Partial Differential Equations

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

In this work, we propose a hybrid iterative deep Ritz method (H-IDRM) for a class of interface problems for second-order elliptic operators. It is based on a new mixed formulation of the problem and involves solving a sequence of convex minimization problems. We employ a level-set neural network architecture, featuring a level-set representation of the interface, to accommodate the piecewise smoothness of the solution and the flux. The approach involves only volumetric representations instead of duality pairing on the interface and avoids explicit interface sampling that is inconvenient for complex interface geometries. Further, we present an analysis of the method, including the errors arising from the neural network approximation, Monte Carlo approximation, iterative scheme, and penalty parameters. Numerical experiments indicate that the H-IDRM outperforms existing neural solvers on problems with high-dimensional domains, intricate interface geometries, and lower subdomain regularity.

Physical AI has gained increasing attention for its role in developing AI systems that better understand, predict, and control real-world dynamics. Achieving this requires AI models that not only achieve high prediction accuracy but also preserve fundamental physical properties of dynamical systems. In this paper, we propose a deep discrete-time dissipative recurrent neural network (DissipNet) that explicitly enforces dissipativity, a key property related to stability and energy dissipation, through structural weight constraints and a dedicated training algorithm. By construction, the proposed network is capable of learning dissipative dynamics while preserving their inherent stability, which is formally analyzed using Lyapunov theory. In contrast to Physics-Informed Neural Networks (PINNs), which incorporate governing equations into the training loss but do not guarantee preservation of internal analytical properties such as dissipativity or passivity, our approach provides explicit guarantees on stability at the model level. We demonstrate the effectiveness of the proposed method through several modeling applications, and compare its performance with a naive recurrent neural network (RNN) and a PINN-based model.

Neural operators evaluate parametric partial differential equations cheaply but degrade sharply outside their training distribution. Physics-informed neural networks avoid dependence on labeled data, yet their optimization can be basin-fragile: when the governing residual admits multiple solutions, a PINN trained from scratch may converge to a physically incorrect state despite achieving a small residual. We show that these failure modes can be addressed jointly: an imperfect NO provides the structural prior needed to place a PINN in the correct solution basin, while the PDE residual refines the solution beyond the operator's accuracy. We introduce a three-stage framework that freezes the spatial basis of a physics-informed NO, extrapolates its solution branch to an out-of-distribution parameter using a polynomial continuation prior, and distills the resulting field into a fresh PINN. The NO need not be accurate at the target; it transfers solution-branch information, while PDE residual minimization in the PINN governs convergence. We evaluate the framework on three nonlinear PDEs: 1D viscous Burgers, 2D steady Allen-Cahn near a pitchfork bifurcation, and 2D steady lid-driven cavity flow. For Allen-Cahn, where the trivial solution satisfies the PDE residual exactly, a standard PINN collapses to the trivial zero branch, whereas distillation from the crude extrapolated operator recovers the non-trivial branch that matches the finite-difference reference. For the lid-driven cavity, extrapolating to a Reynolds number of Re = 3200 accelerates convergence to the correct physical state, achieving competitive accuracy using fewer parameters and optimization steps than recent literature baselines. These results establish a simple principle: an NO need not accurately predict the solution to be useful; it only needs to identify the correct basin from which PINN optimization can recover it.

Physics-informed neural networks and finite element methods provide two different paradigms for the numerical approximation of partial differential equations: the former are commonly trained by minimizing pointwise strong residuals, whereas the latter are naturally built from weak variational formulations and the finite-dimensional systems obtained after discretization. In this work, we introduce a common framework based on the discretization of functional Gauss--Newton problems by finite families of linear measurements. We show that, through an appropriate duality pairing, the linear measurements can be represented by test functions. The resulting Gauss--Newton system is then precisely a Petrov--Galerkin discretization of the linearized functional problem. This perspective recovers pointwise collocation and natural-gradient constructions as particular cases, while making the choice of test functions an explicit algorithmic design choice. We specialize this framework to elliptic problems, where it naturally leads to weak residual formulations and to a hybrid finite element--neural construction acting on complementary approximation spaces. Numerical experiments support the proposed framework and demonstrate the effectiveness of weak Gauss--Newton formulations and hybrid finite element--neural approximations.

The paper presents a numerical approach for the end-effector trajectory smoothing of a parallel robot designed for minimally invasive pancreatic surgery. The approach is tailored for real-time master-slave control architecture and uses a 3D space mouse for command input for velocity control. The trajectory smoothing is achieved by generating S-curves in the end-effector velocity fields, thus controlling the accelerations, which in turn reduces tissue trauma in the minimally invasive procedures. Real-time control is enabled by segmenting the S-curves based on the command inputs from the 3D space mouse. A special case is considered where the acceleration time is constant for all command inputs. Numeric results demonstrate stable transitions (without abrupt changes) in both the end-effector parameter space and in the active joints parameters, thereby validating the proposed approach. Further work aims to test the approach on an experimental model and integrate it into AI-based training modules.

In previous papers, we began the study of sequence prediction algorithms adapted to stringological word complexity measures. In particular, we defined a complexity measure called Arithmetic Repetition Complexity (ARC) which admits a polynomial-time prediction algorithm with a mistake bound quasilinear in the complexity. Here, we show a weaker complexity measure related to ARC that admits an especially efficient prediction algorithm: an algorithm that runs in quasilinear time and polylog space for appropriate highly-structured sequences. The complexity measure is defined via a restricted class of "zipline programs" (a variant of straight-line programs), which we call layered. We thus get a less expressive measure with a more efficient algorithm (compared to our results for ARC), demonstrating a possible tradeoff.

Amortizing physics-informed neural networks (PINNs) across related PDEs requires describing each equation to a reusable solver. Coefficient vectors encode numerical parameters in predefined slots, leaving operator and cross-field assignments implicit. We make these relationships explicit in an operator graph, with nodes for fields, derivatives, terms, and residuals and coefficients retained as term attributes. A graph hypernetwork generates diagonal codes that initialize a meta-trained factorized PINN for each target equation. Meta-training and target-specific adaptation use governing equations and prescribed conditions without solution labels. We compare coefficient-vector, DeepSets-based term-set, and graph conditioning by solution accuracy within a fixed adaptation budget. In scalar convection-diffusion-reaction problems, both term-based descriptors improve high-reaction accuracy, with similar performance. In two-field Fisher-KPP, meta-training sees uncoupled and one-way systems; after 3,000 adaptation steps on unseen two-way coupling, the graph's mean final error is 35.7% below the term set and 67.7% below the coefficient vector. In a fixed-structure capacitively coupled plasma model, the coefficient vector performs best. These results support extending coefficient conditioning with explicit equation relationships for physics-based solver adaptation.

Time series forecasting has seen signicant advancements with the emergence of new deep learning models. However, forecasting time series in applications involving physical processes remains a major challenge. Despite the apparition of Physics Informed Neural Networks (PINN), recent models do not estimate unobservable intermediate physical variables, which are important for domain experts to understand the target behavior. To this end, we propose a Physics Informed Recurrent Neural Network (PIRNN) which predicts, along the target, unobservable variables on both historic data and forecast target. This approach enhances the model robustness and results interpretation using domain knowledge. Our method is easily adaptable to any physical model using several equations, each having its own set of unobservable variables, to describe it-self. As a case study, we incorporate physical equations used for groundwater levels predictions by the physical model called Gardenia. This model uses transfers equations between reservoirs, optimized with data assimilation, to simulate the evolution of groundwater levels. Evaluation includes several well known neural network models and the Gardenia model compared on twelve real world datasets. In addition, we study the impact of each component through an ablation study. Our model outperforms other models on ve out of the twelve datasets and our ablation study underlines the importance of having a physical background in our time series forecasting task. Finally, the coherence of the physical variables predicted by our neural network is assessed by a domain expert.

Estimating temporal soil-loss change is challenging when physically meaningful input factors are noisy or corrupted, particularly because substantial changes are rare relative to the large number of locations exhibiting little change. We study this problem through the Revised Universal Soil Loss Equation (RUSLE) and introduce PhyRestore, a physics-structured latent-factor restoration framework. Rather than directly predicting soil-loss change or correcting a degraded physical estimate, PhyRestore restores corrupted physical factors and reconstructs temporal change through the known physical relationship. We evaluate PhyRestore in a watershed-scale bitemporal raster setting under isolated and simultaneous corruption of rainfall erosivity and cover management, comparing it with the degraded RUSLE estimate and Direct RF, XGBoost, MLP, and CNN models. Factor restoration improves high-magnitude recovery when the corrupted factors remain identifiable, but its advantage weakens under joint corruption, sparse positive extremes, and factor values outside the training support.

A learned simulator can reproduce its training conditions accurately yet fail in two distinct ways once those conditions change. Over long rollouts, small errors accumulate until the trajectory drifts away from physically plausible behavior; under an intervention on a physical parameter, the model may continue to follow the law seen during training rather than the intervened one. We show that these two failures require different structural remedies. Evolving a learned energy with a symplectic integrator preserves the geometry of the conservative dynamics and keeps rollouts bounded and physically meaningful for up to $100\times$ the training horizon, while equal-capacity predictors, an energy-regularized predictor, and a tuned neural ODE diverge. By contrast, encoding the physical coupling through an explicit linear factorization enables the model to follow a never-seen sign of that coupling, whereas an unrestricted parameterization remains locked to the training law. Crucially, the two mechanisms are separable: removing the structure responsible for long-horizon stability leaves counterfactual transfer intact, while removing the factorized coupling destroys counterfactual transfer without eliminating stability. This double dissociation, established with matched controls that remove or replace one structural component at a time, persists beyond the headline three-body system and remains visible when the physical state must be inferred from pixels rather than provided directly. The result is a concrete design principle for physical world models: long-horizon stability and changed-law generalization arise from distinct structural commitments, and each can be imposed deliberately without requiring the other.

In physics-informed machine learning, a target function $u^*$ is learned from noisy value observations $y_i=u^*(x_i)+ \varepsilon_i$, together with differential information, given either by noisy observations $d_j=(Du^*)(z_j)+ξ_j$ or by a known physical constraint $Du^*=v$. We consider the setting where $D$ is a linear differential operator and analyze a physics-informed kernel estimator $\hat u$ combining $n$ value observations and $m$ differential observations. In this context, we ask how much can differential information improve predictions, and how does this improvement depend quantitatively on $n$, $m$, and $D$. We prove finite-sample bounds, supported by numerical simulations, revealing a two-regime structure for the prediction error. When $m$ is limited, the rate depends jointly on $n$ and $m$; when $m$ exceeds a problem-dependent threshold, the rate saturates and matches the oracle rate obtained when the perfect constraint $D \hat u = Du^*$ is imposed. Examples are discussed for Sobolev spaces which are reproducing kernel Hilbert spaces and include partial Laplacian constraints on the torus and gradient observations on bounded domains. These examples illustrate the range of possible learning rate improvements --- from the standard nonparametric $n^{-1/4}$ to the parametric rate $n^{-1/2}$. Finally, we derive physically consistent rates in a stronger norm that jointly controls the errors in $\hat u$ and $D\hat u$.

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

Latent neural operators improve the efficiency of operator learning for partial differential equations (PDEs) by performing the main computation on compact latent representations. However, directly compressing the input representation to obtain such compact representations may discard solution-relevant spatial information, especially for PDE solutions with multiscale structures. To address this problem, we propose HiLNO, a hierarchical latent neural operator that constructs a fine-to-coarse-to-fine latent space and further introduces multi-scale supervision (MSS) and anisotropic Gaussian attention. The hierarchy mitigates potential information loss during compression, while MSS aligns intermediate predictions with downsampled target fields, encouraging solution-relevant structures to be captured across multiple spatial scales. Anisotropic Gaussian attention enables feature transfer across the hierarchy, making HiLNO applicable to general geometries. Experiments on representative PDE benchmarks and a large-scale automotive aerodynamics task show that HiLNO achieves competitive predictive accuracy, while reducing the parameter count by an average of 84.4% and FLOPs by an average of 69.2% compared with LinearNO. Additional experiments demonstrate effective generalization to unseen spatial resolutions. Code is available at https://github.com/JcLimath/HiLNO.

Least-restrictive safety filters based on Hamilton-Jacobi reachability provide strong safety guarantees by overriding a nominal controller only when the system reaches the boundary of the set of unsafe states defined as a Backward Reachable Tube (BRT). These guarantees, however, rely on the continuous-time nature of the underlying formulation. In practice, robotic systems apply control at discrete sampling intervals, which creates a mismatch where the system may jump into the unsafe BRT between updates, allowing failures that are theoretically avoidable. This work introduces a principled solution based on a one-step expanded BRT that predicts all states capable of reaching the true BRT within a single timestep. By using this expanded boundary as the activation condition for the safety filter, safety interventions occur early enough to ensure correctness under discrete-time execution. We formulate this expanded set as a modified reachability problem and compute it using standard continuous-time solvers.

This is the set of lecture notes for the PhD course \href{https://www.unibz.it/en/faculties/engineering/phd-computer-science/study-course-offering/2025/36967}{\textit{Physics Informed Neural Network}, held at the University of Bozen/Bolzano} in the academic year 2025/2026. The goal of the course was to introduce the concept of Physics Informed Deep Neural Networks (PINN) and Neural Operators (NOs), discuss their implementation from scratch in PyTorch and using advanced ad-hoc developed open-source libraries such as NVIDia PhysicsNeMo to address real-world problems in various fields (engineering, physics, petroleum reservoir). We discuss recent topics such as Mixture-of-Models, Fourier Neural Operators, Physics-Informed Kolmogorov-Arnold Networks (PIKANs) and Fourier Neural Operators.

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

Machine learning-based partial differential equations (PDEs) solvers have attracted significant attention in recent years. Most progress in this area has been driven by deep neural networks such as physics-informed neural networks (PINNs) and kernel method (such as physics-informed Gaussian Processes). We introduce a physics-informed random feature method for countering part of the spectral bias which PINN-based solvers are facing for a certain class of PDEs. Random feature method was originally proposed to approximate large-scale kernel machines and can be viewed as a specialized randomized neural network. Compared to other state-of-the-art PINN-based solvers which require a large number of collocation points, our proposed method reduces the computational complexity. In this paper, we develop a rigorous approximation error analysis and derive high-probability error bounds on the $H^1$ norm. We provide extensive numerical tests for verifying our theoretical guarantees on error decay rates, as well as several comparison tests to showcase our claimed capability for combating spectral bias in these deep learning based methods.

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

Operator learning for parametric partial differential equations (PDEs) typically builds global models over prescribed domains, requiring cross-condition data or costly physics-constrained training. Here we show that the output Jacobian of a neural solution model trained at one condition defines a reusable response space for cross-condition solution variations. We introduce Linearized Subspace Transfer (LST) to exploit this space and recover target solutions by minimizing the target PDE-system residual over response-space coordinates. Because any single response space has finite coverage, Active Transfer Modeling (ATM) uses post-transfer residuals as coverage indicators to selectively acquire response spaces from additional single-condition models. Across six systems, single-condition response spaces supported cross-condition transfer, with enrichment improving accuracy when added spaces expanded representation capacity. Relative to evaluated physics-informed operator baselines, ATM reduced error and offline construction cost, with orders-of-magnitude accuracy gains in representative cases and millisecond-to-second target adaptation. These results establish neural solvers as reusable local parametric models.

We present the development and application of a three-dimensional Physics-Informed Neural Network (PINN) framework for the investigation of haemodynamic behaviour in the human aorta. The model incorporates a time-resolved simulation of pulsatile blood flow over a two-minute interval, enabling the extraction of pressure and velocity fields with high temporal fidelity. The mechanical stress exerted on the aortic wall was quantified through Laplace's law, with temporal averaging applied to derive representative stress distributions. This approach circumvents the computational overhead associated with conventional computational fluid dynamics (CFD) methods by eliminating mesh generation and exploiting the automatic differentiation capabilities inherent to neural networks. The proposed methodology demonstrates that PINNs can serve as an efficient and accurate alternative for modelling complex vascular flow phenomena, offering significant advantages in scalability and computational cost reduction while maintaining physical consistency.

In networked dynamical systems, the parameter of primary mechanistic interest is signed interaction structure. Recovering this structure from perturbation time-series data is a fundamental identification problem, compounded by three coupled obstacles: the combinatorial complexity of interaction architectures, ambiguity of causal attribution under limited interventions, and state-dependent dynamics that confound structural inference. Each obstacle is structural in origin and calls for a structural solution. We address these challenges by adopting a reductionist approach, introducing Fundamental Dynamical Units (FDUs): signed three-node interaction patterns as composable primitives that convert the interaction hypothesis space into a finite, constructive, and tractable representation. We show that local interaction structure determines the perturbation conditions required to disentangle direct from relayed influence, making intervention design a structural consequence of the FDU representation. We embed FDU-regularized structural inference within a physics-informed neural ordinary differential equation (ODE) whose governing-equation constraint transforms structural hypotheses into verifiable dynamical predictions, enabling joint recovery of interaction structure and perturbation-resolved trajectories. Validated on synthetic benchmarks with known ground truth, the framework supports structural commitment, expressed through FDU primitives, motif-prescribed intervention design, and physics-informed learning, as a principled basis for mechanistically interpretable inference in networked dynamical systems.

Characterizing two-dimensional (2D) quantum materials by optical microscopy requires localizing exfoliated flakes and determining their layer thickness from subtle optical contrast and interference color to select suitable flakes for device fabrication. However, models face synthetic-to-real domain shifts and variation across materials, substrates, laboratories, and imaging conditions. We present QuPAINT, a physics-aware multimodal framework for transferable quantum flake characterization. The Synthetic Materials Framework (Synthia) generates diverse synthetic microscopy images while preserving layer-dependent optical behavior. Using these images, we construct QMat-Instruct, a multimodal instruction dataset with image-specific reasoning traces generated from verified annotations and constrained to observable optical cues. QuPAINT integrates these signals through Physics-Informed Attention (PIA), which injects substrate-relative optical priors into the visual representation to support grounded multimodal reasoning. For evaluation, we introduce QF-Bench, to our knowledge, the largest real-world benchmark for this problem, spanning diverse microscopy and substrate conditions. Using its verified annotations, we study counting, visual grounding, reasoning quality, confidence calibration, and transfer to an unseen material. QuPAINT-8B substantially outperforms prior methods and establishes state-of-the-art performance for both general and monolayer flake detection. Additional experiments show that image-grounded supervision improves strict spatial grounding and confidence calibration while preserving robust general flake detection on the unseen material.

Neural operators such as the Fourier Neural Operator (FNO) achieve remarkable accuracy in approximating solutions to partial differential equations (PDEs). However, providing rigorous uncertainty estimates remains an open challenge. We propose Physics-Informed Conformal Prediction (PI-CP), a framework that embeds PDE residuals into the nonconformity score of split conformal prediction, producing prediction intervals that are (i) distribution-free with provable coverage guarantees, and (ii) spatially adaptive when the PDE residual correlates with prediction error -- tighter where physics is well-satisfied, wider where it is violated. Additionally, we prove that FNO's translation equivariance creates a fundamental approximation barrier for PDEs with Dirichlet boundary conditions, and show that coordinate channels resolve this with up to 63x error reduction. We validate PI-CP across six physics scenarios -- heat conduction (2D/3D), structural mechanics (2D/3D), Darcy flow, and Navier-Stokes -- demonstrating consistent 89-91% coverage for all four Conformal methods, while MC Dropout and Deep Ensembles are unstable (82-100%). FNO outperforms CNN and DeepONet by 10-12x.

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

We propose a linearized Physics-Informed Neural Network (lPINN), a reduced-order neural basis method for forward and inverse differential equations. In an offline stage, lPINN learns operator-compatible continuous neural basis functions from an ensemble of numerical solutions. The basis functions are differentiable through automatic differentiation and are pretrained using solution data together with either derivative information or physics residuals. For each new problem instance, the basis functions are frozen and the solution is obtained by minimizing the governing-equation residual together with applicable initial, boundary, regularization, and observational terms. Unlike surrogate and operator-learning methods, the training data define the trial space offline, while the instance-specific solution is computed online by enforcing the governing physics. Relative to vanilla PINNs, lPINN pretrains the nonlinear hidden-layer representation offline and performs online inference only in the final linear layer. We evaluate lPINN on forward and inverse problems for the advection-diffusion equation, Burgers' equation, and the nonlinear pendulum equation. Compared with vanilla PINNs, lPINN achieves lower solution and parameter errors while reducing online inference times by approximately one to more than three orders of magnitude, with the largest gains generally observed for limited residual or measurement data. Cross-resolution experiments show that the learned continuous representation can be evaluated on finer meshes without retraining and with nearly unchanged accuracy.

In this paper, we derive an explicit solution of the stationary prediction with expert advice PDE for five experts. The formula is given in three regions. In the first two regions, it is the four-expert solution plus a single integral with an elementary positive density. In the third region, it is a finite sum of hyperbolic products whose coefficients are determined by one scalar quadrature. Our formula establishes that the direction $(1,0,1,0,0)$ is optimal throughout the ordered sector, and that the COMB strategy $(1,0,1,0,1)$ is optimal only on a lower dimensional subset of the sector (where $x_1=x_2$ and $x_3=x_4$). This disproves the COMB optimality conjecture of Gravin, Peres and Sivan (2016). The verification of the Hamiltonian inequalities is a tedious task, part of which is completed with a computer assisted proof. The verification reduces to 21 scalar inequalities, which we prove using 147 exact rational Bernstein polynomial certificates. The exact certificates and their independent arithmetic checks are included in a supplement to this paper.

Scientific machine learning methods such as physics-informed neural networks (PINNs) increasingly rely on domain decomposition for better scalability while solving partial differential equations (PDEs) over complex geometries, yet the resulting composite loss comprising residual, boundary, and interface terms is highly susceptible to conflicting gradients that degrade training. This work bridges domain decomposition with projection-based gradient surgery to systematically mitigate such conflicts in 2D and 3D settings. We evaluate two existing projection-based algorithms, PCGrad and ConFIG, and identify their performance degradation in specific scenarios such as 3D domains with multiple overlapping interfaces. To address this limitation, we propose Norm-PCGrad, a normalized variant that achieves state-of-the-art accuracy across a range of 2D and 3D domain decomposition problems. Across the benchmarks considered, Norm-PCGrad consistently achieves the lowest relative $L_2$ error compared to training without gradient surgery as well as to existing algorithms such as PCGrad and ConFIG, while incurring negligible additional computational overhead. To improve computational efficiency of domain decomposition frameworks such as Extended PINN (XPINN), we propose replacing vanilla PINNs in selected subdomains with separable architectures such as Separable PINN (SPINN), reducing the computational cost from quadratic (or cubic) to linear. We additionally demonstrate that gradient surgery extends to physics-informed Kolmogorov-Arnold Networks (PIKANs), yielding substantial accuracy improvements for 3D domain decomposition and confirming the generality of the proposed approach across network architectures.

In this work, we develop an inverse Physics-Informed Neural Network (PINN) framework to infer the dependence of the scrape-off layer (SOL) perpendicular heat conductivity on plasma density and temperature, $\kappa_\perp(n,T)$. The method combines radial profile measurements of electron density and temperature with the residual of a reduced one-dimensional SOL transport equation, so that the inferred conductivity is constrained by both the measurements and the underlying transport model. Three neural networks are trained simultaneously: two reconstruct the temperature and density profiles as functions of the radial coordinate and transported power, while a third represents the effective conductivity as a function of the local density and temperature. The framework is first validated using synthetic data generated from a prescribed conductivity function, allowing the inferred $\kappa_\perp(n,T)$ to be compared directly with the ground truth. The model recovers the imposed functional dependence with errors below $10~\%$ in the data-constrained region. Bootstrap resampling is shown to provide a practical indicator of prediction reliability and consistency. A scan in the number of plasma profiles used for training and the number of radial measurement positions per profile identifies a practical trade-off between reconstruction accuracy and data availability. Finally, the method is applied to an experimental dataset from the TJ-II stellarator obtained with the helium-beam diagnostic. This exploratory application provides an initial estimate of the effective SOL conductivity and illustrates the potential of inverse PINNs for extracting transport information from plasma edge measurements.

Railway engineers need simulation models that predict vehicle responses across operating scenarios that cannot be tested exhaustively. Agreement with representative measurements provides essential evidence, but calibration at a limited set of conditions does not guarantee accuracy elsewhere. We present a multifidelity railway-bogie response-correction method that treats multibody simulation histories as low-fidelity information and roller-rig measurements as high-fidelity evidence. This method combines an experiment-anchored fidelity assignment with physics-informed discrepancy learning for multichannel bogie-response histories. A time-delay neural network (TDNN) represents the condition-dependent simulation trend, and development-fitted amplitude alignment defines the low-fidelity baseline. A residual-correction network then models the reproducible response component not explained by this baseline and adds it to the baseline. An effective dynamic-balance equation constrains the learned discrepancy by representing differences in inertia, damping, stiffness, and external forcing between the simulated and physical systems. The training objective combines this constraint with residual matching, temporal smoothness, and a combined channel-2 acceleration loss selected using displacement-acceleration consistency evidence. For the evaluated reconstruction case, the corrected response gives a mean coefficient of determination of 0.8197, a mean normalized root-mean-square error (NRMSE) of 4.6055 %, and a mean normalized mean absolute error (NMAE) of 1.9297 %. These results provide initial evidence of accurate response prediction at the held-out 385 km/h condition.

Stress localization in heterogeneous solids is governed by the bimaterial interface, where the displacement field remains $C^0$-continuous, while in-plane stresses jump due to the stiffness mismatch. Coordinate-based physics-informed neural networks (PINNs) represent this jump via a prescribed regularization width or a weighted interface penalty, making their accuracy sensitive to how phase-contrast changes are handled. This work presents a variational, label-free physics-informed graph neural network (PI-GNN) in which the heterogeneity is carried by the discretization rather than by the trial field. The solver operates on a conforming adaptive mesh graph, assigns constitutive behavior per element, and minimizes the discrete total potential energy as a single unweighted objective in which only first derivatives appear. The discrete energy on piecewise-linear elements coincides with the finite element (FE) Ritz functional. Dirichlet conditions are enforced by construction, with no penalty term, no interface weight, and no prescribed transition width. Using one fixed architecture, optimizer, and loss across small-strain elasticity and finite-strain Neo-Hookean hyperelasticity in two and three dimensions, the von Mises error remains below $3.58\%$ across a stiffness-contrast sweep spanning $(E_{\mathrm{inc}}/E_{\mathrm{mat}}\in[10^{-2},10^{2}])$, where a strong-form PINN degrades to $5.58\%$, and its displacement error reaches $7.66\%$ against $0.49\%$ for the PI-GNN. A trained network halves the ($σ_{xx}$) error of an energy-based PINN ($5.01\%$ versus $10.94\%$). Training cost exceeds a single FE solve by more than an order of magnitude, so the construction is a variationally consistent, penalty-free interface representation for parametric surrogates and inverse identification rather than a replacement for a one-off FE analysis.

Modeling the Martian nightside thermosphere remains challenging due to sparse in situ sampling and strong coupling among transport, magnetic, and seasonal processes. Purely data-driven models can produce non-physical artifacts, such as density inversions, in poorly sampled altitude regimes. We present a multi-task physics-informed neural network that simultaneously predicts the base-10 logarithmic densities of four neutral species (O, CO$_2$, N$_2$, and Ar) using more than a decade of MAVEN/NGIMS observations (MY 32-38, 2014-2025). A shared backbone learns a common representation of the nightside thermospheric state and branches into species-specific output heads. A weak monotonicity prior is incorporated via automatic differentiation by penalizing positive vertical gradients in logarithmic density. Experiments using an orbit-disjoint train/validation/test split show that physics-informed regularization substantially reduces non-physical inversions while preserving predictive skill and slightly improving it in the best-performing configuration, as measured by RMSE, MAE, and $R^2$. The resulting model provides a computationally efficient surrogate for nightside thermospheric reconstruction with improved vertical consistency.

In recent years, weak-form methods have made significant advances in data-driven discovery of dynamical systems. However, in high-dimensional settings, current techniques can prove expensive in both computation and memory. In this work, we introduce TT-WSINDy, which combines techniques of the Multidimensional Approximation of Nonlinear Dynamics (MANDy) and Weak Sparse Identification of Nonlinear Dynamics (WSINDy) methods, implementing requisite computations in the tensor-train (TT) format. We demonstrate that this method is able to search an exponentially-growing space of candidate functions -- performing weak-form transformation, regression, and sparsification -- without suffering from the curse of dimensionality.

Universal machine-learning interatomic potentials (u-MLIPs) aim to generalize across diverse configurations. Benchmarks enable reproducible evaluation but may not expose failures outside their predefined scope. Here, we show that physics-informed search can complement benchmark-based evaluation by uncovering hidden failure modes. We introduce MLIP Detective, an agentic framework for active failure mode discovery. Starting from benchmark evidence, MLIP Detective generates falsifiable, physics-informed failure hypotheses, screens them with inexpensive simulations, and escalates only the most suspicious cases to human experts together with proposed verification protocols. Without issue-specific prompting, MLIP Detective identified and characterized a systematic anomaly in MACE-MPA-0: the model predicted some relaxed adsorbate-surface systems involving O- or F-containing adsorbates to be higher in energy than their corresponding separated fragments. Using cross-model comparisons, MLIP Detective further inferred a likely training-data origin for the anomaly, consistent with recent reports.

Machine learning surrogates based on neural operators have shown broad applicability in solving forward PDE problems. However, eigenvalue problems, in which an eigenparameter and one of several valid eigenmodes must be simultaneously solved, remain difficult because standard operator learning formulations assume a unique input-output map. This work demonstrates that Fourier Neural Operators (FNOs), combined with wavelet-based encodings of PDE inputs, can learn and predict multiple eigenmodes of the elastic wave equation, corresponding to deformation modes of acoustic waves propagating through arbitrary metamaterial geometries. We provide a mechanistic explanation and experimental evidence for why wavelet encodings are well matched to the dual spatial-spectral structure of the FNO, enabling deterministic mode selection on both continuous-valued and binary-valued geometries within a single model, and for why prediction accuracy varies with geometric discontinuities. For metamaterial design, the resulting surrogate accelerates the simulation stage of the design cycle by three orders of magnitude relative to finite element analysis on a consumer-grade CPU, while preserving high fidelity. These results also carry broader implications for designing input encodings in other multi-mode PDE solvers based on spectral neural operators.

Localized dimensionality reduction improves the scalability of operator learning for high-dimensional partial differential equations (PDEs), but independently decoded local patches can introduce block offsets, interface mismatches, and spurious high-wavenumber content. We introduce Two-Scale Localized PCA-Net, which decomposes the solution into a coarse-global component and local residual corrections. A compact global PCA basis captures domain-scale structure, while nonoverlapping local PCA bases represent the remaining fine-scale residual. A block-balanced latent objective couples the two representations, and optional interface-aware fine-tuning further promotes continuity through reconstruction and trace losses. On Poisson benchmarks, the two-scale representation substantially reduces reconstruction error and visible block artifacts relative to plain and overlap-based localized PCA-Net while approximately halving PCA fitting cost relative to overlap. On heterogeneous Darcy flow, it strongly reduces interface and discrete-residual errors, with more modest reconstruction gains. Ablations show that the primary improvement arises from the two-scale output representation, while interface-aware fine-tuning provides complementary continuity refinement. Overall, separating globally coherent structure from localized residual detail provides an efficient representation for artifact-reduced PDE operator learning.

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

Physics-informed neural networks (PINNs) struggle on PDEs whose governing physics varies across the domain. We trace this to a structural property of standard coordinate networks: their neural tangent kernel (NTK) is translation-variant and lets training points of large coordinate magnitude disproportionately influence predictions elsewhere, producing long-range coupling and gradient conflict during training. We show analytically and empirically that mixture-of-experts (MoE) architectures with centered, compact-support routers yield a uniformly banded NTK whose kernel-regression weights decay exponentially with distance, localizing the learning. Building on this, we propose \emph{Latent-MoE}, which interleaves domain-aware MoE blocks within a shared backbone. Unlike FB-PINNs or X-PINNs, which rigidly partition both the domain and the parameters so that the parameters on different subdomains are updated independently, Latent-MoE is designed to preserve the localization benefit of domain-aware routing while allowing capacity to flow across regions through the shared backbone. On standard homogeneous-physics benchmarks Latent-MoE is competitive with established baselines; on benchmarks with multi-stage time-variable physics, where global models and rigid domain decompositions both fall into spurious solutions, it improves over them by more than an order of magnitude, with markedly reduced gradient conflict during training.

Field temporal prediction and source identification constitute canonical problems in dynamical systems. Conventional approaches to these problems depend on a thorough understanding of the governing partial differential equations (PDEs). Recently, deep learning, as represented by neural operators, has provided a data-driven paradigm for addressing such tasks. However, most existing global neural operators for PDEs require large training datasets and many learnable parameters, with limited interpretability and generalization. We propose the local gradient neural operator (LGNO) as a lightweight and interpretable alternative for field temporal evolution prediction and source identification in typical mechanical problems. The method builds on priors from nonlinear gradient discretization and uses multilayer perceptron convolutional layers to learn translation-invariant local kernels that resemble discrete stencils. A zero consistent stencil factorization separates coefficient learning from field reconstruction, rendering the learned operators more transparent. For problems with symmetries, network folding shares equivalent components and reduces parameter counts. We evaluate the method on PDE benchmarks covering linear and nonlinear, static and dynamic, and low and high dimensional cases. Results show that LGNO maintains accuracy, parameter efficiency, and rollout stability across these tasks, and further exhibits wide applicability to mechanical problems including diffusion, flow, and quantum phenomena.

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

Temporal integration gives continuous-time recurrent networks memory, but in deep stacks it also delays bottom-up signals and attenuates top-down errors. We develop Recursive Quadrature Filters (RQFs), biologically motivated complex-valued temporal filters that are a special case of diagonal state-space models (SSMs), and ask whether this failure mode can be addressed by making each layer's bottom-up input prospective. Starting from an energy model, we derive the RQF dynamics and show that each RQF is a band-pass filter whose learnable parameters control its tuning frequency and bandwidth. We then make each layer's bottom-up input prospective using a parameter-free two-tap update that leaves the recurrent transition and parallel scan unchanged. We extend this correction to general diagonal SSMs and show that it mitigates depth-dependent gradient attenuation when temporal gradients are truncated, i.e., spatial-only backpropagation. We evaluate the intervention in RQFs, S5, and ORGaNICs (a nonlinear gated RNN) trained using full backpropagation through time (BPTT) and spatial-only backpropagation. Under full BPTT, prospective variants match or outperform their non-prospective controls in every model and configuration. A non-residual width-32 six-layer RQF reaches 96.09% accuracy on raw-audio Speech Commands with 31.9k parameters; a width-64 six-layer RQF reaches 83.56% on the 16,384-step Path-X task. These results identify RQFs as a parameter-efficient recurrent substrate and prospective-input coding as an input-side correction for deep continuous-time recurrent networks.

Rigorous results show that feedforward neural networks can overcome the curse of dimensionality in the numerical approximation of high-dimensional partial differential equations (PDEs), but comparatively little is known about residual neural networks (ResNets) in the nonlinear PDE setting. We prove that ResNets overcome the curse of dimensionality in the numerical approximation of solutions of semilinear heat equations with globally Lipschitz continuous, gradient-independent nonlinearities: under polynomial growth and network approximability hypotheses on the PDE data, there exist $η\in(0,\infty)$ and ResNets $Ψ_{d,\varepsilon}$, $d\in\mathbb{N}$, $\varepsilon\in(0,1]$, with at most $ηd^η\varepsilon^{-η}$ parameters whose realizations approximate the solution in dimension $d$ with an $L^2$-error of at most $\varepsilon$. The proof represents one deterministic realization of a multilevel Picard estimator by a ResNet whose shortcut connections transmit the spatial variable and a scalar accumulator, while the residual branches successively add the summands of the estimator. For ridge-sum initial conditions, admissible sigmoidal activations, and globally Lipschitz truncations of the nonlinearity, we obtain, for every $ξ>0$, the explicit bound $C_ξd^{4+ξ}\varepsilon^{-(3+ξ)}$ on the number of parameters.

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

Physics-informed neural networks (PINNs) offer a promising framework for modeling semiconductor devices, yet standard architectures struggle with severe numerical stiffness and multiscale spatial discrepancies inherent to oxide heterostructures. Here, we demonstrate a cascaded PINN architecture coupled with a custom second-order Chebyshev second kind polynomial spectral optimizer (DSO V2 Hybrid) to model ion-electronic drift-diffusion transport in Pt/SrTiO$_3$/Si memristive heterostructures across a 20 nm STO film on a 380 $μ$m Si substrate. By isolating potential, carrier density, and vacancy transport into four sequentially trained sub-neural-networks, our model circumvents condition numbers exceeding $10^{16}$ without operator splitting. The trained surrogate reproduces experimental conductive-AFM current-voltage hysteresis ($R^2 > 0.96$) while ensuring strict Poisson consistency across continuous space. Compared to conventional finite-element solvers (e.g., COMSOL), the PINN surrogate enables differentiable inverse parameter estimation and linear time inference.

Training Physics-Informed Neural Networks (PINNs) requires jointly optimizing physics residual and initial/boundary condition loss terms, which often induce conflicting gradients. Gradient surgery methods mitigate this issue by constructing directions from loss-specific gradients to reduce conflict before optimizer transformation. However, even when the constructed direction is conflict-free, this property may not be preserved after optimizer transformation. Let $a_t$ denote the direction constructed by gradient surgery, $u_t$ the optimizer proposal, and $\mathcal{C}_t$ the conflict-free cone induced by the loss-specific gradients. We show that modern optimizers can transform $a_t$ through mechanisms such as historical state, adaptive scaling, preconditioning, or decoupled weight decay, so $a_t \in \mathcal{C}_t$ does not generally imply $u_t \in \mathcal{C}_t$. We refer to this optimizer-induced discrepancy in conflict-freeness between $a_t$ and $u_t$ as Gradient-Update Mismatch (GUM). Accordingly, we propose Gradient-Update Alignment (GUA), which projects $u_t$ onto $\mathcal{C}_t$ to obtain the aligned update $p_t$ and applies $p_t$ to the parameters. When the optimizer maintains internal state, GUA further adjusts this state toward targets reconstructed from the applied update. We conduct extensive experiments and find that GUM is widespread across momentum, adaptive, and curvature-based optimizers, with conflict rates reaching up to 86.3%. Across all PINN settings, GUA achieves conflict-free applied updates and consistently improves various gradient surgery methods, reducing the relative $L_2$ error by up to 98.2% in individual settings. Data and code are available at https://github.com/JingXiao10/GUA.

The research explores the pioneering integration of Physics-Informed Neural Networks (PINNs) into the domain of Ground-Penetrating Radar (GPR) data prediction. This research presents a detailed development framework for a specialized PINN model, proficient at interpreting and forecasting GPR data, much like how medical imaging models predict tumor behavior. By harnessing the synergy between deep learning algorithms and the physical laws governing subsurface structures or in medical terms, human tissues the model effectively embeds the physics of electromagnetic wave propagation into its architecture. This ensures that predictions not only align with fundamental physical principles but also mirror the precision needed in medical diagnostics for detecting and monitoring tumors. The suggested deep learning structure comprises three components: a CNN, a spatial feature channel attention (SFCA) mechanism, and ConvLSTM, along with temporal feature frame attention (TFFA) modules. The attention mechanism computes channel attention and temporal attention weights using self-adaptation, thereby fine tuning the visual and temporal feature responses to extract the most pertinent and significant visual and temporal features. By integrating physics directly into the neural network, our model has shown enhanced accuracy in forecasting GPR data. This improvement is vital for conducting effective assessments of bridge deck conditions and other evaluations related to civil infrastructure. The use of Physics Informed Neural Networks (PINNs) has demonstrated the potential to transform the field of Non-Destructive Evaluation (NDE) by enhancing the precision of infrastructure deterioration predictions. Moreover, it offers a deeper insight into the fundamental mechanisms of deterioration, viewed through the prism of physics-based models.

Phase retrieval in broadband coherent anti-Stokes Raman spectroscopy (BCARS) is an ill-posed inverse problem. The Raman-like signal is encoded in the imaginary part of the resonant susceptibility, which mixes coherently with a non-resonant background (NRB) that varies across acquisitions. We introduce an inverse physics-informed neural network (iPINN) that predicts Lorentzian peak parameters from raw BCARS spectra and reconstructs the resonant susceptibility through a differentiable analytical forward model. A transformer encoder assigns spectral features to 24 learnable peak slots, and a multi-view consistency loss enforces invariance across NRB pattern, NRB strength, and noise. Unlike direct spectral regression approaches, the method retains accuracy under varying acquisition conditions. On a public benchmark, iPINN achieves the lowest error among the tested baselines (MAE 0.016 vs. next-best 0.046). On 28 zero-shot test spectra acquired across seven solvents and four focal positions, accuracy is depth-invariant in five of seven solvents. These results show that inverse parametric prediction with a differentiable physical decoder supports robust phase retrieval across measurement conditions.

Engineering inverse design is often limited by the high computational cost of iterative solvers for optimization problems constrained by partial differential equations (PDEs) and by their sensitivity to initialization. Deep generative models can produce candidate designs without rerunning the simulator at inference time. Generative adversarial networks (GANs) sample in one forward pass, whereas diffusion models require iterative reverse-time integration. In this work, we add conditional flow matching (CFM) to EngiOpt and compare it with a conditional diffusion model and a conditional generative adversarial network (cGAN) on structural (beams2d) and thermal (heatconduction2d) benchmarks from EngiBench using the same downstream optimization protocol. We use cumulative optimality gap (COG) and final optimality gap (FOG) as the primary metrics for evaluating the generated designs as warm starts for gradient-based refinement. On the evaluated EngiOpt implementations and two EngiBench tasks, CFM achieves the lowest measured COG, FOG, maximum mean discrepancy (MMD), and volume-fraction deviation on both tasks. CFM has mean volume-fraction deviations of 0.4% and 1.0% on beams2d and heatconduction2d, respectively, compared with 3.8% and 11.2% for diffusion. At Euler s = 16, CFM achieves 53.2 samples/s on beams2d, about 66 times the measured throughput of the evaluated diffusion baseline using 1000 network evaluations under the same timing protocol, with COG 1.182 +/- 3.126, compared with 1.173 +/- 3.100 for Euler s = 32. Across the two tasks, CFM produces warm starts with lower measured COG than both baselines and uses fewer network evaluations than diffusion.

Solving multiphysics partial differential equations (PDEs) remains a major challenge in scientific computing, especially for highly complex $μ$m-scale tortuous geometries critical to energy and chemical engineering. We address this challenge by proposing a Geometry-aware Latent Autoregressive generative Model for PDEs (GeoLAMP) for solving physics within highly irregular and tortuous structures. GeoLAMP introduces a dual-encoder architecture on graph representations to jointly capture global topology and fine-scale geometric features, enabling an effective transition from real-space fields to compact latent representations. In the latent space, we propose a causal self-attention transformer with flow matching to model temporal dynamics, allowing stable and scalable block-wise autoregressive prediction. A flexible decoder reconstructs high-resolution physical fields on arbitrary points. We establish three multiphysics benchmark datasets in complex geometries, covering reactive flow, heat convection, and elasticity. GeoLAMP consistently achieves the most stable autoregression performance on these datasets, maintaining low errors throughout the entire rollout horizon. Our results provide a systematic study of geometry-aware learning for PDEs in $μ$m-scale complex geometries and offer new insights into block-wise time marching of latent autoregressive PDE modeling via a flow matching framework.

Scientific discovery often requires reasoning over competing hypotheses that are consistent with experimental observations. For mixed-variable and combinatorial hypothesis spaces, however, constructing probabilistic representations remains challenging because both the active model components and their associated parameters are unknown. In this work, we present a framework for learning continuous latent representations of admissible partial differential equations (PDEs) by embedding a scientific inductive bias directly into the training distribution. Progressively richer structural principles (e.g., sparsity, logical dependencies, common PDE families, and physical admissibility) are used to generate a structured distribution of hypotheses from which a gated variational autoencoder learns a continuous latent manifold. Experimental results show that the resulting 11-dimensional representation accurately reconstructs a broad collection of representative PDEs, while exhibiting smooth geometric transitions both within and across equation families. Through an ablation study we further demonstrate that introducing scientific principles reduces both structural misclassifications of equation forms and parameter estimation errors when reconstructing a representative benchmark set of admissible partial differential equations. These results show that embedding a scientific inductive bias in the training distribution enables the learning of compact and geometrically meaningful hypothesis manifolds, providing a principled foundation for future inference over competing governing equations.

Existing approaches for synthesizing Partial Differential Equation (PDE) solvers predominantly rely on autoregressive models, yet their global left-to-right decoding incurs substantial redundancy when addressing inherently localized bugs. In this work, we challenge this inefficient paradigm and propose DiffPDE, a framework leveraging discrete diffusion language models for targeted code repair. By introducing a localized re-masking and infilling strategy, DiffPDE regenerates only erroneous regions while preserving correct context, naturally aligning generation with the sparse nature of PDE errors. Furthermore, to handle coupled bugs requiring sequential interventions, we present Iterative Debugging GRPO (ID-GRPO), a reinforcement learning scheme that enables multi-round debugging within single trajectories via intermediate rewards. Experiments on PDEBench show that DiffPDE achieves competitive accuracy, outperforms same-scale AR models, and significantly accelerates repair.

Classical numerical solvers for partial differential equations (PDEs) are computationally expensive to solve repeatedly across varying initial conditions, motivating the need for learned surrogates. In this paper, we propose a trainable Neural Cellular Automata (NCA) based surrogate model for learning long time PDE dynamics. Rather than mapping an entire initial field to a full trajectory in one shot, our proposed model learns a small, local, homogeneous update rule that is applied identically and repeatedly at every grid cell, mirroring the locality of differential operators. We benchmark this framework against three baselines: PDE - Net, a modified physics-informed neural network (PINN), and a Fourier Neural Operator (FNO), on five canonical PDEs (heat, advection, Burgers, Allen - Cahn, and Fisher - KPP), evaluated at temporal domain two times beyond the training temporal domain. The proposed model achieves the lowest long-horizon relative errors on the majority of the experiments.

Learning solution operators for partial differential equations (PDEs) on irregular and geometry-dependent domains remains a central challenge in scientific machine learning. While spectral methods provide strong inductive biases for modeling global interactions, they are typically limited to regular domains, and existing neural approaches often require domain warping, interpolation, or costly geometric embeddings. We introduce the \textbf{Graph Spectral Neural Operator (GSNO)}, a neural operator that combines spatial graph spectral decompositions with temporal Fourier transforms through a unified space--time spectral kernel. This formulation enables globally coherent operator learning on non-Cartesian discretizations without domain warping or autoregressive rollouts. By replacing learned geometric embeddings with a graph Laplacian spectral basis, GSNO provides geometry-aware spectral learning with low parameter complexity. Across steady and unsteady PDE benchmarks on irregular and geometry-dependent domains, GSNO achieves strong accuracy with reduced runtime and parameter counts, while demonstrating robust zero-shot generalization across mesh resolutions and geometry families.

Neural operators provide fast surrogates for partial differential equation (PDE) solvers, but their reliability can degrade for high-dimensional spatial inputs and inverse or repeated inference. State-only training constrains solution values but not the learned input--output response. We study sensitivity-constrained neural operators (SC-NOs), which augment standard training with sampled solver-derived Jacobian supervision. Selected sensitivities from differentiable solvers or discrete adjoints are matched during training, allowing response information to be amortized across minibatches without imposing the full Jacobian at every update. We evaluate SC-NO on advection--diffusion and RANS--Spalart--Allmaras benchmarks, input-dimensionality scaling tests, long-horizon autoregressive rollout, and a shallow-water Tohoku tsunami source-inversion case. Sensitivity supervision improves forward prediction and yields larger gains in gradient-based inverse reconstruction of distributed fields. Scaling experiments show an improved accuracy--cost tradeoff for high-dimensional gridded inputs, while ablations indicate that state values and Jacobian information provide complementary supervision. In the tsunami case, SC-FNO reconstructs gridded seafloor deformation from sparse early gauge observations and forecasts subsequent wave propagation in a near-real-time proof-of-concept workflow. These results support sampled sensitivity supervision as a practical way to improve neural PDE surrogates when forward accuracy, inverse stability, robustness, and computational cost must be considered together.

Neural PDE training yields a finite checkpoint archive, yet its logged energy errors are inaccessible without the exact solution, while loss-based selection does not necessarily recover the logged energy oracle. For admissible neural approximations of symmetric coercive variational problems, we introduce a reference-free selection rule based on minimizing a computable conforming Riesz monitor. The exact residual-energy identity and conforming projection make the monitor an unconditional lower bound converging monotonically to each logged energy error under nested conforming refinement; under saturation, hierarchical enrichment yields a computable upper estimate and hence a lower-upper bracket. A key finding is that archive selection is order-sensitive: unresolved checkpoint-dependent components can reverse the oracle-non-oracle ranking at finite resolution, so checkpointwise recovery alone is insufficient. For finite archives, we prove uniform recovery, yielding convergence to the logged-oracle error and, without saturation, logged-oracle selection at sufficiently fine auxiliary resolution. Under saturation, the bracket gives a computable near-oracle bound and certifies unique logged-oracle selection upon interval separation. We also bound logging-resolution loss and certify oracle inclusion over prescribed comparison trajectories. The resulting criterion replaces inaccessible exact-error minimization by computable, training-independent post-training selection on the intrinsic energy-error scale, requiring only the computed candidates and the variational problem. Experiments on diffusion and elasticity, including a non-manufactured perforated plate, demonstrate energy-scale calibration, oracle-level selection, and modest post-processing cost.

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

Estimating the distribution of relaxation times (DRT) fromelectrochemical impedance spectroscopy (EIS) is an ill-posed inverse problem that is highly sensitive to regularisation choices. We propose a physics-informed convolutional autoencoder that estimates DRT directly from EIS data without spectrum-specific tuning. A discretised relation between impedance and the DRT is embedded in the training process, constraining the network to produce impedance-consistent distributions. The model resolves overlapping relaxation processes in synthetic two-ZARC spectra and accurately reconstructs measurements from three independent solid oxide fuel and electrolysis cell datasets, with range-normalised errors below 1.1%. Decoder-probe analysis shows that the learned latent representation is organised according to relaxation timescale. Distances in this latent space capture operating changes, hydrogen-shortage events, and long-term degradation. The same lightweight architecture is applied across all datasets without modification, providing consistent DRT estimation and an interpretable basis for condition monitoring.

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.

Foundation models for time-dependent partial differential equations (PDEs) are trained on large and diverse collections of physical systems and can generalize effectively to new downstream tasks. After fine-tuning on only a few trajectories from a target domain, they can achieve strong accuracy in low-data regimes. However, these models are typically large and computationally intensive, limiting their usefulness as fast surrogates for numerical solvers. We propose Teacher Rollout Extension (TREX), a knowledge distillation framework that transfers the predictive capability of a pretrained foundation model into a compact and efficient student. Starting from a fine-tuned teacher, TREX augments limited downstream data by generating long synthetic trajectories through teacher rollouts, optionally with periodic noise injection. This procedure samples from the teacher-induced rollout distribution without requiring explicit knowledge of the initial-condition distribution, while exposing the student to long-horizon states and local recovery behavior around states encountered during autoregressive prediction. The student can further incorporate task-specific inductive biases, such as equivariance, that the teacher does not necessarily enforce. We evaluate TREX on multiple PDE benchmarks. The resulting students can match or surpass the teacher's accuracy while reducing the number of parameters by several orders of magnitude and achieving more than an order-of-magnitude speedup in inference.

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