solved by adjoint-based optimization, while physics-informed neural networks (PINNs) have emerged as a flexible alternative. Their relative performance remains difficult to assess because the two approaches are often compared under different formulations, parameterizations, optimizers, and regularization choices. We present a fair comparison of adjoint optimization and PINNs for PDE-constrained inverse problems. From a common abstract formulation, we instantiate both methods on identical domains, governing equations, observation models, and regularization terms, while matching the optimizer, unknown parameterization, and arithmetic precision wherever applicable. The benchmarks include unsteady Burgers, noisy Darcy permeability inversion, three-dimensional Allen--Cahn reaction identification, and unsteady Navier--Stokes viscosity identification. The results show that the representation of the unknown largely determines the preferred method: grid-based fields favor the discrete adjoint, whereas neural representations are native to PINNs and relevant for closure and constitutive modeling. For time-dependent problems, adjoint inversion can be dominated by trajectory storage and differentiation, while PINNs provide satisfactory reconstructions at lower cost. A PINN-warm-started adjoint strategy then recovers adjoint-level accuracy at substantially reduced cost.

Physics-informed neural networks (PINNs) combine machine learning with physical laws to solve differential equations. While existing results provide rigorous \emph{a posteriori} upper bounds for PINN prediction errors, complete certification also requires complementary lower information in order to obtain computable two-sided error enclosures. In this paper, we derive computable \emph{a posteriori} lower bounds for PINN errors in ordinary differential equations on suitable certified state-space domains under a localized strong monotonicity condition. We combine these estimates with complementary localized upper bounds under a one-sided Lipschitz condition, which is weaker than the global Lipschitz assumption used in previous work and can yield sharper upper error bands. The resulting bounds depend only on the neural-network approximation, the ODE residual, and local monotonicity and growth constants, and therefore do not require access to the exact solution. For linear time-invariant and time-varying systems, we further derive explicit formulas in terms of the minimal and maximal eigenvalues of the symmetric part of the system matrix. We also discuss the distinction between soft and hard enforcement of initial conditions in PINNs and explain why exact enforcement can make the scalar lower certificate uninformative. To recover nontrivial lower information in the linear setting, we use a signed-residual finite-probe certificate based on coordinate unit vectors. We also formulate a certificate-informed training strategy in which the propagated upper certificate is used as an auxiliary regularizer, while lower certificates remain post-training diagnostics. Altogether, the proposed framework provides rigorous and practically computable error certificates for PINN approximations of ODEs, while making explicit the domains and model classes for which the assumptions can be verified.

Recent advances in scientific machine learning provide a means of near-real-time solution to partial differential equations (PDEs), but lack the theoretical underpinnings of conventional simulators that support contemporary verification and validation. In this work, we construct data-driven reduced-order models that serve as structure-preserving, real-time surrogates. Remarkably, the exterior calculus that imposes physical conservation structure also exposes topological structure that we use to build a Gaussian process (GP) representation of uncertainty in state-flux relationships, ultimately yielding a Dirichlet-to-Neumann map for quantities of interest with closed-form expressions for posterior uncertainty. We specifically propose structure-preserving $H(\mathrm{div})$--$L^2$ subspaces of conventional Raviart--Thomas and $dgP_0$ elements prescribed by a lightweight transformer. Reduced-order dynamics consistent with this subspace are learned by posing a conservation law in which a GP describes the fluxes between volumes. This work hinges on a novel interface between mixed FEM spaces and GP regression; when training is posed as the optimal recovery problem (ORP), the resulting GP regression can be written as an optimization problem with equality constraints that impose a conservation structure, amenable to a fast Schur-complement training strategy. The trained model can then be solved in real time with closed-form estimators for boundary fluxes driven by prescribed Dirichlet data. The paper includes RKHS posterior error bounds for linear functionals to support uncertainty quantification, as well as numerical experiments demonstrating the accuracy of the posterior distribution as a surrogate for error estimation.

Predicting process-property relationships in manufacturing is often challenged by high experimental costs and the limited interpretability of complex 'black-box' models. This paper proposes a novel knowledge distillation framework designed to achieve high-accuracy predictions in data-scarce scenarios. The framework integrates analytical physics priors, which are systematically extracted from scientific literature via Large Language Models, into a privileged teacher model. We employ a Graph-Masked Attention layer to capture the complex physical dependencies among input variables showing strict setpoints or a combination of static and high-frequency temporal signatures. This privileged knowledge is distilled into a lightweight student predictor for inference. The feasibility and robustness of the framework are evaluated through a comprehensive experiment across five diverse manufacturing processes. To ensure statistical reliability, given the small dataset sizes, a repeated K-fold cross-validation technique is employed to quantify model stability and generalization. Results indicate that the proposed framework consistently achieves high predictive accuracy across all evaluated domains. Most importantly, the architecture demonstrates significant fault tolerance by maintaining robust predictive performance even in scenarios where LLM-derived analytical priors are suboptimal or incomplete. Furthermore, the student predictor achieves an inference frequency exceeding 6000 Hz, which facilitates real-time edge deployment on standard industrial hardware. This work provides a scalable solution for bridging the gap between theoretical physics and real-time industrial monitoring in data-limited environments.

Recovering cosmological information beyond the power spectrum is a central goal for upcoming cosmological surveys, since late-time non-Gaussian signal in the matter density cannot be accessed through two-point statistics alone. Marked statistics fold part of this information back into the two-point level by reweighting the field with non-linear functions. We propose a neural marking scheme to generalize this process through a set of interpretable, physically motivated transformations that directly allow to interpret the gain in cosmological information at the morphological level. We employ a contrastive learning objective to align learnable marked summaries with the underlying cosmological parameters. At $k_{\max}=0.2\,h\mathrm{Mpc}^{-1}$, our neural mark tightens the marginalized constraint on $σ_8$ by $2.9\times$ and on $Ω_m$ by $1.8\times$ compared to classical marks, breaking the $Ω_m-σ_8$ degeneracy at the Fisher information level. It further reduces the parameter MSE across our cosmological parameter prior by $1.45\times$ over the best classical mark. The learned latent geometry aligns with the $Ω_m$ and $σ_8$ directions in parameter space, indicating that the contrastive objective recovers the dominant axes of cosmological information. Our approach opens the door to more powerful, interpretable summary statistics for cosmological inference.

Physics-informed neural particle flow (PINPF) learns a deterministic transport field that moves particles from a prior distribution toward a Bayesian posterior while enforcing the governing probability-evolution equation. However, the standard PINPF velocity model processes particles independently and therefore does not explicitly condition its transport decisions on the empirical particle population. This paper introduces population-aware PINPF (PA-PINPF), which augments each particle update with a permutation-invariant Deep Sets representation of the full particle set. We investigate two population encoders. PA-PINPF-State summarizes the particle states, whereas PA-PINPF-Feature summarizes the complete local physics-informed feature vectors, including particle position, pseudo-time, measurement information, likelihood values, and score information. The latter allows the population context to represent not only particle-cloud geometry, but also the population-level Bayesian transport geometry. The methods retain the original unsupervised physics-informed residual objective and require no ground-truth posterior samples during training. Experiments on range-measurement tasks and nonlinear time-difference-of-arrival posterior transport demonstrate that both population-aware variants improve over particle-wise PINPF, while feature-population encoding provides the strongest performance. These results show that population-level physics features provide useful global information for learned Bayesian particle transport.

Reconstructing local stress fields in heterogeneous microstructures under non-linear, history-dependent loading remains a major computational bottleneck in multi-scale simulations. We propose a coupled LSTM-GNN framework that links the temporal and spatial aspects of local stress field reconstruction. A Long Short-Term Memory network encodes macroscopic stress-strain sequences into a compact hidden state that captures the path-dependent constitutive response, while a physics-informed Graph Neural Network reconstructs the spatially-resolved stress field at each time step. We introduce a relative weighting strategy with linear warm-up to balance the data-driven reconstruction loss and a discrete divergence-based equilibrium penalty. This resolves the scale mismatch that prevents fixed-weight formulations from converging in the elasto-plastic regime. The model is trained on 10,000 non-proportional loading paths applied to a periodic plate-with-a-hole microstructure and von Mises elasto-plasticity. The model achieves three orders of magnitude speedup over finite element simulations and generalizes to loading sequences twice the training length, with 1.9% cumulative error. Because the graph relies on mesh connectivity instead of the specific element type, one trained surrogate can be applied directly without retraining to meshes with different element types and to both coarser and finer resolutions, while in all cases reproducing the high-fidelity quad-element FE field used during training. Indeed, the message passing characteristics inherent to GNN and MeshGraphNet architecture render the model mesh-agnostic. Analysis of the LSTM hidden states suggests a low-dimensional structure related to the internal state variables of the constitutive model.

Numerical solvers for partial differential equations (PDEs) are core computational tools in science and engineering. Building reliable PDE solvers requires not only executable code, but a numerical solver strategy, a set of decisions about discretization, stabilization, solver configuration, and resolution control, that matches the PDE structure. Recent LLM-based coding agents have begun to reduce the programming burden by generating and debugging solver implementations. However, they typically move directly from a PDE problem to solver code, leaving the solver strategy implicit in implementation details. Feedback from a failed solve is therefore routed back to code edits rather than to the underlying strategy, so numerical decisions remain hard to check before code is generated and hard to revise using numerical evidence when it fails. To address this limitation, we propose AutoPDE, a code agent that maintains the solver strategy as an explicitly represented object throughout the solving process: an independent, inspectable object that is built before any code is written and can be revised, using numerical evidence, whenever a solve fails. AutoPDE builds and maintains this object in three stages, all drawing from a library of reusable PDE-solving skills: PDE analysis identifies the equation type and algebraic structure; numerical method selection chooses a numerical method that matches the analysis result and commits to a discretization, stabilization, and linear solver accordingly; and adaptive tuning runs low-cost pilot solves to calibrate resolution and tolerances under the prescribed accuracy and runtime budget. We evaluate AutoPDE on the PDE Agent Bench, where experimental results show that AutoPDE achieves a pass rate of $54.5$, improving over the strongest baseline by $14.2$ percentage points.

The pulsar magnetosphere has only recently been addressed using Physics-Informed Neural Networks (PINNs), by deploying a domain-decomposition approach and treating the separatrix and equatorial current sheet as infinitesimally thin discontinuities. However, this baseline requires extensive manual hyperparameter tuning, achieves limited final accuracy and demands several hours of training. We refine this framework by introducing domain-specific neural architectures based on Kolmogorov-Arnold networks, an automated adaptive training pipeline and a physics-based convergence criterion that eliminate the need for manual calibration. The proposed methodology delivers self-consistent axisymmetric magnetosphere solutions with mean squared errors of the PDE residuals at O(1e-6) in double precision - an improvement of two orders of magnitude over the baseline - while achieving convergence in under 20 minutes in single precision. Importantly, the method reliably resolves stellar radii reduced by up to 80% compared to the baseline, overcoming the severe spatial scale disparities that also challenge traditional solvers. Furthermore, by varying the flux that opens to infinity, we provide a correction to the equation that connects it to the equatorial T-point's position. The complete framework is released as the open-source library PulsarX.

While physics-informed neural networks (PINNs) have shown strong potential for process modeling, physical equations are only enforced as soft constraints during training, and thus, they do not guarantee constraint satisfaction at inference. We propose a framework, called piecewise-linear Karush--Kuhn--Tucker hard-constrained PINNs (PL-KKT-hPINNs), that strictly enforces nonlinear equality constraints through piecewise-linear projection. This extends the KKT-hPINN framewor, which exactly enforces linear equalities through the Karush--Kuhn--Tucker (KKT) conditions associated with orthogonally projecting neural network outputs onto the constraint feasible region. The method is demonstrated on a continuous stirred-tank reactor (CSTR) case study for both one and two inputs. Results show that PL-KKT-hPINN preserves predictive accuracy comparable to that of a standard neural network while achieving substantially lower constraint violations. In addition, the proposed model shows improved robustness in low-data regimes, yielding lower RMSE than the unconstrained neural network for limited training sample sizes. These results demonstrate that PL-KKT-hPINN provides a computationally efficient and physically consistent framework for surrogate modeling of nonlinear chemical engineering systems.

Gradient-based inversion of reaction-diffusion systems is typically approached via surrogate models or physics-informed neural networks (PINNs), while the most direct route, backpropagation through the PDE's structure itself, has largely been avoided. We pursue this direct route as a diagnostic probe, backpropagating a steady-state loss through unrolled Gray-Scott simulation to recover its parameters, with no surrogate or neural-network augmentation. Optimization fails to converge, and plotting the landscape directly locates the failure in its geometry -- flat plateaus with no gradient signal, bounded by sharp cliffs that align with bifurcation boundaries -- a structure that recurs across loss functions and is inherited however the gradients are routed to parameters. Reading this minimal setup as an ablation of PINN, we disentangle each component's role: with the neural network fixed, the residual loss is quadratic in the PDE parameters and yields a smooth landscape, so it alone already avoids the pathology, by implicitly encoding the full PDE dynamics across all initial conditions. The neural network, for its part, cannot repair an ill-posed parameter subspace, and so serves only to complete the observed data -- a division of labor not previously made explicit. These findings carry concrete design implications for PINN-type methods and a broader heuristic on when added dimensions actually help.

Responses to perturbations are key to understanding physical systems. The ability to contrast such responses by comparing how a system reacts under slightly different conditions provides a mechanism for learning. Here, we introduce Perturbative Contrastive Physical Learning (PCPL), a general framework in which learning emerges from measurable contrasts between physical states produced by controlled changes to inputs, boundary conditions, parameters, or interpreter functions. PCPL unifies and extends prior approaches: Equilibrium Propagation is rooted in contrasts between free and nudged equilibria in energy-based systems, while Frequency Propagation corresponds to contrasts extracted from sinusoidally driven, frequency-demodulated responses. We show that contrast-driven updates can reflect either local sensitivities or global inverse-problem structure, yet do not require centralized gradient computation. Instead, effective learning geometry emerges implicitly from the system's own physical response, allowing learning behavior to arise without an external processor or explicit backpropagation. We demonstrate PCPL in two platforms: (i) spring networks that update bond stiffness using measured displacements and forces, and (ii) continuous-variable photonic circuits trained via x quadrature measurements and finite-difference estimates of the Jacobian. Both platforms successfully learn classification tasks. We further show that a continuous-variable photonic circuit can be trained to implement analog multiplication, illustrating a step toward more autonomous physical learning systems.

Multi-camera systems are increasingly adopted in robotics and autonomous navigation for their wide field of view, flexibility, and fault tolerance. Nevertheless, existing PnP solvers fail to handle multiple projection centers. This paper introduces a virtual point formulation that bridges the standard PnP and generalized pose problems, enabling a unified pipeline that transforms existing PnP solvers into generalized pose solvers. Based on this framework, we derive three Virtual-point-based Generalized Pose solvers, namely VGPc, VGPq, and VGPr, leveraging Cayley, quaternion, and rotation-matrix parameterizations, respectively. Extensive experiments demonstrate that the proposed solvers inherit the accuracy and efficiency of original PnP algorithms while significantly outperforming existing generalized solvers. Specifically, VGPc achieves higher estimation accuracy under heteroscedastic noise conditions, VGPq maintains global optimality, whereas VGPr provides superior computational efficiency without accuracy degradation.

Data-driven PDE surrogates are trained with data produced by numerical PDE solvers. However, when the surrogate's goal is to generalize across a wide range of PDE configurations (e.g., initial conditions and physical coefficients), generating a representative training set is non-trivial. Uniform sampling of configuration parameters often under-represents trajectories exhibiting challenging dynamics, leading to high prediction errors and large error variance in the trained surrogate. Online training, where data generation and surrogate training are coupled, offers a natural advantage by allowing solver parameters to be steered on-the-fly. To efficiently exploit this capability, we introduce Online Generative Active Sampling (OGAS), an active learning method that reactively learns the relationship between configuration parameters and surrogate performance to control the sampling distribution. OGAS trains a fast diffusion model in parallel to the surrogate to act as a conditional sampler, mapping a surrogate-derived difficulty signal (e.g., loss or uncertainty) to configuration parameters. By actively drawing target signals from a prior biased toward high difficulty, OGAS continuously steers data generation toward challenging regimes without delaying the training workflow. We evaluate OGAS across 2D PDEs with distinct challenging dynamics (Kuramoto-Sivashinsky, Navier-Stokes, Gray-Scott) and up to 308 parameters, using multiple surrogate architectures. Across all settings, OGAS consistently improves tail statistics, yielding substantial reductions in errors above the 99th percentile and overall error dispersion compared to uniform sampling. While prioritizing challenging trajectories introduces a trade-off with average error, OGAS effectively ensures worst-case reliability of trained surrogates with negligible wall-time overhead.

This paper provides a theoretical account of memorization in stochastic interpolation models. By leveraging closed-form expressions for the optimal velocity field and the associated score function, we show that, in the continuous-time oracle setting, both deterministic and stochastic generation processes recover training samples. Under Euler discretization, generated samples remain centered around training samples, with deviations controlled by the step size. We further analyze generation in the presence of estimation errors and show that accumulated estimation errors control the endpoint deviation from the training set. These results imply that the generated sample admits a representation as a training sample perturbed by three controlled terms: a discretization-induced bound, an estimation-error-induced bound, and stochastic Gaussian noise. Based on this characterization, we provide theoretical definitions of overfitting and underfitting in generative models. Synthetic simulations support our theoretical findings.

Interatomic potentials (IPs) enable large-scale atomistic simulations beyond the reach of first-principles methods, but their predictive reliability depends critically on the selection of training data, quantified uncertainty, and model expressiveness. Active learning (AL) provides a principled framework for constructing efficient and accurate IPs, yet most strategies reduce parameter uncertainty without explicitly accounting for the specific material properties being predicted. The information-matching (IM) approach addresses this limitation by requiring that the selected training data provide at least as much parameter space information as needed to achieve prescribed uncertainty targets for selected quantities of interest (QoIs). Here, we apply IM to develop bespoke IPs specifically tailored for predicting plastic strength in metals. Due to the high computational cost of simulating plastic strength, we employ an indirect IM strategy that targets inexpensive intermediate QoIs that correlate with strength. The IM method enables precise parameter constraints with minimal training data, yielding precise predictions for both the intermediate QoIs and plastic strength. Yet, model error remains a key limitation, and a post hoc uncertainty inflation correction provides a viable means to mitigate this limitation. These findings illustrate both the promise and limits of uncertainty-aware AL for predicting complex material properties.

High-dimensional transient heat diffusion under noisy boundary conditions exposes a fundamental limitation of classical numerical methods: accuracy degrades catastrophically where physical noise is unavoidable. This paper presents a Physics-Informed Neural Network (PINN) framework as a systematic solution to this problem across one, two, and three spatial dimensions, establishing clear operational regimes that redefine solver selection in noisy thermal systems. Under 20% boundary noise in 3D, PINN sustains approximately 91% accuracy while Finite Difference Method (FDM) collapses to 36%, a clear decisive advantage. This is further confirmed in a physical copper thermal system, where PINN reduces boundary reconstruction error by 3.3 times under realistic noise conditions. This noise resilience is accompanied by a dimensionality-driven efficiency crossover: PINN requires fewer spacetime nodes than FDM in 3D while achieving superior accuracy, exposing the true cost of classical discretization at scale. These findings reframe solver selection: the decisive axis is not accuracy alone, but noise exposure and dimensionality jointly. When noise and dimensionality are both high, the classical solver paradigm is insufficient; this work provides the foundation to justify PINN as the operational standard in such regimes.

At commissioning time, Photovoltaic (PV) operators must forecast production before target-site observations are available, limiting the direct use of standard supervised forecasters. This cold-start setting is addressed with a zero-shot pipeline that generates a synthetic production history from plant metadata and meteorological covariates, enabling time-series foundation models (TSFMs) to forecast through inference-time conditioning. Five TSFMs are benchmarked against classical baselines under strict Cold-Start Baseline, Real Feedback, and Self-Forecast Feedback strategies. The evaluation spans $440$ PV sites across four datasets and diverse climate regimes. Covariate-aware foundation models outperform baselines by approximately $1.7-2\times$: TabPFN-TS achieves the lowest error under Real Feedback (MAE $0.514$, RMSE $0.721$ $kWh$ ${kWp}^{-1}$ ${d}^{-1}$), while Chronos-2 is most robust under Self-Forecast Feedback. Performance is largely insensitive to the synthetic-history source, indicating that accuracy is driven more by the availability of plausible temporal context than by the specific generator.

Physics-informed machine learning is often assessed by curve error, although engineering use depends on downstream decisions: ranking candidates, avoiding infeasible designs and limiting regret. We introduce pinn-gym, an open benchmark for material-conditioned lattice design that couples a transparent reduced-order crush-and-impact oracle with five printable polymer cards, dimensionless force-response targets and a protocol spanning curve fidelity, physical admissibility, top-k retrieval and mass regret. Across per-material, pooled and cross-material settings, low nRMSE is frequently insufficient to identify useful design selections. Physics-informed losses alter trade-offs rather than monotonically improving all metrics, and dimensionless conditioning improves comparability without making transfer symmetric. The benchmark is not a certified material model; within the released oracle, candidate generator and material cards, pinn-gym provides a reproducible testbed for evaluating PIML surrogates as decision systems rather than curve predictors alone.

Physics-Informed Neural Network (PINN) is a way of including knowledge in the form of equations in Machine Learning methods. Beyond equations, knowledge exists in other forms, such as text and network structure. While existing PINN-based approaches discover equation parameters from data, they rely solely on experimental measurements. We propose a new PINN framework that enriches parameter discovery by incorporating auxiliary knowledge sources. We instantiate our framework for microbiology, where generalised Lotka-Volterra (gLV) serves as a biological foundation for modelling microbial communities. We demonstrate that incorporating knowledge improves microbial community modelling. Our framework enriches the gLV parameters using peer-reviewed metagenomics literature, as text provides biological context on external influences that gLV alone cannot capture. We combine this knowledge with experimental measurements of microbial abundance using a data-driven integration approach. We integrate network-based structural knowledge by explicitly modelling microbial interactions. Our knowledge-inclusive framework infers microbial networks, revealing ecological insights. We validate these findings against ecological roles documented in the literature. We evaluate on real and simulated datasets spanning human- and plant-associated microbial communities. Our framework improves over the state-of-the-art by up to 53%, even without knowledge. Knowledge addition yields gains of up to 23% in Bray-Curtis Dissimilarity-based accuracy and 47% in $\mathrm{R}^2$.

Time-dependent high-dimensional partial differential equations (PDEs) with spatially localised and dynamically evolving solutions pose a fundamental challenge for physics-informed neural networks (PINNs), as uniform collocation sampling becomes increasingly ineffective in high-dimensional spatiotemporal domains. In this work, a deep adaptive sampling framework for PINNs is extended to the time-dependent setting by treating space and time as a unified domain without any explicit time marching. A normalising flow neural network model effectively learns the distribution induced by the PDE residual and generates new collocation points concentrated in regions where the solution is most difficult to learn. Unlike conventional adaptive strategies that require explicit time stepping or moving meshes, high-residual regions are automatically identified and tracked across both space and time, driven purely by the PDE residual distribution. The effectiveness of the proposed strategy is assessed on a range of benchmark problems, from sharp and moving features in two spatial dimensions to localised structures in up to eight spatial dimensions.

Wall shear stress (WSS) governs near-wall transport dynamics and is a key hemodynamic indicator in cardiovascular flows, yet remains difficult to infer accurately due to the need for precise computation of near-wall velocity gradients. Passive scalar fields, such as concentration or temperature, are advected by the same underlying velocity field and have the potential to uncover hidden flow physics metrics such as WSS. In this work, we demonstrate such reconstruction from spatially limited passive scalar observations using two fundamentally different inverse frameworks: a differentiable physics framework based on discrete adjoint, PDE-constrained optimization, which enforces the governing equations as hard constraints, and physics-informed neural networks (PINNs), which treat them as soft constraints. Benchmark problems include a 2D canonical backward-facing step (2D-BFS) and a 3D patient-specific stenotic coronary artery. For the 2D-BFS case, evaluated under three measurement scenarios (near-wall, far-field, and combined), PINN achieves high accuracy when near-wall data are available but fails when restricted to far-field measurements, whereas the differentiable physics approach recovers accurate WSS across all scenarios. In the 3D patient-specific case, the differentiable physics framework outperforms PINNs, yielding accurate WSS reconstruction. These results establish that measurement location and inverse formulation jointly determine reconstruction fidelity in scalar-based near-wall flow inference. The proposed framework opens a path toward estimation of near-wall hemodynamics from scalar transport data, with broader applicability to fluid flow problems where passive scalars can be observed.

Physics-Informed Neural Networks inherently suffer from task interference because they rely on a shared parameter space to satisfy both governing differential equations and boundary conditions. We analyze this structural conflict using the Fisher Information Matrix to quantify the effective degrees of freedom ($d_{eff}$) in a physics-constrained model. Unlike the classical $d_{eff}$ which measures how many parameter directions are informed by data against a statistical prior, our $d_{eff}$ measures the dimension of the parameter directions unconstrained by the differential operator. For operators with finite-dimensional kernel, we show that $d_{eff}$ converges to the kernel dimension exactly, independent of network width, depth, or activation function, recasting it from a fit diagnostic into a structural invariant of the underlying continuous operator. For operators with infinite-dimensional kernel, $d_{eff}$ instead measures the network's finite-dimensional representational bandwidth for that kernel rather than recovering an integer invariant. Importantly, $d_{eff}$ also serves as an a priori structural diagnostic. Driving $d_{eff}$ of a well-posed problem to zero certifies that the physics and boundary constraints have absorbed the network's free directions. Building on this characterization, we introduce subspace projection strategies for boundary adaptation. Rather than retraining from scratch, we project parameter updates into the null space of the pre-trained physics operator so that new boundary conditions are satisfied without disturbing the learned physics. Gradient-based fine-tuning can match or exceed this but needs more wall-clock time and tuning, whereas subspace projection delivers near-equivalent quality in seconds to minutes. We validate on linear and nonlinear operators, demonstrating accurate adaptation to initial and boundary shifts and unencountered constraint types.

Physics-informed neural operators (PINOs) aim to learn solution operators for partial differential equations by using the governing physics as supervision, rather than relying solely on paired input-output simulation data. By incorporating physical constraints into the training objective, PINOs combine the cross-instance generalization of neural operators with the data efficiency of physics-informed learning. Despite this promise, how to train PINOs efficiently and robustly remains less well-understood than the training of either data-driven neural operators or physics-informed neural networks (PINNs). To bridge this gap, we examine key components of the PINO training pipeline, including architecture design, optimizer choice, loss balancing, and collocation-point sampling strategy. We study three representative operator backbones, Deep Operator Network (DeepONet), Fourier Neural Operator (FNO), and Continuous Vision Transformer (CViT), across five diverse parametric PDE systems. Our results show that CViT provides consistently strong and stable performance across the considered benchmarks. Beyond architecture, we find that several optimization pathologies previously identified in PINN training naturally arise in PINOs, including gradient conflicts and causal violation. We also find that mitigation algorithms developed for PINNs remain effective in the PINO setting. We further compare physics-informed and data-driven training under different data regimes, revealing that a carefully designed physics-informed training pipeline can match, and in some cases, outperform purely data-driven neural operators. Taken together, these findings provide a systematic empirical understanding of the optimization challenges in PINO training and inform a practical pipeline for efficient and robust physics-informed operator learning. Code and data are available at https://github.com/NanxiiChen/PI-CViT.

We investigate the approximation of solution operators for partial differential equations (PDEs) using sparse high-dimensional techniques. Building on a dimension-incremental framework, we combine product basis expansions with sparse recovery methods, specifically orthogonal matching pursuit (OMP), to substantially reduce the required sample size compared with a previously considered cubature-based approach. We evaluate the resulting method numerically on several examples, comparing it against both cubature-based sparse approximation and Fourier neural operators in terms of accuracy, runtime, and sample size. The experiments show that our approach considerably reduces the number of required PDE solves relative to its predecessor while maintaining competitive accuracy, particularly when the solution admits a sparse representation in the chosen basis. Furthermore, the recovered sparse index sets yield interpretable insights into the relevant variables and parameter interactions.

Generative models -- diffusion and flow matching -- are increasingly used to solve partial differential equation (PDE) inverse problems, enforcing the governing physics as a \emph{hard constraint} (via projection or guidance) and reporting the resulting samples as a Bayesian posterior with calibrated uncertainty. We show that this widely adopted recipe samples the wrong distribution. Conditioning a generative prior on a hard PDE constraint is conditioning on a measure-zero manifold -- an operation that is intrinsically ambiguous (the Borel--Kolmogorov paradox) and whose physically correct resolution, the small-residual-noise limit, carries a co-area (Fixman) Jacobian factor $[det(JJ^{\top})]^{-1/2}$ that projection- and guidance-based methods silently omit. We make the bias precise, show that it grows with the heterogeneity of the constraint sensitivity, and validate it on controlled problems against an \emph{i.i.d.} ground-truth arbiter. The omitted factor is not a second-order detail: removing it inflates the posterior error to $20\times$ the sampling-noise floor; minimal-displacement projection (as in PCFM) is biased at $9\times$ the floor; and a naive scalar reweighting does not fix it. We introduce \textbf{CoCoS}, a measure-aware constrained sampler that targets the correct co-area posterior, and show that it matches the gold-standard posterior to within sampling noise. Our results imply that satisfying the physics'' is not the same as sampling the posterior,'' and give a principled correction for uncertainty-aware scientific inference.

Physics-informed neural networks (PINNs) have become a promising framework for simulating partial differential equations (PDEs) by embedding physical laws directly into neural network training. However, recent studies show that PINN optimisation is sensitive to numerical precision. Existing implementations commonly use either single precision (FP32), which is computationally efficient but prone to failure modes, or double precision (FP64), which is robust but substantially expensive. This creates a trade-off between computational efficiency and numerical accuracy. To reduce the computational cost of double-precision training while retaining prediction accuracy, we propose a curvature-aware precision controller that adapts numerical precision during training rather than treating it as a fixed implementation choice. The proposed method reuses curvature information derived from the limited-memory BFGS (L-BFGS) optimiser to construct a precision controller, retaining FP32 when lower precision is sufficient and promoting computation to FP64 when the training dynamics indicate numerical sensitivity or precision-limited stagnation. We evaluate the proposed approach on four canonical PINN failure-mode benchmarks and an irradiance-driven ordinary differential equation example. We further test the proposed approach across different neural network architectures. The method consistently matches or even slightly exceeds full FP64 solution accuracy while reducing training time relative to full double-precision training on all benchmark equations. The obtained results indicate that precision sensitivity in PINN optimisation is phase-dependent, and that selectively applying higher precision only during numerically critical stages can lower computational cost without sacrificing predictive accuracy.

Physics-informed neural networks (PINNs) approximate solutions of ODEs and PDEs by minimising a weighted combination of residual, boundary, initial, and data losses. Their performance is often dominated by the choice of loss weights: a poor weighting can drive training to a degenerate solution in which one physical constraint is satisfied while another is ignored. Existing methods select or adapt a single good set of weights. We take a different view: instead of tuning one weight vector, we explore the entire weight space during training. We introduce LC-PINN, which adapts the loss-conditional training of Dosovitskiy and Djolonga (2020) to the PDE-residual setting: the conditioning vector (either the loss weights or a scalar physical coefficient) is treated as a network input and sampled from a simple prior at every optimisation step. This turns PINN training into learning a continuous family of solutions indexed by that vector, with no solver-generated paired data. LC-PINN thus lies between classical PINNs and operator learning: it stays fully physics-informed but amortises training over a parametric family. Our contribution is not the loss-conditional construction itself, but its extension to PINNs, the unification of the loss-weight and parametric-coefficient regimes under one architecture (concatenation for loss weights, FiLM for coefficients), and a fixed-quadrature L-BFGS finishing protocol that makes the parametric-coefficient regime trainable. We give a lambda-invariance result for the conditional optimum and study LC-PINN on parametric Helmholtz, Schrodinger, viscous Burgers, and Buckley-Leverett equations. A single LC-PINN matches or improves retrained per-weight PINN baselines while parameterising the full family in one model, at a total cost that amortises favourably against per-instance retraining.

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.

Conventional patchified Transformers operate on uniform spatial partitions, distributing computational effort evenly across the domain irrespective of local features. This inflexible tokenization scheme is inherently limited in its ability to efficiently represent and process solutions to complex PDEs. To address this, we propose MeshTok, an adaptive mesh refinement (AMR)-inspired tokenization and sequence modeling framework. This method selectively refines spatial regions exhibiting sharp gradients, transient features, or multiscale structures, generating a heterogeneous set of multiscale tokens defined on a fixed simulation grid. These tokens are processed within a unified Transformer sequence, enabling the model to simultaneously capture coarse-grained global context and fine-grained local details without requiring specialized architectural components. Although adaptive refinement moderately increases token count, it promotes a more targeted allocation of computational resources to physically informative regions, which we view as a practical inductive bias rather than a formal optimality guarantee. Experimental evaluations across multiple PDE families and benchmark datasets demonstrate that MeshTok consistently improves the efficiency-accuracy trade-off compared to uniform-grid baselines. This suggests adaptive multiscale tokenization as a scalable and generalizable design principle for neural PDE modeling. Code is available at https://github.com/SCAILab-USTC/MeshTok.

One of the primary challenges in Bayesian inference on the parameters of a diffusion model from discrete observations is the unavailability of an analytical expression for the transition density function between consecutive observation times, which is needed to derive the likelihood function. Extending previous studies that solve Fokker-Planck (FP) type partial differential equations with Normalizing Flows, we propose a new Normalizing Flow architecture to learn the transition density function of the diffusion process between two observation times. We do so by solving in a Neural Galerkin framework the associated FP equation with a Dirac mass as initial condition, over a specified training distribution of the initial datum and the coefficients of the diffusion. We specifically focus on processes whose diffusion matrix vanishes in certain inaccessible boundary regions, such as Stochastic Volatility models that satisfy a Feller condition. The product of the obtained transition densities evaluated along the observed trajectory approximates the likelihood function, thereby enabling cheap posterior sampling via Markov chain Monte Carlo (MCMC). After the offline training phase, inference becomes significantly more efficient, as it avoids the need to solve the FP equation in real time for each parameter proposed by the MCMC sampler or to rely on other likelihood-free methods for Bayesian inference that involve repeated simulation of diffusion bridges.

Hybrid models that combine physics-based and data-driven components have shown strong potential for achieving accuracy and interpretability in control applications. While recent methods have made progress in incorporating physical consistency, challenges remain in scalability, robustness to noise, and control of model complexity. This paper proposes a Physics-Encoded Modular Hybrid Layer (PE-MHL) framework, in which a baseline physics-based model is incrementally refined through the addition of new sub-models, where each new component adds complexity while preserving what previous components have already learned. We establish a theoretical guarantee for this construction: with a least-squares initialization of each new sub-model, the training error is monotonically non-increasing in the number of sub-models and provably converges. Empirical evaluations on a nonlinear NARX benchmark and the Quanser Aero 2 platform demonstrate that PE-MHL outperforms equivalently sized monolithic networks in both accuracy and generalization, while also providing more stable training dynamics and better preservation of underlying data structures.

Accurate flood forecasting is essential for mitigating disaster risks and protecting communities. However, purely data-driven machine learning models often struggle in data-scarce environments and may violate fundamental hydrological principles. Standard Long Short-Term Memory (LSTM) networks can generate physically inconsistent predictions, particularly when extrapolating to extreme weather conditions. To address these limitations, we propose a Physics-Informed Machine Learning (PIML) framework that incorporates hydrological knowledge directly into the loss function of an LSTM model. Specifically, a Trend Alignment constraint penalizes directional inconsistencies between precipitation and discharge trends, improving model robustness without requiring complex hydrodynamic equations. This regularization encourages the model to learn physically plausible hydrograph behavior, even with limited training data, while enhancing reliability during peak flood events. Experimental results show that the proposed physics-informed model outperforms a standard LSTM baseline in data-scarce settings, increasing the Nash-Sutcliffe Efficiency (NSE) from 0.20 to 0.23 when trained on only 5% of the available data. Additional stress tests under simulated extreme climate scenarios demonstrate that the baseline model exhibits unstable behavior, whereas the physics-informed model maintains directional consistency and physical plausibility. Although accurately predicting extreme peak magnitudes remains challenging with limited data, the proposed approach substantially reduces unphysical fluctuations common in purely data-driven models. These findings demonstrate that simple physical constraints can significantly improve the reliability of deep learning models for real-time flood forecasting, offering a practical solution for ungauged basins and evolving climate conditions.

Physics models are inherently imperfect due to misspecified or missing mechanisms, resulting in systematic discrepancies between model predictions and real-world observations. The Kennedy-O'Hagan (KOH) framework addresses this issue through explicit discrepancy modeling. However, its non-amortized, per-instance formulation limits scalability across families of related systems. We introduce Amortized Physics-Informed Calibration (APIC), a population-level extension of KOH that leverages Neural Processes to perform scalable Bayesian inference across realizations. Our framework employs a two-branch latent architecture to disentangle instance-specific physical parameters from shared, state-dependent structural discrepancies. By integrating differentiable physics into an amortized inference backbone, APIC enables rapid calibration of unseen realizations from sparse observations while quantifying uncertainty. Experiments on the damped spring oscillator, the Lotka-Volterra system, and the advection-diffusion PDE with misspecified physics demonstrate improved parameter recovery and consistent identification of the systemic discrepancy structure compared to other calibration approaches.

Deep learning surrogates for 3D Partial Differential Equations (PDEs) often fail to generalize across geometric transformations because they depend heavily on specific coordinate systems. While equivariant networks offer a solution, they typically rely on local operations in the spatial domain, making the global receptive field, which is essential for PDE dynamics, computationally expensive. Conversely, Fourier Neural Operators (FNOs) efficiently capture global interactions, yet establishing 3D equivariance within them remains impractical due to the prohibitive cost of spectral group convolutions. To bridge this gap, we introduce EqGINO, a geometrically robust framework that enforces isotropy in the spectral domain. By design, EqGINO guarantees exact equivariance to the discrete symmetries inherent to the discretized computational domain. Beyond this discrete guarantee, our structural prior enables effective generalization to arbitrary continuous orientations even with a limited number of SE(3)-transformed training samples. Consequently, our method robustly models coordinate-invariant physical laws on complex irregular 3D geometries. Our code is available at https://github.com/sung-won-kim/EqGINO

Automatic-differentiation-based inverse analysis methods, including physics-informed neural networks (PINNs) and differentiable programming, have recently shown great promise due to their ability to compute accurate gradients and convergence efficiency. However, their applicability to falling weight deflectometer (FWD) backcalculation remains unexplored. This study critically evaluates PINN-based inverse analysis for a multilayer pavement system and investigates differentiable finite element method (DiffFEM) as an alternative based on a synthetic benchmark. The standard PINN does not recover layer moduli because of the sharp domain discontinuities inherent to layered pavement systems. Although we use an extended PINN with domain decomposition (XPINN), which shows better performance on discontinuous domains, its performance remains highly sensitive to loss weighting and network architecture, and degrades under measurement noise. By contrast, DiffFEM consistently achieves more accurate, stable, and computationally efficient inversion results. These results indicate that DiffFEM, which enforces the governing physics as a hard constraint, yields better accuracy, robustness, and computational efficiency than PINN-based approaches, in which the governing physics is imposed as a soft constraint through the loss function. More broadly, the findings suggest that the choice between PINN- and DiffFEM-based inverse analysis needs careful consideration, with DiffFEM offering practical advantages when an efficient and robust differentiable forward solver is available.

Parameter estimation in stochastic differential equations is a classical statistical problem of much importance in many scientific fields. Recent work of Tapia Costa et al. (2026) introduced a novel technique for estimating the drift when the diffusion parameter is known, using discrete samples from multiple trajectories. Their method treats drift estimation as a denoising problem, and leverages tools from (conditional) score-matching diffusion models. Although their experiments showed promising results across different drift classes, the question of theoretical guarantees for their estimator was left unanswered. In this note, we address this gap by exploiting techniques from diffusion model theory. More concretely, we derive an explicit risk bound for the time-averaged mean-squared error of said drift estimator. Our bound decomposes the risk into the (i) Euler-Maruyama discretization, (ii) score/denoiser approximation, (iii) noise initialization, and (iv) sampling variance, revealing the trade-offs between the different hyperparameters and sources of error in the estimator.

Recently, partial differential equations (PDEs) have been used to directly model the measurement process in signal processing, although their evaluation is costly. In this paper, we propose a novel alternating direction method of multipliers (ADMM)-based algorithm called physics-aware linearized ADMM (PA-LADMM) for inverse problems from PDE-based measurement processes. The key idea is the linearization of the subproblem with PDEs, leading to a cost-efficient update rule that calls only a PDE solver and its gradient evaluation per iteration. The algorithm has a theoretical convergence guarantee under certain conditions. In addition, we combine it with deep unfolding to unroll the PA-LADMM and train its internal parameters using supervised data. Two distinct experiments, compressed sensing with optical fiber communication and image restoration from noisy anisotropic diffusion, demonstrated the effectiveness of the proposed algorithms.

Investigating spatial-temporal correlations, specifically how spatial points vary over time, is crucial for understanding point cloud videos. Traditional methods, particularly flow-based techniques, struggle with these correlations due to the unordered spatial arrangement of sequential point cloud data. To address this challenge, we propose a novel approach that regularizes spatial-temporal correlation learning by formulating the problem as a solvable Partial Differential Equation (PDE). While PDEs have long been effective in the physical domain, their application to novel sequential data like point cloud video remains underexplored. Inspired by fluid analysis, we construct a simplified PDE, and the process of solving PDE is guided and refined by a contrastive learning structure between the temporal embeddings and the spatial embeddings. With this extra supervision, our method, named MotionPDE, serves as an effective, plug-and-play enhancement module for existing backbone models, adding minimal computational overhead and parameters. Capitalizing on the contrastive learning process, we delve deeper into the self-supervised capabilities of MotionPDE, yielding promising results that underscore its utility and adaptability in point cloud video data interpretation. The code repo with trained checkpoints will be available at https://github.com/zhh6425/motionpde.git for facilitating future research.

Predicting patient-specific facial soft-tissue deformation is critical for iterative orthognathic surgery planning. However, current computational methods face a strict accuracy-efficiency trade-off: high-fidelity Finite Element Methods (FEM) are computationally prohibitive, whereas pure deep learning models often produce biomechanically inconsistent results. While Physics-Informed Neural Networks (PINNs) offer a promising avenue, learning the complex heterogeneous mechanics of bone--soft-tissue interactions with only partial clinical supervision (i.e., outer facial surfaces) remains highly unstable. To overcome these challenges, we present PINNOCHIO, a novel physics-informed framework for facial soft-tissue simulation. PINNOCHIO introduces a hybrid sequential decomposition that explicitly decouples discontinuous bone--soft-tissue interface movements from continuous volumetric hyperelastic deformation. This structural separation enables stable training and facilitates a physics-enabled sim-to-real adaptation strategy, ensuring internal biomechanical consistency without requiring volumetric ground truth. Evaluated on a 40-patient clinical cohort, PINNOCHIO outperforms existing baselines in both surface accuracy and physical validity. Furthermore, it achieves a substantial speedup over FEM, successfully resolving the accuracy-efficiency trade-off to provide a highly reliable and practical tool for interactive surgical planning.