Surrogate Models

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.

Accurate power estimation is important for understanding and optimizing CPU power behavior, yet practical workflows often rely on simulation-derived information or post-silicon analysis. In this work, we present BigPower, a hierarchical source-level surrogate model for fine-grained module-level power estimation during CPU design. BigPower leverages large language model-based representations together with architectural hierarchy, module connectivity, configuration parameters, and workload context to estimate module-level power consumption directly from source-level design information, without requiring additional simulation during inference. Experimental results in the open-source XiangShan processor family demonstrate practical fine-grained power estimation across diverse configurations and workloads, offering an efficient alternative to conventional simulation-based workflows.

Traditional wildfire models rely on rigid, low-dimensional parameters and static fuel maps, frequently underpredicting fire spread. To address this weakness, we introduce a hybrid deep-learning parameterized Probabilistic Cellular Automata (CA) framework implemented in JAX. Our approach employs a Multi-Scale Convolutional Neural Network to dynamically generate spatially varying parameters that govern fire-spread probability, wind alignment, and slope influence. This hybrid design captures complex, nonlinear environmental interactions while preserving the physical interpretability of the underlying three-state CA. The JAX implementation enables hardware acceleration and gradient-based parameter calibration. Evaluated on six large-scale wildfires in the western United States, the model maintains IoU > 0.6 over 72-hour forecast horizons after a 10-day data assimilation window during which the model is fitted incrementally to observed perimeters; the resulting forecast is a conditional projection of fire growth under the suppression regime already ncoded in those observations.

Data assimilation (DA) in subsurface flow entails calibrating model parameters to match observed data, typically at wells, while preserving geological realism. Latent diffusion models (LDMs) provide efficient mappings from high-dimensional geological model space to a low-dimensional latent variable, reducing the dimensionality of the inverse problem while maintaining plausibility in posterior geomodels. However, the high nonlinearity in the LDM mapping may degrade the performance of Kalman-gain-based ensemble updates. We present a systematic comparison of DA algorithms applied to large-scale 3D channelized geomodels with hierarchical geological uncertainty. We compare model-space and latent-space DA using the ensemble smoother with multiple data assimilation (ESMDA), and demonstrate a key trade-off: model-space updates achieve significant uncertainty reduction but produce geologically unrealistic posterior models, while latent-space updates preserve realism but exhibit limited uncertainty reduction. Motivated by this, we explore rigorous Markov chain Monte Carlo (MCMC) and Sequential Monte Carlo (SMC) algorithms in the 3D-LDM latent space. To accommodate their high computational demands, we develop a fast surrogate flow model that approximates well-rate responses. MCMC and SMC are evaluated against ESMDA across three synthetic test cases, with DA performed in the LDM latent space. All models maintain geological realism due to the LDM parameterization. MCMC and SMC are consistent with one another and achieve lower data mismatch and more uncertainty reduction than latent-space ESMDA. Our overall results demonstrate that ensemble Kalman methods may provide overestimated posterior uncertainty with highly nonlinear parameterizations, while rigorous Monte Carlo sampling, enabled by fast surrogate models, can provide a more reliable alternative.

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

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

Physics-informed and data-driven surrogates are increasingly used to approximate mechanics-governed flow fields, but the target quantities assigned to such models are not always identifiable from the input variables available at prediction time. We introduce an input-schema identifiability certificate for computational surrogates. Starting from a reduced physical model, the certificate decomposes a target field into components that are measurable from geometry, components that require boundary-condition information, and components identifiable only up to a symmetry quotient. This yields a pre-training audit: it predicts which oracle-channel interventions should reduce error, which should fail, and which ambiguity cannot be removed by changing the architecture, loss, optimizer, or sample size. We instantiate the framework for incompressible tubular flow using a Cosserat-rod reduction, where lumen velocity separates into a mesh-measurable tangent direction, a boundary-condition-dependent magnitude, and a signed-orientation ambiguity. Controlled experiments on patient-specific aortic CFD geometries, analytic Womersley flows, and an advection-diffusion transfer problem confirm the predicted pattern: supplying signed direction collapses angular error to the oracle regime, whereas supplying magnitude without orientation leaves the predicted sign ambiguity and yields 16-33 percent per-node sign flips. The results provide a mechanics-based diagnostic for deciding whether a surrogate modelling task is physically identifiable before training, and expose failure modes that aggregate error metrics can hide.

Finite element analysis (FEA) is essential for structural design but remains computationally expensive, particularly when evaluating multiple design iterations or load scenarios. Machine learning surrogate models offer a promising alternative, yet most approaches struggle with a critical limitation: generalizing across varying geometries. This work presents a mesh graph network (MGN) for predicting von Mises stress fields in 2D structural components with arbitrary hole geometries. Unlike traditional machine learning approaches that use absolute node coordinates as features, the proposed model builds on existing MGN frameworks that encode node types (e.g., fixed boundary, free surface, hole edge), relative edge features (distance between neighbors), and global features (applied load). This architecture is inherently translation- and rotation-invariant, enabling generalization to unseen geometries without retraining. The MGN was trained on 11 plate geometries under 20 load conditions and evaluated on 7 unseen geometries and 3 unseen loads. In the most favorable case, the model achieves $R^2 \geq 0.97$ on an unseen geometry and unseen load, compared to $R^2 \approx 0.01$--$0.86$ for conventional models (Random Forest, Gradient Boosting , K-Nearest Neighbors) trained on identical data. However, even in less favorable cases, the MGN model still outperforms conventional models. This work extends the mesh-based simulation framework of Pfaff et al. (arXiv:2010.03409) to structural mechanics, demonstrating that graph neural networks can serve as efficient surrogates for finite element analysis across varying geometries.

The heterogeneity of client data and systems makes it difficult to achieve satisfactory convergence speed and robustness in federated learning with random client selection. To address this issue, this paper proposes a surrogate-assisted client evolutionary selection framework for federated learning. In this framework, some typical client selection strategies are first used to generate candidate sets, and a metric function that integrates model performance, communication latency, and energy consumption is developed to formulate the client selection problem as a combinatorial optimization one. Subsequently, a surrogate model is constructed using the candidate selections and metric to efficiently approximate the performance of selected client subsets. An evolutionary algorithm is employed to search the combinatorial space of client selections, guided by the surrogate model to accelerate convergence. Experiments on MNIST, CIFAR10, CINIC10, and TinyImageNet demonstrate that the proposed algorithm achieves faster convergence, lower energy consumption, and improved robustness compared to existing methods.

This article presents a cross-dataset evaluation of learned native-cell surrogate models for solver-consistent water-surface elevation (WSE) prediction in HEC-RAS 2D. To avoid raster remapping error and information-access confounding, surrogates are evaluated directly on the original nonuniform computational cells under an explicit policy that separates static project inputs, current hydraulic state, project-input forcing, calibration-derived quantities, and future solver-output targets. We introduce the Learned Response-Field Inertia Operator (LRFIO), a no-forcing, increment-based learned surrogate that calibrates an inertial response operator from solved HEC-RAS trajectories and deploys the retained operator through closed-form native-cell rollout. LRFIO evaluates a base-case-first response hierarchy consisting of persistence, global calibrated inertia, and segmented response-field inertia. Segmentation, residual correction, and neuralized inertia are treated as learnable modeling choices, with added complexity retained only when validation evidence justifies its cost. Evaluated across four diverse HEC-RAS 2D benchmarks, LRFIO retains different response structures for different domains, demonstrating adaptive learned complexity. The selector audit shows controlled complexity with a maximum validation regret of 4.30%. During deployment, retained rollout times range from 0.003 s to 0.242 s, and the Beaver Bayou measured-solve comparison gives an estimated 2.75 x 10^4 horizon-normalized speedup over HEC-RAS. These results indicate that the current native-cell increment is a strong solver-conditioned predictive scaffold and that added response-field, neural, or spatial complexity should be retained only when empirically justified.

Optimizing urban layouts for climate adaptation requires balancing building density with cold-air ventilation. Because physics-based climate simulations are computationally expensive, planners typically evaluate fewer than ten manual designs. \gls{qd} algorithms offer a way to systematically illuminate the design space, but they require surrogate models to be practical. In this paper, we replace a slow, regulatory physics simulator with a spatial deep-learning surrogate (U-Net) inside an offline MAP-Elites loop. We systematically compare this spatial approach with a traditional \gls{gp} surrogate across different training-data strategies (quasi-random Sobol sampling vs.\ active \gls{qd} bootstrapping). Our results reveal that scalar \gls{gp} surrogates fail catastrophically when trained on random samples, requiring expensive, actively generated \gls{qd} archives to generalize. In contrast, the spatial inductive bias of the U-Net allows it to learn the underlying physics mapping robustly ($R^2 = 0.996$), completely independent of the training data source. This allows offline \gls{qd} optimization to achieve highly accurate fitness rankings ($ρ= 0.994$) using only a one-time batch of random training samples. The resulting pipeline, deployed in the open-source OpenSKIZZE tool, generates thousands of diverse, climate-evaluated building layouts in under ten minutes.

The validation of advanced nuclear reactor designs and fuel concepts requires critical experiments with high neutronic similarity to the target technology. Neutronic similarity is quantified by the correlation coefficient $c_k$, which captures the shared bias in $k_\text{eff}$ induced by uncertainties in nuclear data. Generally, a $c_k\geq0.9$ is needed for an experiment to be sufficiently similar to a target technology. This work presents a methodology for the inverse design of critical experiments. Deep neural network surrogate modeling and nonparametric gradient optimization are used to generate experiment geometries that maximize $c_k$. A deep neural network is trained on OpenMC-calculated sensitivity vectors for grid-based critical experiment geometries. The model architecture combines a U-Net convolutional encoder-decoder with a novel multigroup attention pooling layer, introduced to capture the differing spatial dependencies of sensitivities. Multigroup attention pooling is shown to achieve better performance than traditional pooling, as well as interpretable internal behavior. The differentiability of the surrogate enables gradient-based optimization of the full combinatorial design space, allowing $c_k$ to be maximized by directly changing the material assignment of each position in the geometry grid. The method is applied to the validation of the TN-Americas TN-LC transportation cask with HALEU fuel, for which existing critical experiment coverage is limited. The optimization procedure is shown to produce experiment geometries achieving $c_k$ scores of 0.97757, 0.81324, and 0.93276 for three configurations of interest. This approach demonstrates the potential of deep learning and gradient optimization to accelerate the development of advanced nuclear technology.

Surrogate models for topology optimization (TO) exhibit highly variable out-of-distribution (OOD) generalization under distribution shifts such as changing loads or boundary conditions, yet the source of this variability remains unclear. We hypothesize that OOD performance is governed by how much information the conditioning signal preserves about the adjoint sensitivity (reduced gradient) that drives classical TO. Modeling the TO pipeline as a causal Markov chain, the Data Processing Inequality establishes that, under this abstraction, the sensitivity field is an information-theoretically optimal conditioning signal for topology prediction. However, computing exact adjoint sensitivities can be expensive or unavailable in practice; we observe that certain physical fields can approximate sensitivities through monotone transformations. To formalize this, we introduce \textbf{pseudo-sensitivities} to characterize which fields enable generalization versus those that are information-poor. We then show that a sensitivity-conditioned Bernoulli flow-matching generator empirically confirms these predictions: conditioning on sensitivities yields state-of-the-art OOD performance, while increasingly distant physical fields degrade toward raw parameter conditioning. Results hold across structural TO benchmarks under load shifts and our new CFD-TO dataset under boundary-condition shifts such as multi-outlet configurations. Code and datasets are available at https://tum-pbs.github.io/topotransformer/ .

Data-driven surrogate models are an alternative to numerical homogenization of heterogeneous materials. In this contribution, a supervised learning approach is presented for predicting effective Lamé parameters of hyperelastic composites from low-dimensional microstructural descriptors. The data set is based on previously published numerical homogenization results for ensembles of two-phase stochastic microstructures generated by planar Boolean models, covering variations of inclusion shape, phase contrast, and area fraction; see Brändel, Brands, Maike, Rheinbach, Schröder, Schwarz and Stoyan (2022). A neural network is trained on combinations of scalar and curve-valued statistical descriptors, including the area fraction, a derived scalar shape descriptor $τ$, the two-point correlation function $S_2(r)$, and the lineal-path function $\ell(z)$. Additional data representing limiting cases of the parameter space are incorporated to stabilize training and improve extrapolation behavior. The surrogate is evaluated by leave-one-grain-type-out cross-validation in order to assess generalization to unseen grain geometries. Numerical results demonstrate that additional descriptors can reduce relative errors. A predictor trained with $τ$ and $S_2(r)$ provides a compact representation with good quantitative accuracy and regular dense response behavior. Adding the lineal-path function $\ell(z)$ further reduces the error at the available data points, indicating that it is a promising additional descriptor; however, dense post-training response evaluations show that improved pointwise accuracy does not automatically guarantee physically admissible behavior between sampled parameter values. This motivates future work on physically constrained surrogate models, loss formulations, bounded output parametrizations, and a more systematic representation of curve-valued geometric descriptors.

Neural operators provide fast surrogate models for PDE simulations, but standard architectures often treat geometry and discretization as secondary to field data. Physical states are usually represented as grid-channel stacks, even when different quantities naturally belong on vertices, edges, faces, cells, boundaries, or interfaces and must satisfy compatibility constraints. We propose Cellular Sheaf Neural Operators, a discretization-aware framework for structure-preserving neural PDE surrogates. The method represents PDE states on oriented cell complexes, couples local feature spaces through learned restriction maps, and uses incidence/Hodge-informed message passing to follow computational geometry. Learned update heads pass through coboundary or flux maps, allowing selected constraints to arise from cell-complex structure rather than only from loss penalties. For magnetohydrodynamics, this yields face-based magnetic-flux updates driven by edge electromotive fields and finite-volume-style fluid updates driven by learned face fluxes and cell sources. On turbulent MHD and fusion-equilibrium surrogate tasks, the method improves structure-sensitive diagnostics, including rollout behavior, divergence control, spectral error, and equilibrium-regression accuracy. These results indicate that cellular-sheaf structure is a useful inductive bias for neural PDE surrogates in constrained multiphysics systems.

The treatment of ischemic stroke using mechanical thrombectomy involves difficult decisions under intense time constraints. Numerical physics simulations can in theory inform operators to make better decisions regarding treatment approaches and device selection, but are too slow to do so in practice. In this thesis, we investigate if current machine learning based surrogates can accurately emulate these simulations in a step-by-step manner while making them significantly faster. To do this we train three surrogate models on two simulations that involve a simplified aspiration procedure, with varying levels of geometric complexity. Our results show that two of our models accurately predict singular simulation steps and provide substantial speedups, especially when combined with specific data augmentations. However, the models showed a lack of stability when emulating simulations with complex geometries over longer time periods. Overall, this work provides a foundation for future studies to develop stable methods that scale to realistic numerical physics simulations of mechanical thrombectomy.

Surrogate-assisted evolutionary algorithms (SAEAs) have been widely used for expensive black-box optimization problems. However, their reliance on rigid and manually designed components limits their flexibility and generalization across tasks. Meta-black-box optimization (MetaBBO) provides a promising paradigm for adaptively configuring algorithmic components. Nevertheless, existing MetaBBO methods usually control only a single component, and few studies have investigated the unified control of multi-component optimizers such as SAEAs. Moreover, the robustness-accuracy trade-off in surrogate modeling, which is crucial for stable early-stage exploration and accurate late-stage exploitation, has rarely been explicitly considered. To address these issues, we propose AdaE-SAEA, an adaptive ensemble surrogate-assisted evolutionary algorithm for expensive multi-objective optimization. AdaE-SAEA embeds SAEA as the low-level optimizer within the MetaBBO framework and jointly controls the infill criterion and ensemble-based surrogate modeling. Specifically, bagging and boosting are designed as surrogate modeling modules to adaptively balance robustness and accuracy across different search phases, while the meta-policy simultaneously selects the infill criterion to enable adaptive sampling decisions. The meta-policy is trained through reinforcement learning with parallel sampling and centralized training, improving both training efficiency and transferability. Experiments on synthetic and real-world problems demonstrate that AdaE-SAEA outperforms state-of-the-art baselines and MetaBBO-based methods. We further verify the effectiveness of TabPFN as the base surrogate model for ensemble learning. To the best of our knowledge, this is the first work to unify the control of surrogate modeling and infill criteria in SAEAs while explicitly addressing the robustness--accuracy trade-off.

Learning-based surrogates for partial differential equations have recently matched the accuracy of classical solvers while achieving orders-of-magnitude speedups, predominantly in fluid settings and structured geometries. In contrast, robust surrogates for deformable solids remain underexplored, despite the presence of nonlinear elasticity, plasticity, and transient behavior that challenge standard architectures. We introduce a multigrid graph neural network for solid mechanics that couples an encoder-processor-decoder backbone with a physics-informed coarsening strategy. Instead of downsampling via geometric heuristics, our method scores nodes using a residual-based measure of local physical activity and preferentially retains regions of high strain or stress concentration, allocating multiscale capacity where it is most needed. This preserves long-range interactions through hierarchical message passing while improving stability over long rollouts. We evaluate on multiple datasets covering linear, nonlinear, and transient regimes, and observe consistent gains in accuracy and rollout stability compared to standard sampling baselines. Our results highlight the importance of physics-informed coarsening for scalable surrogate modeling in solid mechanics.

Real-time thermal-hydraulic simulation is essential for digital twin (DT) technology that supports the safe and efficient operation of small modular reactors (SMRs). Computational fluid dynamics (CFD) provides high-fidelity flow analysis, but its computational cost prevents direct use in DT applications. AI-based surrogate modeling has been actively investigated to address this limitation, yet neural operator--based surrogates for CFD-level transient analysis of SMR-specific geometries have not been reported. This study presents an integrated framework that combines a reduced-order model (ROM) with neural operators, applied to the helical coil steam generator (HCSG) of the System-integrated Modular Advanced Reactor (SMART). Two ROM strategies tailored to each CFD data type were compared, an MLP-based autoencoder (AE) for unstructured mesh data and a convolutional autoencoder (CAE) for structured mesh data, and each was coupled with the deep operator network (DeepONet) to construct the latent DeepONet (L-DeepONet). The Fourier neural operator (FNO) was additionally adopted for comparison. A multi-scale technique was incorporated into both frameworks to mitigate spectral bias and improve the prediction of Kármán vortex streets developing inside the HCSG. The multi-scale L-DeepONet captured the instantaneous periodic vortex dynamics in both velocity and pressure fields, while the FNO and its multi-scale variant predicted the time-averaged mean flow and provided reliable pressure drop estimates. These complementary characteristics provide a practical model-selection guideline that links each architecture to specific DT objectives based on CFD data type and the required level of flow resolution.

Coupled-cluster (CC) theory is often considered the gold standard of quantum chemistry, but its high computational cost limits routine access to accurate energies, forces and response properties. While the right-hand $T$-amplitudes determine the correlated wavefunction, many practically important observables additionally require the left-hand $Λ$-amplitudes. We introduce MōLe-$Λ$, an extension of Molecular Orbital Learning (MōLe) that predicts the full ground-state coupled-cluster singles and doubles (CCSD) response state by jointly learning right-hand amplitudes $(T_1,T_2)$ and left-hand amplitudes $(Λ_1,Λ_2)$ from localized Hartree--Fock molecular orbitals. Architecturally, MōLe-$Λ$ extends MōLe with $Λ_1$ and $Λ_2$ readouts that mirror the symmetry constraints of the $T_1$ and $T_2$ heads, while preserving the original equivariant orbital encoder, odd sign-equivariant decoding, locality and size-extensivity. The resulting model yields accurate CC-quality energies and forces, while simultaneously recovering dipoles, quadrupoles, polarizabilities, the electron density, and 2-electron observables such as the pair density. We show that MōLe-$Λ$ further extends the speed advantage of MōLe over full CCSD while substantially expanding the accessible properties, providing a route to wavefunction-level surrogate models for correlated quantum chemistry.

We develop a comprehensive mathematical and computational framework for sequential surrogate modeling of three-phase black-oil reservoir dynamics using neural operators, with particular emphasis on Fourier Neural Operators (FNO) and their physics-informed variant (PINO). The application focus is the Norne benchmark reservoir, defined on a heterogeneous $46\times112\times22$ grid ($N=113,344$ cells), with a production history spanning $T=30$ timesteps covering 3298 days. Our theoretical contributions are organized around four interlocking problems: (1) functional-analytic formulation in a product-Sobolev-space setting, including well-posedness of the implicit timestep map and sharp local Lipschitz estimates; (2) covariate shift quantification, proving that the Wasserstein-2 distance grows as $W_2 \leq \varepsilon(L^n-1)/(L-1)$, with exponential population-risk discrepancy for $L>1$; (3) physics-constrained spectral stability, showing PINO training with $λ_R \geq λ^*_R$ reduces the learned Jacobian spectral radius to $ρ_F + Cλ_R^{-1/2}$, yielding uniform-in-time rollout error $|δ_n| \leq \varepsilon/(1-ρ)$; and (4) $K$-step TBPTT gradient analysis, deriving geometric bias decay $O(ρ^K)$, optimal window $K^ = O(\log(T/σ^2))$, and Adam convergence $O(1/\sqrt{t}) + O(ρ^{K^*})$. Empirical validation confirms all theoretical predictions: autoregressive PINO surrogates sustain $R^2>0.99$ (oil), $R^2>0.90$ (gas), $R^2\approx 0.80$ (pressure), and monotonically improving $R^2$ (water) across the full 3298-day horizon, trained on eight NVIDIA B200 GPUs in under one hour. A 1000-member ensemble runs in under one minute on a single B200 GPU, giving a ${\sim}10^4\times$ wall-clock speedup over the OPM finite-volume simulator.

Neural surrogates promise large speedups over classical solvers for physical dynamics but fail silently at sharp dynamical events such as shocks, fronts, and contact. We present hybrid neural world models for physical dynamics: a recipe for training and deploying multi-horizon surrogates in physical state space, where a single network with continuous horizon conditioning is trained with direct supervision against textbook reference solvers to predict any future state at horizon T in one forward pass. Although no part of the training data, loss function, or architecture supervises discontinuity location, the trained surrogate encodes it implicitly, recoverable from its forward passes alone as a per-trajectory error map that concentrates on shocks, fronts, and contacts, and stays small elsewhere. The map is competitive with or better than standard label-free baselines including deep ensembles, learned error heads, gradient-magnitude indicators, and locally-adaptive conformal prediction, while using only a single trained network and requiring no calibration set or governing-equation knowledge. The recipe supports two operating points. Mode 1 runs the surrogate alone for maximum throughput, with same-hardware CPU speedups of 26x to 72x against textbook solvers on the PDE environments. Mode 2 uses the error map to gate a reference-solver fallback, deferring uncertain trajectories and roughly halving the surrogate's residual error at the default operating point. The recipe applies without modification across reaction-diffusion, compressible Euler, and rigid-body collision dynamics.

High-fidelity computational fluid dynamics (CFD) is widely used for thermal-fluid design, but repeated CFD solves remain expensive for design optimization, uncertainty analysis, and digital-twin workflows. Recently, our team has demonstrated that a proper orthogonal decomposition and neural-network (POD-NN) surrogate can predict two-dimensional thermal fields in an electronics-cooling cold plate with large inference speedups while preserving physically interpretable modal structure. Reproducing and extending such workflows, however, typically requires custom scripts for parameter sampling, Fluent automation, data extraction, reduced-order model construction, neural-network training, validation, and prediction. This paper introduces CFDTwin, an open-source Python package and optional desktop graphical user interface (GUI) that packages these steps into a reusable workflow for ANSYS Fluent simulations. CFDTwin allows users to define simulation inputs and output quantities, generate design-of-experiments samples, run and resume Fluent batch simulations, train POD-NN surrogate models for scalar, surface-field, and cell-zone outputs, inspect validation metrics, and evaluate trained models at new design points without re-running Fluent. The same workflow is exposed through a scriptable Python API and a GUI, supporting reproducible studies, user-facing model validation, and automated design exploration. CFDTwin extends the prior POD-NN modeling study from a case-specific research implementation to a reusable research-software platform for CFD surrogate modeling and digital-twin development.

Two-phase boiling enables heat transfer rates an order of magnitude higher than single-phase cooling, but it remains difficult to model due to the strong coupling between phase change, turbulence, and transport, as well as extreme sensitivity to fluid properties and thermodynamic conditions. Existing learning-based surrogates are either condition- or fluid-specific, limiting generalization and requiring separate models. We present NUCLEUS, a mixture-of-experts model for pool boiling that replaces collections of specialized surrogates with a single architecture. NUCLEUS combines neighborhood attention, signed distance field reinitialization for interface consistency, and expert routing that exhibits emergent specialization across distinct boiling dynamics. Trained on high-fidelity simulations of pool boiling, NUCLEUS jointly models saturated and subcooled boiling across three fluid classes (dielectrics, refrigerants, and cryogens), resolving failure modes of prior models on extreme fluids. We show that expert routing exhibits coherent spatial structure and specialization without explicit supervision. Quantitatively, NUCLEUS matches or exceeds baselines while maintaining physical consistency across heterogeneous boiling configurations. We also show zero-shot and few-shot generalization capabilities on downstream tasks such as a new fluid (Opteon 2P50 developed for immersion cooling). These results demonstrate that mixture-of-experts models are a scalable pathway toward unified surrogate modeling of boiling dynamics and lay the groundwork for broader generalization across scientific ML.

High-fidelity simulation models are widely used to analyze complex stochastic systems, but their high computational cost motivates the development of cheaper surrogate models that approximate the simulation model's input-output relationship. In parallel, reinforcement learning (RL) has emerged as a powerful framework for making online decisions in stochastic environments, with increasing attention being given to the use of simulation models as training environments for RL models. We investigate a class of surrogate models suitable for accelerating RL training in settings where the reward structure, model parameters, or system dynamics change over time and explore their interactions with simulation models and RL models. Through numerical experiments on a stochastic service system modeled via discrete-event simulation, we demonstrate that leveraging surrogate models can substantially accelerate RL training and re-training.

We introduce "Courant", a Perceiver-based encoder-processor-decoder surrogate model that has latent features exhibiting adaptive specialization and local support in the physical space, enabling functionality akin to an adaptive hp-refinement scheme, an attribute that is highly desirable in traditional numerical solvers and scientific machine learning broadly. The proposed architecture combines a shared random Fourier feature coordinate embedding, state-adapted latent queries, and a light-weight decoder. Courant is trained end-to-end with steady or transient simulation data and only a standard L_2 prediction loss in the physical space, achieving competitive accuracy on benchmarks. We demonstrate that Courant's inductive biases yield latents that are interpretable by design: they develop multiscale geometric specialization in the simulation domain and track coherent structures in the time-dependent case, acting analogously to time-evolving spatial basis functions and allowing for decoding a compact, geometry-anchored, partition-of-unity-like decomposition of the simulated field.

Despite the strong performance of deep neural networks in modern Web and language applications, they remain vulnerable to adversarial attacks, especially transferable attacks that generate adversarial examples using surrogate models without accessing the victim model. Transferable attacks in the text domain are still under-explored, with only a few studies addressing this challenging issue, often with suboptimal results due to equal treatment of submodels or inaccurate estimation of importance scores. To address these challenges, we propose a simple yet effective paradigm for transfer-based textual adversarial attack, named SEP-Attack. Specifically, we employ the Determinantal Point Process (DPP) to generate diverse surrogate ensemble weights, representing the transferability of submodels. Using these weights, we introduce a new metric to evaluate prediction confidence scores, which in turn are used to calculate word importance scores and generate adversarial candidates. Finally, we quantify the transferability score for each candidate and select the top ones as the final transferable adversarial examples. Experiments conducted on four datasets and two real-world APIs validate the efficacy of SEP-Attack, significantly outperforming state-of-the-art baselines.

Temporal surrogate models are effective for predicting chaotic dynamical systems where computational cost can be prohibitive. Several deep neural network architectures can be used for such purposes. In this work, a few commonly used architectures are compared using a common training protocol. The objective is to fairly assess the impact of model architectures for long-horizon prediction stability. Experiments are carried out for three problems, the double pendulum, the Kuramoto-Sivashinsky equations, and the Kolmogorov flow. The experiments are carried out with matching model capacity. Analysis is also carried out for a scenario where each model is individually optimized. It is observed that in both scenarios, the models exhibit categorical differences in long-horizon rollouts. For a concrete quantification, stepwise error injections and perturbation amplifications are analyzed using metrics such as local jacobian, relative one-step bias, and finite-time Lyapunov growth. Additionally, an attractor analysis is also conducted to assess how well the learned models replicate the underlying system geometry. An ablation study to isolate the impact of each component of a continuous-update architecture is also carried out. It is concluded that models that having integrator-like updates show lower bias and perturbation amplification yielding stable long-horizon rollout and more accurate predictions.

In reactor physics, neutronics can be treated with different fidelity levels, according to the needs of the user. On one hand, the precise modeling of neutrons' behaviour in reactor physics is often expensive and time-consuming due to the high computational costs to numerically solve the Boltzmann transport equation. Conversely, by adopting suitable assumptions, such as the SP$_N$, diffusion theory, and point kinetics, it is possible to generate efficiently low-fidelity data. From the perspective of surrogate models, this computational limitation translates into a scarcity of high-fidelity data and a significant amount of low-fidelity data. Given this difference in fidelity levels, it would be interesting to develop a suitable procedure to map low-fidelity models towards higher fidelity models; for instance, one could obtain the solution to a multi-group diffusion equation starting from time-series data obtained from a point kinetics model. Indeed, this work investigates this possibility by leveraging multi-fidelity information with Shallow Recurrent Decoders, a novel machine learning architecture able to map time-series observations to the full state of the reactor. This technique has been designed to use local or global measurements as input and map their temporal trajectories to the high-dimensional state; by the same logic, in principle, this architecture can also be used when the input is formed by the solution of a lumped model. This work applies this idea to a benchmark reactor geometry, mapping the point kinetics model to the diffusion solution under various input conditions, with much less computational costs.

The high cost and data scarcity in scientific exploration have motivated the use of large language models (LLMs) as knowledge-driven components in Bayesian optimization (BO). However, existing approaches typically embed LLMs directly into the sampling or surrogate modeling pipeline, without fully leveraging their significantly lower evaluation cost compared to real-world experiments. To address this limitation, we propose LLM-Accelerated Bayesian Optimization (LABO), a framework that combines LLM predictions with experimental observations within a single BO loop. LABO employs a gating criterion to dynamically balance the reliance on LLM predictions versus actual experiments. By leveraging inexpensive LLM evaluations to broadly explore the search space and reserving costly real experiments only for regions with high uncertainty, LABO achieves more sample-efficient optimization. We provide a theoretical analysis with a cumulative regret bound that formalizes this efficiency gain. Empirical results across diverse scientific tasks demonstrate that LABO consistently outperforms existing methods under identical experimental budgets. Our results suggest that LABO offers a practical and theoretically grounded approach for integrating LLMs into scientific discovery workflows.

Validating interpretable surrogate models for ensemble learners requires measuring agreement between the ensemble's internal representation and its surrogate approximation, rather than mere association. Correlation-based approaches are scale-invariant and fail to detect systematic discrepancies in co-occurrence structure. We propose a statistical framework grounded in the agreement-association distinction, centered on the normalized Loss of Interpretability (nLoI). Rooted in the Cressie-Read power divergence family with lambda equal to 2, the nLoI admits a closed-form decomposition into within-node and between-node components, providing a unique diagnostic capability to identify precisely where and why reconstruction fails. The framework incorporates four complementary measures capturing distinct structural facets of approximation quality. A unified permutation testing procedure delivers valid inference for all measures within a single resampling pass. Theoretical properties, including boundedness and symmetry, are established for each metric. Monte Carlo simulations and empirical evaluations confirm exact Type I error control and demonstrate that these measures detect reconstruction fidelity gradients invisible to correlation-based alternatives. The framework is developed and illustrated in the context of Explainable Ensemble Trees (E2Tree), and empirical evaluation on three benchmark datasets illustrates the practical utility of the framework.

This paper describes the first-ever open-source high-fidelity CFD dataset of a high-lift aircraft for the purpose of AI surrogate model development. The dataset is composed of 1800 samples, arising from 180 geometry variants and 10 angles of attack for the high-lift NASA Common Research Model (CRM) geometry, used within the AIAA High-Lift Prediction Workshop series. One of the novelties of this dataset is the use of a GPU-accelerated high-fidelity explicit, wall-modeled LES approach for each simulation, using solution-adapted grids between 300M and 500M cells. This ensures the greatest possible accuracy given known challenges in steady-state RANS approaches for these portions of the flight envelope. The entire dataset (geometries, time-averaged volume and surface variables and integral forces) are available, free of charge with a permissive open-source license (CC-BY-4.0). By making this data publicly available, we aim to accelerate the research and development of AI surrogate modeling within the aerospace industry.

Continuum robots enable dexterous manipulation in constrained environments, but require accurate and efficient models for real-time manipulation and control. Traditional physics-based models can be computationally expensive and may suffer from inaccuracies due to unmodeled effects, while current learning-based methods often generalize poorly beyond the specific robot on which they are trained. We present a formulation of surrogate modeling for tendon-driven continuum robots as an operator learning problem that maps robot design parameters and tendon actuation inputs to resulting configurations. This formulation enables a single trained model to generalize across a large class of robot designs. We develop four novel neural operator architectures--two based on Deep Operator Networks (DeepONets) and two based on Fourier Neural Operators (FNOs)--and train them on simulation data to predict robot configurations. All architectures achieve good accuracy while allowing for fast and accurate generalization across designs. Our results demonstrate that operator learning provides an effective and generalizable surrogate for continuum robot mechanics in the design space, enabling fast modeling for control, planning, and design optimization in surgical and industrial applications.

Signal integrity (SI) analysis in printed circuit board (PCB) interconnects faces increasing complexity due to diverse integrated circuit (IC) buffer technologies, varying operating conditions, and manufacturing tolerances. Existing machine learning (ML) surrogate models for predicting SI metrics such as the inner eye contour, eye-height (EH), eye-width (EW), and transient waveform features typically rely on fixed buffer parameters, requiring costly new data generation and retraining cycles for every technology shift. This paper introduces a buffer-parameterized ML surrogate modeling methodology capable of handling cross-technology variations without retraining by treating IC buffer characteristics, e.g., clock frequency, supply voltage, rise/fall times, jitter, and internal resistors and capacitors, as dynamic model inputs alongside PCB parameters. To identify the optimal surrogate architecture for this high-dimensional space, a comprehensive benchmarking study compares tree-based methods (RFR/GBM), kernel methods (SVR/KRR), Gaussian process regression (GPR), and neural networks. The framework is subsequently validated on a complex interconnect with 44 design parameters. Results show that while anisotropic GPR excels in low-data regimes, neural networks heavily outperform other models on large datasets. Finally, the practical value of the ML surrogate models is demonstrated through a cross-technology design space exploration and optimization scenario, showcasing massive computational speedups for eye mask compliance checking compared to simulation.

Flexible continuous-time survival modeling is critical for capturing complex time-varying hazard dynamics in high-dimensional data; however, training such models remains challenging due to the intractable integral required for likelihood estimation. We introduce QSurv, a scalable deep learning framework that enables nonparametric continuous-time modeling without relying on time discretization or restrictive distributional assumptions. We propose a training objective based on Gauss-Legendre numerical quadrature, which approximates the cumulative hazard with high-order accuracy while facilitating efficient end-to-end training via standard backpropagation. Furthermore, to effectively capture non-stationary hazard dynamics in complex architectures, we introduce time-conditioned low-rank adaptation, a mechanism that conditions general neural backbones on time by dynamically modulating weights via low-rank updates. We provide theoretical analysis establishing approximation error bounds for cumulative-hazard evaluation. Comprehensive experiments across synthetic benchmarks, large-scale real-world tabular datasets, and high-dimensional medical imaging tasks demonstrate that QSurv achieves competitive predictive performance with advantages in instantaneous hazard function estimation, enabling more interpretable characterization of time-varying risk patterns.

Neural network surrogate models have emerged as a promising approach to model solution fields for a wide variety of boundary value problems encountered in physical modeling. Stochastic problems represent an area of particularly high interest because of the potential to significantly reduce the repeated evaluation of expensive forward models via traditional numerical solvers when conducting parametric analysis. However, many studies found in the literature primarily focus on the ability of neural network surrogate models to represent deterministic samples or mean field solutions and largely overlook surrogate model performance at the tails of the distribution. The present study examines in detail the ability of neural network surrogate models to capture the full distribution of solution fields over the entire probability space, while emphasis is placed at the tails of the distribution. Serving as a canonical problem is the heat conduction equation with a highly stochastic source term, inducing extremely large variation in the thermal solution field. Comparisons are made between a classic feed-forward fully connected network and a Deep Operator Network architecture, using both data-driven and physics-informed loss functions. Results show that the worst-case prediction errors are an order of magnitude larger than the mean field error, highlighting the importance of the outlier samples. The large errors associated with extreme samples result from the networks having to extrapolate beyond the bounds of the training data. A method for identifying these samples is presented along with a discussion of potential approaches to account of their errors. Among the models considered, the fully connected neural network trained using a weak form residual loss performs best in handling these extrapolated inputs, achieving the highest prediction accuracy for the numerically produced datasets.

The demand for clean energy is ever increasing, with new nuclear technologies presenting a complementary solution to renewable energies. However, designing and operating these systems is exceptionally difficult, given the complexity of the physical phenomena that interact to form the system dynamics. While high-fidelity simulations help to understand the non-linear, multi-physics interactions within a reactor, they are computationally expensive and rarely suitable for real-time applications. Furthermore, model-based approaches are inherently sensitive to simplifying assumptions required to derive their governing equations and parameters, leading to inevitable discrepancies with real-world measurements. In contrast, Machine Learning (ML) methods have the potential to generate reliable surrogate models which may be able to quickly predict the system's behaviour. However, the number of data-driven methods that can potentially be used for this task is large and diverse. In a safety-critical setting such as nuclear engineering, a fair comparison of different ML methods, and a clear understanding of their advantages and limitations, is of paramount importance. To address this, we introduce a Common Task Framework (CTF) for ML in nuclear engineering, building upon previous efforts in dynamical systems and seismology. This CTF considers a curated set of datasets from different nuclear and nuclear-adjacent systems. The CTF evaluates the performance of a method on 12 established metrics, alongside a new paradigm focused on system monitoring from sparse measurements only. We illustrate the framework by benchmarking standard ML baselines against these datasets, revealing current method limitations. Our vision is to replace ad hoc comparisons with standardized evaluations on hidden test sets, raising the bar for rigour and reproducibility in scientific ML for the nuclear industry.

Recent advances in neural operators have made partial differential equation (PDE) surrogate modeling increasingly scalable and transferable through large-scale pretraining and in-context adaptation. However, after a shared operator is fine-tuned to multiple regimes within a continuous physical family, it remains unclear whether the resulting weight-space updates merely form isolated regime experts or reveal reusable physical structure. Starting from a shared family anchor, we fine-tune low- and high-regime endpoint experts and show that their updates can be separated into a family-shared adaptation and a direction aligned with the underlying physical parameter. This separation reinterprets endpoint experts as finite-difference probes of a local physical direction in weight space, explaining why static averaging can interpolate between regimes but attenuates endpoint-specific physics. Building on this perspective, we propose Calibration-Conditioned Merge (CCM), a post-hoc coordinate readout method for composing neural PDE experts along this physical direction. Given physical metadata, a calibrated coordinate mapping, or a short observed rollout prefix, CCM infers the target composition coordinate and deploys a single merged checkpoint for the remaining rollout. We evaluate CCM on the reaction--diffusion system, viscosity-parameterized two-dimensional Navier--Stokes equations, and radial dam-break dynamics. Across these benchmarks, CCM achieves its strongest gains in extrapolative regimes, reducing out-of-distribution rollout error relative to the family anchor by 54.2%, 42.8%, and 13.8%, respectively. Further experiments across FNO scales, a DPOT-style backbone, and ablations confirm that endpoint fine-tuning is not arbitrary checkpoint drift, but reveals a calibratable physical direction for training-free transfer across PDE regimes.

Nonlinear finite element crash simulations are accurate but computationally expensive, limiting their use in iterative design optimisation. Machine-learning surrogate models based on graph neural networks (GNNs) offer a faster alternative. Message-passing GNNs are widely used for mesh simulation, and their shared node and edge update functions are relatively generalisable across varying graph structures. By contrast, non-shareable edge-specific aggregation layers can capture nonlinear relationships more accurately but usually require fixed graph connectivity, which limits generalisability. This paper presents Mask-Morph Graph U-Net (MMGUNet), a practical approach to addressing the limitation of hierarchical Graph U-Net architectures that use edge-specific downsampling and upsampling layers. Fixed coarse graph connectivity is required for edge-specific layers. To retain this while improving spatial correspondence, the proposed method morphs the coarsened graph hierarchy to each input mesh using feature-aligned barycentric parameterisation before constructing cross-graph edges. It further applies node masking during supervised pretraining, followed by parameter-efficient fine-tuning in which high-parameter edge-specific layers are frozen. The proposed approach is evaluated in in-distribution, out-of-distribution, and cross-component transfer settings using mean Euclidean distance and maximum intrusion percentage error. Results show that coarse-graph morphing improves test accuracy relative to a fixed-coarse-graph baseline, while masked supervised pretraining reduces the train-test discrepancy and improves data efficiency during transfer. The proposed model also achieves lower prediction error compared with external baselines. These results demonstrate a practical route toward reusable, data-efficient mesh-based surrogate modelling for crashworthiness design exploration.

Full-vehicle crash simulations are computationally expensive, limiting their use in iterative design exploration. This work investigates learned hybrid surrogate models (MeshTransolver, MeshGeoTransolver, and MeshGeoFLARE) for predicting time-resolved structural deformation fields in an industrial lateral pole-impact benchmark. We evaluate whether neural surrogates can reproduce full-field crash kinematics with sufficient accuracy, spatial regularity, and structural plausibility for engineering interpretation. The proposed architectures combine local mesh message passing, geometry-aware global attention, and sparse contact-aware correction for autoregressive crash rollout. We compare mesh-based graph neural networks, attention-based geometric models, and hybrid architectures under a common training and hyperparameter configuration. The hybrid models capture both short-range structural interactions and long-range deformation patterns, while a sparse contact-aware variant assesses the effect of dynamic proximity interactions during rollout. On a 25-sample full-vehicle test set, the best hybrid model achieves a temporal mean root-mean-square error of 3.20 mm. While geometry-aware attention baselines are quantitatively competitive, qualitative side-view inspection shows they can introduce local spatial noise and deformation irregularities that complicate structural interpretation. In contrast, hybrid mesh-attention models provide the best balance between scalar accuracy, survival-space consistency, and physically interpretable displacement fields. These results suggest that crash surrogate assessment should combine global error metrics with downstream safety-relevant quantities and qualitative field inspection. The proposed methodology enables fast full-field predictions while preserving essential structural information for industrial crash-engineering analysis.

Fast surrogate models for expensive simulations are now essential across the sciences, yet they typically operate as black boxes. We present \texttt{GWAgent}, a large language model (LLM)-based workflow that constructs interpretable analytic surrogates directly from simulation data. Surrogate modeling is well suited to agentic workflows because candidate models can be quantitatively validated against ground-truth simulations at each iteration. As a demonstration, we build a surrogate for gravitational waveforms from eccentric binary black hole mergers. We show that providing the agent with a physics-informed domain ansatz substantially improves output model accuracy. The resulting analytic surrogate attains a median Advanced LIGO mismatch of $6.9\times10^{-4}$ together with an $\sim 8.4\times$ speedup in waveform evaluation, surpassing both symbolic regression and conventional machine learning baselines. Beyond producing an accurate model, the workflow identifies compact physical structure from the learned representation. As an astrophysical application, we use \texttt{GWAgent} to analyze the eccentricity of GW200129 and infer $e_{20\mathrm{Hz}}=0.099^{+0.063}_{-0.044}$. These results show that validation-constrained agentic workflows can produce accurate, fast, and interpretable surrogates for scientific simulations and inference.

Offline black-box optimization aims to discover novel designs with high property scores using only a static dataset, a task fundamentally challenged by the out-of-distribution (OOD) extrapolation problem. Existing approaches typically bifurcate into inverse methods, which struggle with the ill-posed nature of mapping scores to designs, and forward methods, which often lack the distributional expressivity to quantify uncertainty effectively. In this work, we propose SPADE (Support-Proximity Augmented Diffusion Estimation), a novel framework that reimagines forward surrogate modeling through the lens of conditional generative modeling. SPADE models the forward likelihood p(y|x) using a diffusion model, but with two critical enhancements to tailor it for optimization: (1) a Calibrated Diffusion Estimation module that enforces global consistency in statistical moments and pairwise rankings, and (2) a Support-Proximity Regularization mechanism that implicitly internalizes the data manifold constraint p(x) via kNN-based density estimation. Theoretically, we prove that our regularization is first-order equivalent to maximizing a Bayesian posterior with a valid design prior. Empirically, SPADE achieves state-of-the-art performance across Design-Bench tasks and an LLM data mixture optimization benchmark.

Neural operators provide fast surrogate models for time-dependent partial differential equations, but their standard autoregressive use usually assumes that the instantaneous field $u(t,\cdot)$ is a complete state. This assumption fails for delay equations, distributed-memory systems, and other non-Markovian dynamics: two trajectories may agree at time $t$ and nevertheless have different futures because their histories differ. We introduce the History-Space Fourier Neural Operator (HS-FNO), a neural operator for delay and memory-driven PDEs formulated on the lifted state $u_t(θ,x)=u(t+θ,x)$, $θ\in[-τ,0]$. The key computational step is to decompose one history-state update into a learned predictor for the newly exposed future slice and an exact shift-append transport for the portion of the history window already known from the previous state. This avoids learning deterministic history coordinates, reduces the learned output dimension, and enforces the natural discrete history update. We test HS-FNO on five benchmark families covering delayed reaction--diffusion, spatial epidemiology, nonlocal neural-field dynamics, delayed waves, and distributed-memory closures. Across ten random seeds, HS-FNO attains the lowest aggregate one-step, history-space, and rollout errors among the principal baselines. The largest gain occurs in autoregressive prediction, where aggregate rollout error decreases from $0.241$, $0.188$, and $0.185$ for current-state, lag-stack, and unconstrained history-to-history operators, respectively, to $0.094$. The same model uses fewer parameters than unconstrained history prediction. These results indicate that enforcing the discrete shift structure of history-state evolution is an effective inductive bias for non-Markovian PDE surrogate modeling.

Physics-informed neural networks (PINNs) are a simple surrogate-modelling paradigm for partial differential equations, but their standard strong-form residual formulation is ill suited to the shallow water equations (SWE). It cannot enforce local conservation, handle discontinuities, or leverage the boundary-conforming unstructured meshes used in real-world applications. We introduce ``Data-Guided FVM-PINN'', a framework that replaces the strong-form residual with a differentiable, well-balanced Roe Riemann-solver finite-volume (FVM) loss evaluated on unstructured meshes. The major finding is that physics-only FVM-PINN training often fails on realistic 2D problems: the network collapses to a trivial low-momentum state that nearly satisfies the FVM-PINN residual but bears no resemblance to the true flow. A loss-landscape diagnostic shows that the FVM-PINN loss at zero momentum is only about $7\times$ larger than at the trained solution, a shallow basin that an ordinary optimizer falls into; adding even sparse data turns this into a $310\times$ separation, breaking the degeneracy. On a 2D block-in-channel benchmark, just $200$ random velocity measurements drop the velocity-field $L_2$ error by $22\times$ versus physics-only; $50$ measurements still deliver a $7\times$ reduction. A controlled ablation isolates the contribution of the FVM-PINN loss: it reduces velocity-field $L_2$ by \sim$$23\% in the sparse-data regime and is essentially neutral when dense reference data is available. On a real-world Savannah River reach ($1306$ cells, $3600$~s simulation, five Manning zones), the framework constructs an accurate surrogate from SRH-2D anchor data, with time-window decomposition reducing error monotonically via progressive initial-condition handoff.

Physics-informed operator learning is an attractive candidate for surrogate modeling of microstructures, especially in multiscale finite-element simulations. Its practical use, however, is often limited by the high cost of loss evaluation. We address this bottleneck by combining the Equilibrium Neural Operator (EquiNO) with the QR-based discrete empirical interpolation method (Q-DEIM). EquiNO learns only the modal coefficients of reduced displacement-fluctuation and first Piola-Kirchhoff stress representations built from periodic and divergence-free bases, thereby enforcing periodicity and mechanical equilibrium by construction. Q-DEIM then identifies a small set of spatial points through a column-pivoted QR factorization of the stress basis and restricts constitutive evaluations during training to these points alone. This makes full-batch second-order optimization practical for three-dimensional representative volume elements (RVEs). Homogenized first Piola-Kirchhoff stresses are recovered directly from the offline-averaged reduced stress modes, without the need to reconstruct the full stress field at inference time. We validate the framework on two three-dimensional finite-strain hyperelastic RVEs. Q-DEIM reduces the per-step training cost by roughly three orders of magnitude relative to full-field loss evaluation, while reduced homogenization achieves speed-up factors of order $10^3$ to $10^4$ over direct full-field computations. Despite relying on only a small number of offline snapshot loading paths for basis construction, the method accurately interpolates and extrapolates both microscopic stress fields and homogenized stresses, with prediction quality improving systematically as more snapshots are added.

Fast surrogate modeling for high-dimensional physical dynamics requires more than low short-term error: useful models must roll out efficiently while preserving the statistical structure of long trajectories. Neural operators provide inexpensive autoregressive forecasts but can drift in turbulent regimes, whereas rolling diffusion and latent generative surrogates can represent stochastic transitions at the cost of multi-step denoising, noise-schedule design, or auxiliary compression models. We propose MeanFlow Long-term Invariant Spatiotemporal Consistency Autoregressive Models (MeLISA), a latent-free autoregressive generative surrogate built on pixel-space MeanFlow. MeLISA defines a blockwise stochastic transition kernel that generates each forecast block with a single model evaluation, avoiding latent encoders and iterative diffusion solvers at inference time. To stabilize long-horizon rollouts, MeLISA combines a Window-Consistency MeanFlow objective that learns conditional spatiotemporal generation from partially observed temporal windows with a Time Increment Consistency loss that constrains multi-lag finite increments and targets temporal-correlation structure. We evaluate MeLISA with compact UNet and scalable DiT backbones on two high-resolution benchmarks, extended 2D Kolmogorov flow at $256 \times 256$ and turbulent channel-flow slice at $192 \times 192$. MeLISA outperforms neural-operator baselines on short-term forecasting accuracy and long-horizon statistical metrics, including energy spectra, turbulent kinetic energy, and mixing-rate-related dynamics, while achieving inference speeds comparable to, and in some cases faster than, neural operators. Compact 3.7-5.7M-parameter variants already deliver strong parameter efficiency, and DiT variants provide a scalable path up to 150M parameters. Overall, MeLISA benefits both rollout efficiency and long-horizon statistical accuracy.

Grid-based neural networks such as convolutional autoencoders are widely used in dimension reduction-based surrogate models for computational fluid dynamics. In recent years, the use of coordinate-based approaches like conditional neural fields has emerged. Their independence of the spatial discretization is a beneficial feature for various applications in computational fluid dynamics. This paper discusses the spatio-temporal prediction of aircraft ditching loads using a conditional neural field approach. The model is evaluated using two datasets for the dynamic loads of the fuselage of a DLR-D150 aircraft, one of which relates to a single fixed spatial discretization and the other that includes data from different discretizations. When paired with a long short-term memory (LSTM) network in the latent space, the neural field-based model achieves a spatio-temporal prediction accuracy for the first data set that is close to that of grid-dependent convolutional autoencoder-based models, and with significantly less parameters. Results for the second data set demonstrate the ability of the neural field-based approach to reconstruct ditching loads accurately for heterogeneous spatial discretizations. This allows for flexible use of training datasets generated for different geometries and/or discretizations, as well as the use of the surrogate model to predict loads for different configurations.

Atmospheric correction is a critical preprocessing step in optical remote sensing, but repeated high-fidelity radiative transfer simulations remain computationally expensive for dense look-up-table generation, sensitivity analysis, retrieval support, and operational preprocessing. This study presents a physics-aware multi-fidelity surrogate framework for emulating atmospheric correction coefficients using paired 6S and libRadtran simulations. Atmospheric and geometric states are sampled using Latin Hypercube Sampling, and both radiative transfer models are evaluated under matched conditions for Sentinel-2 bands using spectral-response-function-aware coefficient generation. The high-fidelity targets are path reflectance, total transmittance, and spherical albedo. A physics-guided Kolmogorov-Arnold Network, termed pKANrtm, receives the atmospheric state and low-fidelity 6S coefficients, predicts the residual relative to libRadtran, and reconstructs the high-fidelity coefficients. The pKANrtm model uses an Efficient-KAN architecture and is trained with a physics-consistency penalty applied in the original coefficient space. The proposed model is evaluated against state-of-the-art regression-based RTM surrogates. Across both standard and out-of-distribution evaluation settings, pKANrtm achieves the strongest overall predictive performance among the compared models. Runtime benchmarking demonstrates substantial acceleration relative to libRadtran, with GPU inference providing approximately four orders of magnitude single-sample speedup and batched inference reaching tens of thousands of samples per second. These results indicate that physics-aware multi-fidelity pKANrtm emulation provides an accurate, physically structured, and computationally efficient strategy for atmospheric correction coefficient generation.

Composite materials exhibit strongly hierarchical and anisotropic properties governed by coupled mechanisms spanning constituents, plies, laminates, structures, and manufacturing history. This intrinsic complexity makes predictive modeling of composites expensive, because repeated experiments and high-fidelity simulations are needed to cover large design spaces of material, structure, and manufacturing. Multi-fidelity surrogate modeling addresses this challenge by combining abundant, less expensive data with limited high-accuracy data to recover reliable high-fidelity predictions. This review presents a structured overview of multi-fidelity modeling for composite mechanics, covering Gaussian-process or Kriging-based methods, including co-Kriging, coregionalization models, autoregressive formulations, nonlinear autoregressive Gaussian processes, multi-fidelity deep Gaussian processes, and multi-fidelity neural networks. Their distinctions are examined in terms of cross-fidelity correlation, discrepancy representation, uncertainty quantification, and scalability. Selected examples of their applications to composites are introduced according to the roles that multi-fidelity surrogates play in engineering problems, including forward prediction for rapid exploration of material design spaces, inverse optimization for composite parameter identification and design search under limited high-fidelity access, and workflow integration, where heterogeneous data sources, constraints, and validation requirements determine model utility. Open question discussions highlight recurring challenges specific to composites, such as regime-dependent fidelity gaps associated with nonlinear damage and manufacturing history, mismatches between simulations and experiments, and uncertainty propagation across multi-fidelity models.

Bayesian Optimization is an iterative method, tailored to optimizing expensive black box objective functions. Surrogate models like Gaussian Processes, which are the gold standard in Bayesian Optimization, can be inefficient for inputs with permutation symmetries, as the most common kernels employed are better suited for vector inputs rather than unordered sets of items. Motivated by this issue, we turn to permutation invariant Bayesian Optimization for well placement in Carbon Capture and Storage projects. The high fidelity black box simulator is instructed to operate wells under group control, giving rise to permutation symmetries within injector and producer groups that cannot be exploited with standard GP kernels. In this work, our main contribution is a novel Gaussian Process kernel (GP-Perm) that encodes permutation invariance by comparing sets through a stable divergence between their induced empirical representations, and can be combined with standard kernels for additional vector-valued inputs. As a learned invariant baseline, we also consider a Deep Kernel Learning model (DKL-DS) using the Deep Sets architecture to learn a permutation-invariant embedding. We evaluate the proposed methodology across 8 use cases, comprising seven synthetic benchmarks and one realistic CCS case study (Johansen formation)

Multiphysics simulation is critical for system-technology co-optimization (STCO) in chiplet-based design, but repeated finite-element solutions of PDE-governed problems are computationally expensive in parametric design exploration. This paper proposes a variational matrix-learning Fourier network (VMLFN) for efficient parametric multiphysics surrogate modeling. VMLFN constructs a log-space sine neural representation with randomly sampled spectral frequencies, frequency-dependent decay regulation, and embedded Dirichlet boundary conditions. With fixed hidden-layer parameters, the output-layer weights are determined by reformulating the governing PDEs into variational weak forms and enforcing the stationarity condition of the resulting energy functional. This converts physics-informed training into a linear matrix-solving problem, requiring only first-order derivatives and avoiding both high-order automatic differentiation and penalty-coefficient tuning. A heuristic frequency-scanning algorithm is further introduced to select a problem-adaptive maximum frequency that covers the dominant spectral range of the target problem. The proposed method is validated on heat conduction, solid mechanics, and Helmholtz wave propagation problems. Results from five benchmark cases demonstrate that VMLFN delivers accurate full-field predictions with substantial speedup over conventional physics-informed neural networks and repeated finite-element simulations.

Calibrating the urban underlying surface parameters is crucial for urban flood simulation. We formulate the parameter calibration problem into an optimization problem within the Bayesian framework using the maximum likelihood principle. We adopt the urban flood dynamical system model as the surrogate model and innovatively introduce latent variables inspired by machine learning to represent more uncertainties, which can also be compatible with common physical parameter calibration. For more efficient optimization, we construct the adjoint equation of the surrogate model to obtain gradient information and propose the parameter sharing technique and the localization technique to reduce the computation complexity of the adjoint equation. A simple case verifies the proposed method can converge quickly and is insensitive to the observation time interval. In the case derived from Test 8A, we calibrate Manning's coefficient of urban roads, with a maximum relative error of 13.88% and a minimum of 1.16%.

We introduce HyCOP, a modular framework that learns parametric PDE solution operators by composing simple modules (advection, diffusion, learned closures, boundary handling) in a query-conditioned way. Rather than learning a monolithic map, HyCOP learns a policy over short programs - which module to apply and for how long - conditioned on regime features and state statistics. Modules may be numerical sub-solvers or learned components, enabling hybrid surrogates evaluated at arbitrary query times without autoregressive rollout. Across diverse PDE benchmarks, HyCOP produces interpretable programs, delivers order-of-magnitude OOD improvements over monolithic neural operators, and supports modular transfer through dictionary updates (e.g., boundary swaps, residual enrichment). Our theory characterizes expressivity and gives an error decomposition that separates composition error from module error and doubles as a process-level diagnostic.

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

Expensive optimization problems (EOPs) are black-box tasks with costly objective evaluations and no gradient access, making the evaluation budget the key bottleneck. Surrogate-assisted evolutionary algorithms (SAEAs) reduce evaluations via surrogate predictions, but conventional surrogates often require frequent retraining as populations evolve, incurring overhead. This paper proposes R2SAEA, a reinforcement-trained relation-based large language model (LLM) surrogate assisted evolutionary algorithm. We cast relation-based surrogate modeling as an in-context pairwise reasoning task. To enable efficient inference in evolutionary loops, we develop an anchor-based iterative context construction strategy that reduces prompt complexity from quadratic to linear in population size, and a voting-based aggregation scheme that converts predicted relations into scores for offspring selection. We further build an RL pipeline from evolutionary trajectories and fine-tune Qwen2.5 with GRPO. Experiments on single- and multi-objective benchmarks show improved relation prediction and state-of-the-art optimization performance over strong SAEA baselines and general LLMs. Quantization also enables efficient edge deployment, supporting a zero-shot surrogate paradigm without per-generation retraining. Code and models are available at https://github.com/Septend9/R2SAEA.

General-relativistic magnetohydrodynamic (GR-MHD) simulations are essential for studying black hole accretion, relativistic jets, and magnetic reconnection, yet their computational cost severely limits systematic parameter exploration. We investigate neural operator surrogates for two astrophysically relevant simulation scenarios produced by the Black Hole Accretion Code (\texttt{BHAC}). First, a Physics Informed Fourier Neural Operator (PINO) is trained on the special-relativistic resistive MHD (SRRMHD) evolution of the Orszag-Tang vortex over a range of resistivities spanning the Sweet-Parker and fast reconnection regimes. By embedding the governing equations as an additional loss term evaluated at finer temporal resolution than the available data supervision, the model learns dynamics at time steps where no simulation data is provided, enabling recovery of plasmoid formation that a data-only baseline trained on the same sparse snapshots fails to reproduce. To our knowledge, the present work is the first application of a physics informed neural operator to special relativistic resistive MHD, and the first to investigate the capability of such models to resolve plasmoid formation in SRRMHD. In a second line of investigation, an OFormer-style Transformer Neural Operator is trained on the evolution of spine-sheath relativistic jets created with \texttt{BHAC}, in special-relativistic MHD (SRMHD). The model is directly applied on the adaptive mesh, highlighting the need for linear attention due to long sequences. The neural surrogate model is capable of capturing most of the major details, especially in early predictions. To our knowledge, this constitutes the first application of a neural operator directly on a high resolution adaptive mesh refinement grid in the context of MHD simulations.

ReLU neural networks trained as surrogate models can be embedded exactly in mixed-integer linear programs (MILPs), enabling global optimization over the learned function. The tractability of the resulting MILP depends on structural properties of the network, i.e., the number of binary variables in associated formulations and the tightness of the continuous LP relaxation. These properties are determined during training, yet standard training objectives (prediction loss with classical weight regularization) offer no mechanism to directly control them. This work studies training regularizers that directly target downstream MILP tractability. Specifically, we propose simple bound-based regularizers that penalize the big-M constants of MILP formulations and/or the number of unstable neurons. Moreover, we introduce an LP relaxation gap regularizer that explicitly penalizes the per-sample gap of the continuous relaxation at training points. We derive its associated gradient and provide an implementation from LP dual variables without custom automatic differentiation tools. We show that combining the above regularizers can approximate the full total derivative of the LP gap with respect to the network parameters, capturing both direct and indirect sensitivities. Experiments on non-convex benchmark functions and a two-stage stochastic programming problem with quantile neural network surrogates demonstrate that the proposed regularizers can reduce MILP solve times by up to four orders of magnitude relative to an unregularized baseline, while maintaining competitive surrogate model accuracy.

Simulations of crystal growth are performed by using Convolutional Recurrent Neural Network surrogate models, trained on a dataset of time sequences computed by numerical integration of Allen-Cahn dynamics including faceting via kinetic anisotropy. Two network architectures are developed to take into account the effects of a variable supersaturation value. The first infers it implicitly by processing an input mini-sequence of a few evolution frames and then returns a consistent continuation of the evolution. The second takes the supersaturation parameter as an explicit input along with a single initial frame and predicts the entire sequence. The two models are systematically tested to establish strengths and weaknesses, comparing the prediction performance for models trained on datasets of different size and, in the first architecture, different lengths of input mini-sequence. The analysis of point-wise and mean absolute errors shows how the explicit parameter conditioning guarantees the best results, reproducing with high-fidelity the ground-truth profiles. Comparable results are achievable by the mini-sequence approach only when using larger training datasets. The trained models show strong conditioning by the supersaturation parameter, consistently reproducing its overall impact on growth rates as well as its local effect on the faceted morphology. Moreover, they are perfectly scalable even on 256 times larger domains and can be successfully extended to more than 10 times longer sequences with limited error accumulation. The analysis highlights the potential and limits of these approaches in view of their general exploitation for crystal growth simulations.

The increasing frequency and severity of global flood events highlights the need for the development of rapid and reliable flood prediction tools. This process traditionally relies on computationally expensive hydraulic simulations. This research presents a prediction tool by developing a deep-learning based surrogate model to accurately and efficiently predict the maximum water level across a grid. This was achieved by conducting a series of experiments to optimize a U-Net architecture, patch generation, and data handling for approximating a hydraulic model. This research demonstrates that a deep learning surrogate model can serve as a computationally efficient alternative to traditional hydraulic simulations. The framework was tested using hydraulic simulations of the Wupper catchment in the North-Rhein Westphalia region (Germany), obtaining comparable results.

Large language models (LLMs), trained on vast datasets, encode extensive real-world knowledge within their parameters, yet their black-box nature obscures the mechanisms and extent of this encoding. Surrogate modeling, which uses simplified models to approximate complex systems, can offer a path toward better interpretability of black-box models. We propose a surrogate modeling framework that quantitatively explains LLM-encoded knowledge. For a specific hypothesis derived from domain knowledge, this framework approximates the latent LLM knowledge space using observable elements (input-output pairs) through extensive prompting across a comprehensive range of simulated scenarios. Through proof-of-concept experiments in medical predictions, we demonstrate our framework's effectiveness in revealing the extent to which LLMs "perceive" each input variable in relation to the output. Particularly, given concerns that LLMs may perpetuate inaccuracies and societal biases embedded in their training data, our experiments using this framework quantitatively revealed both associations that contradict established medical knowledge and the persistence of scientifically refuted racial assumptions within LLM-encoded knowledge. By disclosing these issues, our framework can act as a red-flag indicator to support the safe and reliable application of these models.