Enforcing Dirichlet Boundary Conditions in Operator Learning

Operator learning in scientific machine learning is concerned with approximation of maps between infinite-dimensional function spaces; such maps frequently arise as the solution operators of partial differential equations (PDEs). Neural operators have demonstrated broad empirical success at approximating such maps from data. However, most existing neural operator architectures enforce boundary conditions indirectly through training from data even though the boundary condition is often known exactly. Furthermore, existing modifications and approaches that do enforce boundary conditions explicitly suffer from impractical restrictions, including boundary smoothness, uniform grids, and separable, box-like domains. In this work, we propose an architecture which, independently of training, satisfies homogeneous Dirichlet boundary conditions, whilst simultaneously retaining the expressivity of existing kernel-integral neural operator architectures. This is achieved by enforcing the property that the output of each layer is contained in the span of a subset of the homogeneous Dirichlet eigenfunctions of the Laplacian on the output domain. The method requires only that the output domain be bounded with Lipschitz boundary and places no restriction on the choice of discretization, making it applicable to arbitrary mesh data and general geometries. We prove universal approximation for the resulting architecture; furthermore the approach we adopt in the analysis proves universality for a broad class of kernel-integral neural operators thereby uniting existing theory for a variety of operator learning methods. We validate the proposed method on maps defined by the coefficient to solution map in 2D PDEs: Darcy flow on a square domain and the Helmholtz equation on a circular domain. Comparisons are made with alternative methods.

Physics-Informed Stochastic Configuration Machine: A Backpropagation-Free Neural Network with Fast Training for Nonlinear Differential Equations

While Physics-Informed Neural Networks (PINNs) have emerged as a transformative paradigm for solving complex differential equations, their reliance on backpropagation-based gradient descent and automatic differentiation (AD) imposes significant computational bottlenecks and severe non-convex optimization challenges. To overcome these fundamental limitations, we propose the Physics-Informed Stochastic Configuration Machine (PI-SCM), a novel backpropagation-free framework for both forward and inverse problems in differential equations. The core mathematical contribution lies in the analytical evaluation of local Jacobians for nonlinear differential operators, which facilitates a linearized representation of the physical loss and projects it into a unified, linearized algebraic subspace. This reformulation allows for the explicit determination of optimal network weights via a sequence of generalized linear least squares solvers, effectively bypassing the iterative traps of traditional nonlinear optimizers. We develop a progressive algorithmic suite comprising localized construction (PI-SC-I), sliding-window updating (PI-SC-II), and global updating (PI-SC-III), and rigorously establish their universal approximation properties. Extensive experiments demonstrate that PI-SCM achieves high-fidelity predictive accuracy and robust parameter identification while accelerating the training process by orders of magnitude compared to standard PINNs. Our work provides a highly efficient and scalable foundation for next-generation, real-time Scientific Machine Learning applications.

Eigenanalysis framework for autoregressive neural emulators of multi-scale chaotic dynamics

Neural autoregressive models have rapidly emerged as powerful emulators of high-dimensional chaotic systems, yet their long-term instability and error growth remain poorly understood, leading to ad-hoc solutions. Here, we develop an eigenanalysis framework that reveals the dynamical origin of this error growth. By analyzing the Jacobian of the learned one-step update map with respect to the state, we show how inference-time error growth, and thus model stability, is governed by its spectral radius. Direct-step architectures (models that predict the next state from the previous one) generically admit unstable eigenvalues with magnitudes exceeding one, explaining the rapid divergence of these widely used models. In contrast, integration-constrained models (where the time derivative is estimated and integrated with a higher-order integrator) collapse their eigenspectrum onto the unit circle, yielding neutral stability and a universal linear error-scaling law. The largest eigenvalue of this Jacobian provides an architecture-agnostic, a priori diagnostic of short-term skill, long-term stability, and spectral bias, without requiring an expensive rollout. Leveraging this theory, we introduce a stability-promoting loss that explicitly regularizes Jacobian-driven error amplification, improving both forecast accuracy and dynamical robustness. Demonstrated across $29$ models spanning two architectures, several explicit and implicit integrators, and multiple loss functions on the Kuramoto-Sivashinsky system, our results establish a theoretical foundation for the design and evaluation of neural emulators of chaotic multi-scale dynamics. More broadly, our framework is a step toward the kind of a priori stability analysis that numerical analysis provides for discretizations of differential equations and that scientific machine learning currently lacks.

MiNO: Cotangent-bundle propagator learning for PDEs

Scientific machine learning for partial differential equations commonly targets solution fields, as in physics-informed neural networks, or solution maps, as in neural operators. We study a third target: the propagator itself, a phase and amplitude in phase space. The motivation is a gap in regularity. A transported discontinuity is nonsmooth in space and time, yet the rule that moves it can be a polynomial phase carrying unit amplitude, so the object that generates an evolution can be far smoother than the field it generates. The microlocal neural operator (MiNO) learns that object, using the eikonal equation for the phase and the transport equation for the amplitude, and recovers the solution by an oscillatory integral. Sharp fronts and caustics then belong to propagation geometry rather than to a field fitted pointwise. Small residuals certify more than the reconstructed field. They place the learned canonical relation, the geometry that carries singularities, close to the exact one, and they separate trainable error from the frequency-truncation tail. On a matched-budget discontinuous-advection benchmark, MiNO stops improving within 10,000 steps at the accuracy limit of its finite reconstruction window, a limit predicted in closed form, whereas a physics-informed neural network with neural-tangent-kernel loss balancing stays near its initial error. On smooth advection, the mean error is $3.84\times10^{-3}$ for MiNO and $3.12\times10^{-2}$ for a supervised Fourier neural operator. Single-branch MiNO is the smallest model compared, and one trained generator serves five unseen initial conditions without retraining.

Kernel Methods for Learning Operators with Multiple Inputs and Outputs

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.

A Local Sinkhorn Framework for Conditional Distribution Reconstruction of Multidimensional Random Fields

In this paper, we propose a local Sinkhorn divergence framework for conditional distribution reconstruction of multidimensional random fields. By utilizing the debiased Sinkhorn divergence, our proposed approach develops a differentiable and computationally efficient local distribution matching objective to train stochastic neural networks (SNNs). Furthermore, we establish theoretical generalization error estimates for our local Sinkhorn divergence framework, which explicitly characterizes the trade-off between approximation bias and statistical efficiency controlled by the regularization parameter and reveals how our proposed local Sinkhorn divergence loss function can be efficiently applied to learning multidimensional random field models. The proposed framework provides a scalable alternative to exact local optimal transport for conditional distribution reconstruction, offering a practical compromise between geometric fidelity, statistical efficiency, and computational scalability for uncertainty quantification and probabilistic scientific machine learning. Through various numerical examples, we compare our proposed local Sinkhorn divergence framework with other loss functions to train SNNs and with other machine-learning-based uncertainty quantification frameworks, demonstrating that the proposed local Sinkhorn divergence framework achieves an effective balance between reconstruction accuracy and computational efficiency while maintaining good scalability for multidimensional stochastic systems.

SEAM: Global consistency beyond local accuracy in scientific machine learning

Scientific machine learning commonly validates models at the level of a subdomain, a benchmark split, or an explanation for one prediction. Yet such local checks cannot establish whether the resulting explanations can be assembled into one globally admissible explanation. We introduce Scientific Explanation-Admissibility Machines (SEAM), a generator-agnostic framework that makes this local-to-global consistency question computable across regions, sensors, regimes, and model components. The finite explanation-sheaf instantiation SEAM-$Ω$ represents each region by a structured explanation with state, closure, and observation channels together with optional contract metadata; compares neighboring explanations on their overlaps; and converts disagreement into a channel-resolved obstruction. This obstruction locates inconsistency and tests competing declared accounts by restricting each repair to the revisions that one account permits. Exact feasibility refutes or retains an account; when exact repair is unavailable, residual-aware regularized records provide a separately labeled empirical attribution. The framework also separates inconsistency from non-identifiability and monitors learned generators under distribution shift. We establish theorems for minimum-cost intervention and conservation-contract detectability, together with companion results for identifiability and closure recoverability. Across nineteen experiments involving synthetic partial differential equation systems and out-of-distribution Fourier neural operator (FNO) monitoring, SEAM detects incompatible explanations even when local predictions are accurate, and attributes failures to specific channels and overlaps. SEAM adds a global explanation-consistency audit to existing solvers and learning models, testing whether their local explanations form a coherent scientific account.

TIDE: A Physically Diverse 3D Turbulence Benchmark Dataset for Advancing Scientific Machine Learning

Turbulence is a central testbed for machine learning on physical dynamics because its governing laws are known exactly. However, most existing studies remain in 2D, while 3D turbulence has fundamentally different physics and is far more costly to simulate. Existing 3D resources also typically provide only one realization per configuration, making it difficult to distinguish learning the dynamics from fitting the statistics of a single flow. In this paper, we introduce TIDE (Turbulent Incompressible DNS Ensembles), a 256^3 DNS corpus and benchmark for 3D incompressible turbulence, with 15 configurations on eight controlled axes, independent ensembles, pressure fields, and equation-level verification. The benchmark includes five tasks, standardized learned baselines, controlled generalization splits, and physical-fidelity metrics alongside pointwise error. Across the main forecasting configurations, current learned models barely outperform persistence and still make about twice the error of a spectral solver given the true equations. Moreover, lower pointwise error can coincide with severely distorted small-scale dynamics, showing that accuracy alone does not ensure physical fidelity. Generalization results further show that most regime shifts reflect limited training coverage, whereas forced-to-decay transfer exposes a missing conditioning variable: operators trained under forcing continue to predict driven evolution when the external drive is removed. Closing these accuracy, fidelity, and conditioning gaps is the central open problem made measurable by TIDE.

CoSynFlow: Conformal Symplectic Neural Flows for Cross-System Prediction of Dissipative Hamiltonian Dynamics

Learning solution operators for differential equations is a central problem in scientific machine learning. However, many neural operator methods optimize prediction accuracy without explicitly enforcing the geometric structure of the dynamics. Structure-preserving models such as SympNets and Symplectic Neural Flows address this issue for conservative Hamiltonian systems by preserving the symplectic form. In dissipative Hamiltonian systems with conformal symplectic structure, however, the symplectic form evolves according to a conformal factor determined by the dissipation. We propose CoSynFlow, a conformal symplectic neural flow for learning continuous-time solution maps of dissipative Hamiltonian dynamics. CoSynFlow composes symplectic shear maps with explicit conformal scaling, preserving the conformal symplectic structure by construction. By conditioning it on a finite-dimensional Hamiltonian descriptor and the dissipation parameter, a single trained model predicts solution maps for unseen systems without retraining. CoSynFlow keeps the structure error at machine precision, attains the lowest long-horizon error, and admits physics-informed training.

DFSC: Error-Controlled Differentiable Mittag-Leffler Propagation for Fractional Scientific Machine Learning

Fractional scientific machine learning requires numerical operators that can be differentiated, batched, accelerated, and composed with neural networks. When the dominant linear fractional evolution is known through a Mittag-Leffler propagator, repeatedly reconstructing that response with a history solver or relearning it from data is unnecessary. We present DFSC, a PyTorch environment organized around the Mittag-Leffler Spectral Layer (MLSL). The layer separates known fractional propagation from data-driven corrections, so neural modules learn only unresolved dynamics while fractional orders and residual-network parameters are optimized jointly. Its adaptive algorithm increases special-function truncation depth or Lanczos dimension until successive differentiable evaluations satisfy a requested tolerance. In the negative-real alternating-series regime, DFSC additionally returns a certified first-omitted-term bound; outside that regime it explicitly labels estimates as empirical. DFSC supports dense, sparse, matrix-free, self-adjoint, generalized, and controlled complex operator paths; trainable fractional orders; direct inverse problems; residual neural composition; and CPU/GPU execution. The certified series bound covers all 59 eligible reference cases, with median bound/error effectivity 1.246 for resolved errors. Reusing a prepared batched Lanczos basis gives identical fixed-path values and reduces repeated-query time by 4.61--7.11 times on CPU and 13.07--16.22 times on an RTX 5070, excluding one-time preparation. A 27-case inverse matrix finds full-rank local curvature throughout, while remaining explicitly model-conditional. External solver and mixed real-data results support DFSC as an error-aware optional primitive for matched fractional structure, rather than a general replacement for fractional solvers or neural models.

Global Convergence of DGM and PINN Algorithms for Solving Nonlinear PDEs

The Deep Galerkin Method (DGM) and Physics Informed Neural Networks (PINNs) have become widely-used methods for solving partial differential equations (PDEs) in the rapidly growing field of scientific machine learning. In these methods, a neural network is trained to approximate the PDE solution by using (stochastic) gradient descent to minimize the PDE residual of the neural network. Due to the non-convexity of the PDE residual objective function, the trained neural network may, in principle, only converge to a local minimizer of the objective function (which would not be a solution of the PDE). Therefore, there is a longstanding question regarding the mathematical foundations of these algorithms, and it is highly valuable to establish that the trained neural network will converge to the PDE solution. For a class of semi-linear PDEs (nonlinear in the solution and its first derivative), we prove that neural networks trained with gradient descent to minimize the PDE residual objective function will converge to the PDE solution.

Hard Guarantees at a Measured Price: Entropy-Stable Learned Finite Volumes for Compressible Flow

Learned solvers for compressible flow are usually compared to classical methods at equal mesh resolution rather than at equal computational cost, and they typically offer no guarantee that their solutions remain physically admissible. We present a learned finite volume scheme for the two-dimensional Euler equations on unstructured meshes, admissible by construction and with an entropy-stable interior flux. We evaluate it under protocols fixed before any computation: frozen thresholds, falsification clauses, negative controls, a factor decomposition of the learned components, and an iso-cost comparison against the refined classical baseline. The decomposition produced the central result: the guarantee machinery alone, with both learned heads switched off (the unlearned skeleton), is the strongest scheme at equal mesh on every periodic case. At equal wall-clock cost the picture inverts into a map. Learning pays robustly only on the wall case whose boundary-condition type it never saw (10.8%). Its periodic gains flip sign with the evaluation draw (+10% on one held-out case, -12% on the hardest). The skeleton is the only method whose iso-cost gain never changes sign, at a measured overhead of 1.74x per step. The guaranteed variant completes 36 of 36 rollouts, Mach extrapolation and unseen wall included, with zero negativity events. We fix the guaranteed scheme's one remaining out-of-distribution weakness, Mach extrapolation, at inference time: with scale-invariant network inputs, a specific-entropy floor, and no retraining, the corrected arm overtakes the unconstrained arm on one Mach case, cuts its deficit on the other by a third, passes the skeleton on the unseen wall, and keeps the guarantee. A spatial gate closes the loop: activating the heads only near the walls beats both the skeleton and the corrected arm, and transfers unchanged to a second wall geometry.

An optimal control approach for neural network architecture adaptation with a posteriori error estimation

This work presents a novel approach for adapting neural network architecture along the depth based on a posteriori error estimation. By formulating neural network training as a continuous-time optimal control problem, we derive rigorous error estimates that quantify how approximation error distributes across network layers. This error decomposition enables a principled depth adaptation strategy: new layers are inserted at locations of maximum estimated error, allowing the network to efficiently capture complex, nonlinear variations in the underlying problem. Our framework introduces a novel network architecture that treats weights and biases as piecewise linear functions varying across layers, with the error estimator bounding the discrepancy between this discrete representation and the true continuous optimal control solution. The approach leverages dual weighted residual methodology from finite element analysis to derive computable upper bounds on the functional error. A key theoretical contribution is the derivation of explicit error bounds that decompose the total approximation error into interval-wise contributions, providing a rigorous basis for targeted architecture refinement. We demonstrate the effectiveness of our method on scientific datasets, including learning the observable-to-parameter map for the Navier-Stokes equation. Numerical results reveal that our approach consistently outperforms existing architecture adaptation methods in terms of generalization performance.

Physics-Audited Agentic Discovery in Scientific Machine Learning

In agentic scientific machine learning (SciML), large language model (LLM) agents can discover surrogate models and select one by an automated score, typically an error metric. A low error, however, does not establish that the predicted fields satisfy the physics that matter for mechanics, such as boundary conditions, superposition, stiffness scaling, or causality. We introduce Physics-Audited Agentic SciML (PA-SciML), a verification-first workflow for agentic SciML discovery. The workflow fixes a scoring evaluator before search, derives reviewable machine-checkable physics requirements, checks each trained candidate on its outputs, and separately searches prescribed input ranges or measured load-history spans for high-violation cases without reference solution fields. A surrogate is reported as verified only under the stated checks. When enabled, the workflow also adds advisory numerical probes before training and tests one modeling change at a time to record which isolated edits are associated with score gains before reuse. In the reported computational-solid-mechanics numerical examples, the static elasticity run selects a surrogate with lower validation error than the error-only baseline while both selected models pass the common linear-elastic checks. In the transient elastodynamics run, an error-only baseline with similar mean error fails a stricter causality check by responding to future parts of the loading history, while the selected surrogate passes the stated checks. The main distinction is per-candidate physics evidence on predicted fields, not a richer aggregate score.

LiNO: Lifting based multiresolution neural operator

Recently, neural operators have shown promising outcomes for learning solution operators of differential equations directly from data. This framework learns a functional mapping from the parameter field to the solution field, enabling the prediction of an entire class of solutions rather than a specific instance. However, existing operators often struggle to capture both global dynamics and fine-scale structure simultaneously. To design an effective operator capable of representing multiscale features, a hierarchical multiscale decomposition framework is required. In this study, we develop the Lifting Neural Operator (LiNO), a multiresolution operator built on the second-generation wavelet lifting scheme. LiNO learns a multiresolution decomposition directly from data by parameterizing the lifting transform. This lifting transformation is adaptive to the underlying solution function and exactly invertible by construction, enabling information-preserving multiscale operator learning. In the lifted multiresolution space, the operator evolves coarse and directional detail coefficients separately, resulting in scale-aware modeling of the underlying physics. We evaluate LiNO on several benchmarks, including Darcy flow, the Poisson equation, the Allen-Cahn equation, the compressible Navier-Stokes equation, and the Gray-Scott reaction-diffusion system. Together, these benchmarks cover a wide range of physical behaviors, including multiscale phenomena, transport-dominated dynamics, and chaotic systems. LiNO demonstrates strong performance on these challenging benchmarks compared with state-of-the-art neural operators. These results suggest that adaptive multiresolution operators provide a promising direction for scientific machine learning.

Coding-agents can replicate scientific machine learning papers

Scientific machine learning papers typically make computational claims, e.g., that the relative mean square error is less than 5% or that the 95% predictive credible interval covers the test data. A coding agent can be prompted to replicate those claims from paper materials alone, but the prompt does not by itself reliably preserve progress or check whether generated evidence supports the paper's claims. We introduce Paper-replication, a workflow that makes each selected paper claim a target with recorded evidence, and implement it as a coding-agent skill. The workflow makes the agent record those targets, reconstruct the paper's method, run computational experiments, link generated outputs to provenance and comparisons with the paper's claims, record where matched evidence appears in the replication report, and pass validation checks before completion. We evaluate Paper-replication on twelve independent runs across four scientific machine learning papers. All twelve workspaces pass the completion gate, and all 158 recorded targets are matched with report coverage. Even in this completed workspace state, repeated runs differ in how papers are divided into targets, in numerical fidelity to the source papers, in elapsed replication time, in the number of intermediate executions replaced before final evidence is accepted, and in the rules used to accept evidence. Paper-replication makes completion depend on workspace evidence and validation checks rather than on the agent's final message.

Joint discovery of governing partial differential equations from multi-source datasets by competitive optimization

Discovering governing equations directly from observational data is a key step towards interpretable scientific machine learning. Current data-driven approaches typically operate on a single dataset, inherently limiting their performance when faced with restricted observations. In practice, multiple datasets are often available for the same physical system, distinguished only by distinct initial conditions or boundary configurations. Here, we present a competitive optimization framework designed to discover shared partial differential equations (PDEs) from multi-source datasets, termed MCO-PDE. The framework first trains independent neural surrogates for each data source, and then employs a soft-competitive weighting mechanism to dynamically assess dataset credibility and aggregate a consensus global coefficient. Integrated with a genetic algorithm for structural search, this approach simultaneously identifies the functional forms and parameters of the governing laws. We demonstrate that fusing as few as 50 observations per dataset across seven cases recovers canonical equations with high accuracy. The framework inherently handles two- and three-dimensional domains characterized by irregular boundaries and heterogeneous coefficients, and successfully extracts physically meaningful laws from real-world wave-tank experiments. Overall, this work establishes a promising route for automated scientific discovery via heterogeneous data fusion.

Recovering Governing Equations from Solution Data: Identifiability Bounds for Linear and Nonlinear ODEs

Learning governing equations from observed solution data is a fundamental challenge in scientific machine learning \cite{bruntonDiscoveringGoverningEquations2016,kovachkiNeuralOperatorLearning2023,longPDENetLearningPDEs2018,rudyDatadrivenDiscoveryPartial2017,raonicConvolutionalNeuralOperators2023}, yet the theoretical conditions under which a ground-truth ODE can be uniquely and stably identified from multiple solution observations remain largely undeveloped, and no quantitative analysis of the sample complexity of such learning tasks exists in the literature. To address this gap, we introduce the Hausdorff distance on solution sets as the natural metric for comparing differential equations, since it captures the worst-case separation between two equations over all admissible initial conditions and thus encodes the minimax structure of the identification problem. We establish identifiability bounds for governing ODEs across a wide class of structure equations--ranging from linear ODEs to nonlinear classes with Lipschitz (Hölder)-continuous vector fields--characterizing precisely when two distinct equations can be distinguished from solution data. Using this metric, we derive metric entropy estimates for the relevant ODE classes and analyze sample complexity bounds, quantifying how many solution observations are needed to reliably recover the governing equation.

A Zeroth-Order Deep Learning Method for Fully Nonlinear Parabolic Partial Differential Equations with Unknown Coefficients

High-dimensional partial differential equations (PDEs) with unknown coefficients arise widely in scientific machine learning, including continuous-time reinforcement learning, yet solving them efficiently in a data-driven way remains challenging. Existing deep learning solvers often rely on repeated automatic differentiation to evaluate differential operators, which can cause instability and amplify derivative errors in high dimensions, while probabilistic methods based on stochastic representations require explicit knowledge of the data-generating dynamics and therefore do not apply to black-box environments. We introduce two types of simulators as data-generating mechanisms, and take a ``representing-then-learning" approach that learns the solutions and their derivatives under settings where the underlying PDE operators are accessible only through simulations and pointwise evaluations. Our representation of derivatives relies on the zeroth-order derivative (ZOD) estimators derived from perturbed Monte Carlo trajectories. This fully model-free approach generates targets for the gradient and Hessian networks using only function evaluations. We provide a statistical learning analysis of the proposed approach, including a bias--variance tradeoff for ZODs. Assuming a standard contraction property of the underlying operator, we establish a non-asymptotic error bound that decomposes the total error into discretization error, approximation error, statistical error, and ZOD bias. Crucially, we derive the sample complexity of the learned representations in (weighted) Sobolev space, characterizing the error up to second-order derivatives. Numerical experiments illustrate the competitive performance of the method in moderate and high dimensions.

Learning universal approximations for partial differential equations with Physics-Informed Broad Learning System

Partial differential equations (PDEs) play a central role in modeling complex physical, biological, and engineering systems. While traditional numerical solvers are robust, they often incur prohibitive computational costs due to mesh dependencies, whereas recent Physics-Informed Neural Networks (PINNs) offer a mesh-free alternative but frequently suffer from slow convergence and optimization instability. To bridge this gap, this article proposes the Physics-Informed Broad Learning System (PIBLS), a novel backpropagation-free framework that reformulates PDE solving as a direct least-squares optimization. We improved an algorithm within this framework to handle nonlinear PDEs efficiently and provide a rigorous mathematical proof establishing the universal approximation property of PIBLS for these equations. Experiments on linear and nonlinear PDEs demonstrate that PIBLS is one to three orders of magnitude faster than conventional PINNs while achieving significantly higher solution accuracy. This framework provides a computationally efficient paradigm for scientific machine learning, offering a practical, high-speed alternative for real-time simulation and design optimization tasks.

Advances in Scientific Machine Learning for Coupled Fluid Flow and Transport

This chapter reviews recent advances in Scientific Machine Learning (SciML) for modeling coupled fluid flow and transport phenomena governed by the incompressible Navier-Stokes and scalar transport equations. Such systems, found in applications like turbidity currents and thermal convection, feature strong nonlinear coupling and multiscale behavior that make high-fidelity simulations computationally expensive. To address this, the chapter surveys state-of-the-art SciML methods for building efficient surrogate models, including linear reduced-order techniques based on Singular Value Decomposition (such as Dynamic Mode Decomposition) and nonlinear neural network approaches like Physics-Informed Neural Networks (PINNs) and $β$-Variational Autoencoders ($β$-VAEs). It first covers the authors' work combining these models with High Performance Computing strategies, including Adaptive Mesh Refinement/Coarsening (AMR/C) and scientific floating-point data compression. It then presents two new contributions: surrogate modeling of turbidity currents via PINNs, and the extraction of disentangled nonlinear modes from thermal flows using $β$-VAEs. Governing equations and representative benchmarks, including lock-exchange flows and Rayleigh-Bénard convection, illustrate these methodologies. The chapter is intentionally long, covering both the mathematical and physical foundations of coupled fluid flow and the computational aspects of state-of-the-art modeling. Overall, it demonstrates how SciML enables fast, accurate approximations of complex coupled systems within the specific data regimes and modeling assumptions considered, while substantially reducing computational cost relative to full-order simulations. Broader capabilities such as real-time prediction and uncertainty quantification remain active research directions whose feasibility depends strongly on the problem at hand.

SciML in the Wild: A Diagnostic Study of When Structural Priors Help and When They Hurt

Scientific Machine Learning (SciML) methods such as Neural Ordinary Differential Equations (NODEs), Physics-Informed Neural Networks (PINNs), and Universal Differential Equations (UDEs) are most effective when structural priors reflect reliable governing dynamics. We ask what happens when this assumption is violated. Using macroeconomic forecasting as a stress-test domain, we evaluate five model families, ARIMA, LSTM, NODE, PINN, and UDE, across 23 countries using sparse annual data, multiple temporal splits, and five random seeds. Our results show that none of the evaluated models achieve consistently strong forecasting performance, highlighting the difficulty of low-frequency macroeconomic prediction. However, a clear relative hierarchy emerges: less-constrained models, particularly ARIMA and NODE, consistently outperform more-constrained heuristic-prior models such as PINN and UDE. Rather than treating this as a rejection of SciML, we interpret it as a diagnostic result: structural priors can act as misregularizers when they do not match the data-generating process. We identify failure modes including prior misalignment, regime shifts, structural breaks, and optimization instability, and argue that SciML practitioners should test whether structure helps before assuming that more structure is beneficial.

A Hybrid GNN-FEM Framework for Phase-Field Fracture Simulation. Physics-Preserving Hybridization for Generalizable Surrogate Modeling

Scientific machine learning (SciML) has emerged as a promising approach for accelerating simulations of complex physical systems, yet achieving physically consistent and generalizable predictions for nonlinear, history-dependent problems remains a central challenge. In this study, we propose a hybrid GNN--FEM framework for efficient and generalizable phase-field fracture modeling. While phase-field approaches provide a robust variational framework for simulating complex crack evolution, their high computational cost limits practical applications because they require solving coupled, nonlinear, and history-dependent systems within an incremental finite element procedure. To address this challenge, a graph neural network surrogate is integrated into the conventional staggered scheme, replacing the phase-field update at each load increment while retaining the FEM-based displacement solver to enforce mechanical equilibrium and boundary conditions. By preserving the incremental solution structure, the framework remains consistent with history-dependent fracture evolution without requiring the surrogate to approximate the full solution trajectory. This selective surrogate strategy emphasizes the identification of a physically meaningful and incrementally structured learning target, rather than relying on brute-force data generation to learn the full fracture process. The proposed framework achieves strong generalization across varying geometries, loading conditions, material properties, and discretizations through dimensionless feature design, a graph-based formulation on mesh-based domains, and a physics-informed loss derived from the governing phase-field equation. Numerical experiments demonstrate that the hybrid approach reduces computational cost while maintaining accuracy compared with conventional FEM, and exhibits robust predictive performance across diverse problem settings.

From inverse problems to neural operators: prediction, mechanism, and generalization of data-driven models

Scientists have historically relied on mathematical models based on differential equations to relate system inputs -- forces, fluxes, or heat sources -- to outputs, such as displacement, velocity, concentration, and temperature. These models rely on deep domain knowledge to determine the form of the governing differential equation, which is then calibrated with data by solving an inverse problem. In recent years, the field of Scientific Machine Learning has introduced a variety of alternative modeling strategies for physical systems. A method called Sparse Identification of Nonlinear Dynamics learns the governing equation as a sparse linear combination of terms in a user-defined library. Neural Ordinary Differential Equations construct the governing equation by taking in the state and its derivatives at the input layer of a neural network. Entirely foregoing the modeling framework of differential equations, neural operators directly learn a non-linear mapping between the system inputs and outputs. From inverse problems to neural operators, all of these modeling strategies can be conceptualized as data-driven machinery to predict a system's response over a range of inputs. It is then natural to wonder how exactly these various strategies relate to each other, and whether they can be neatly taxonomized. Drawing from the philosophical literature on scientific models, we argue that many model types have a common structure, differing only in the assumed model class of the input-output relation they define. Connecting to philosophical ideas on mechanism, and arguing that data from physical systems arises from solutions to parsimonious differential equations, we propose that only certain models are capable of mechanism discovery, and thus generalization. Our analysis is intended to unite apparently disparate modeling strategies and provide insight into their appropriate use cases.

Instrumented data for causal scientific machine learning

Scientific machine learning is limited less by model size than by the data it is trained on. Observational data records what happened but not why; template synthetic data has a known generating process but only for the simulator's template, not the case a user faces. We argue a third option is now operationally feasible: instrumented data, in which every datum carries the mechanistic model that produced it, an explicit uncertainty over that model, and an executable family of counterfactuals. Verification-and-validation (V&V) instrumented image-to-simulation pipelines are one realisation: a sensor observation becomes a fully specified, solver-backed simulation with explicit, editable parameters and a propagated aleatoric/epistemic uncertainty. The substrate is case-specific, mechanistically supervised, and supports causal interventions through Pearl's do-operator. Near-term consequences for validation, auditing, and surrogate training span computational biology, climate, materials, fluid mechanics, and medical imaging; a longer-term, falsifiable implication concerns foundation models for scientific reasoning.

Architecture Shapes Transfer Specificity in Implicit Neural Representations

Transfer in coordinate networks is often measured by warm-start gain, but whether that gain reflects source-specific structure or generic weight reuse is less clear. We study this question across three implicit neural representation (INR) families, SIREN, ReLU MLPs, and Fourier-feature MLPs, using controlled analytic tests, a 2D lid-driven-cavity Navier--Stokes benchmark, and 1D PDE reference-solution suites for heat, viscous Burgers, and focusing cubic NLS. The analytic tests use independent-seed random controls, while the PDE benchmarks use alternate same-family source controls and auxiliary ablations. Across settings, transfer magnitude and transfer specificity separate clearly. In a 10-seed controlled 1D geometric test, Fourier Features show the largest structured transfer ($33.1\times$), followed by SIREN ($23.0\times$) and ReLU ($10.7\times$), but ReLU is far more selective: random-control transfer is $0.41\times$ for ReLU versus $14.24\times$ for SIREN. On a controlled two-parameter 1D family, the ranking changes: ReLU gives the clearest structured-versus-control separation at default settings, whereas Fourier Features improve only after bandwidth retuning. In Navier--Stokes and the broader 1D PDE suite, no single architecture dominates every equation, yet the same pattern remains: SIREN often reuses weights broadly, whereas ReLU and, in some equations, Fourier Features are more source-selective. Static diagnostics remain weak, and the heuristic scaling law $A_{\text{transfer}} \propto 1/Δt^2$ is rejected in the implemented 1D audit. These results position transfer specificity as a useful diagnostic for coordinate networks and suggest that architecture selection in scientific machine learning should be evaluated under explicit control conditions, not by transfer magnitude alone.

The Neural Compiler: Program-to-Network Translation for Hybrid Scientific Machine Learning

Scientific machine learning often requires combining known physics with unknown parameters or correction terms learned from data. Existing approaches either ignore known structure, encode it as a soft penalty, or require hand-written PyTorch code for each equation. We present The Neural Compiler, a system that translates programs written in a first-order Scheme-like expression language into frozen, differentiable PyTorch modules. These modules match the source program to floating-point precision and provide gradients through autograd. In hybrid models, the compiled module encodes known physics exactly while learned components model the unknown remainder. We evaluate the compiler across six experiment domains: Feynman physics equations, Lotka-Volterra dynamics, a damped pendulum, a one-dimensional heat equation, three-dimensional vector mechanics, and compositional generalization. Compiled modules match hand-coded PyTorch implementations numerically for single equations, showing no accuracy loss from compilation. With only 1 to 4 trainable parameters, compiled models recover physical constants to less than 1 percent error in most cases, while standard PINN baselines with more than 8500 parameters show 7 to 93 percent error. Compiled modules also compose with zero error, while neural approximations can accumulate large errors in deep composition chains. The main value of the compiler is not improved accuracy over hand-coded equations, but systematic composability: it generates correct, differentiable modules from symbolic specifications without rewriting each equation by hand. The system supports 51 primitive operations, including vector and matrix algebra, enabling PDE discretizations and hybrid scientific models. This string-in, module-out interface also provides a natural target for large language models that translate scientific descriptions into executable differentiable modules.

KANs need curvature: penalties for compositional smoothness

Kolmogorov-Arnold networks (KANs) offer a potent combination of accuracy and interpretability, thanks to their compositions of learnable univariate activation functions. However, the activations of well-fitting KANs tend to exhibit pathologically high-curvature oscillations, making them difficult to interpret, and standard regularization penalties do not prevent this. Here we derive a basis-agnostic curvature penalty and show that penalized models can maintain accuracy while achieving substantially smoother activations. Accounting for how function composition shapes curvature, we prove an upper bound on the full model's curvature relative to the curvature penalty, and use this to motivate richer forms of penalties. Scientific machine learning is increasingly bottlenecked by the trade-off between accuracy and interpretability. Results such as ours that improve interpretability without sacrificing accuracy will further strengthen KANs as a practical tool for both prediction and insight.