Surrogate Modeling

Surrogate-assisted evolutionary algorithms (SAEAs) are effective methods for solving expensive optimization problems (EOPs), where surrogate models replace most expensive evaluations and critically influence the final optimization results. In recent years, tabular foundation models have advanced rapidly, and the Tabular Prior-data Fitted Network (TabPFN) has been adopted as a surrogate model for EOPs due to its strong predictive capability, demonstrating promising performance. Motivated by its potential as a surrogate model in SAEAs, this work conducts a comprehensive study that combines extensive experiments with in-depth theoretical analysis to investigate the effectiveness of TabPFN. Specifically, we perform experiments across both offline and online SAEA settings, covering diverse problem scenarios such as single-objective, multi-objective, constrained, combinatorial, mixed-variable, and engineering optimization problems. In addition, we further analyze the advantages and limitations of TabPFN within SAEAs and provide practical guidelines for its application in different optimization settings. Results show that the effectiveness of TabPFN is highly problem dependent, and it cannot replace conventional surrogates universally. Overall, TabPFN should be adopted selectively according to data availability, landscape complexity, search space characteristics, and its role within the algorithm. Customized model management strategies and role-specific algorithm design are necessary to fully exploit its advantages and avoid its pitfalls.

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

Machine-learning surrogate models offer a promising alternative to high-fidelity Computational Fluid Dynamics (CFD) simulations for aerodynamic analysis and design. However, constructing accurate surrogates for realistic aircraft configurations remain challenging due to complex geometries, multiple flow regimes, and limited training data. This work presents the methodology that achieved first place in the ONERA CRM Wall Distribution Regression Challenge, which focuses on predicting pressure and skin-friction coefficient distributions over the NASA Common Research Model wing-body-pylon-nacelle configuration under different operating conditions. The proposed approach formulates the problem as a conditional neural field mapping spatial coordinates, surface normals, and operating conditions to aerodynamic wall quantities. Fourier feature encoding, a relative squared error objective aligned with the challenge metric, ensemble learning, and $k$-fold cross-validation are progressively introduced to improve prediction accuracy and exploit the limited training data. Beyond presenting the final methodology, the paper documents the successive model design choices that led to the winning solution through a comprehensive ablation study and discusses several alternative approaches that were investigated but ultimately discarded. On the hidden competition test set, the proposed methodology achieves an overall score of 8.81, outperforming the strongest organizer-provided baseline, which achieved a score of 8.64, while requiring approximately three orders of magnitude fewer trainable parameters. These results illustrate that carefully designed coordinate-based neural fields constitute an efficient and robust framework for aerodynamic surrogate modeling on complex geometries under limited-data conditions.

Surrogate credibility for fluid-structure interac- tion (FSI) requires distinguishing transfer across independent anatomies from interpolation within an already sampled surface. Four de-identified human aortic models from the Vascular Model Repository were reconstructed into separate lumen and nominal 1.5-mm wall domains and analyzed under matched first-cycle two-way FSI. A geometry-only LightGBM prior, selected by leave-one-anatomy-out development on three anatomies, was zero-shot evaluated on a fourth, then probed with a post-zero- shot sparse field-completion case study over six targets. Zero-shot transfer was poor across all targets. At a five-percent anchor level (203 anchors, 3,852 evaluation nodes), prior-plus-adaptation reached an oscillatory shear index (OSI) R2 of 0.603. However, same-anchor controls tuned only on the three development anatomies were stronger for several outcomes: inverse-distance weighting reached R2 = 0.829 (OSI), 0.617 (peak von Mises stress), 0.676 (mean stress); radial basis function interpolation reached 0.917, 0.714, 0.778. Sparse within-anatomy labels thus support field completion, but this four-anatomy cohort gives no evidence the cross-anatomy prior adds value beyond direct interpolation. We frame this as a first computational stage toward a measurement-linked digital twin: the surrogate/update layer is evaluated here, while larger cohorts, converged FSI, measurable patient-side inputs, and physics-informed learning remain future work, not a claim of a complete clinical twin. Our code, data and computation files are available at https://github. com/ali-nourbakhsh2005/Aortic-FSI-Sparse-Field-Completion

Optimal transport gives structured data a geometry, but exact evaluation is costly in large pairwise analyses that exploit relationships among distances. Learned surrogates are faster, but need not preserve this metric structure. We develop a Deep Sets surrogate for OT between variable-size weighted point clouds that enforces non-negativity, exchange symmetry, and zero self-distance, leaving the triangle inequality unconstrained. Applied to the Energy Mover's Distance between collider events in a particle physics application, the Metric-Aware Particle Flow Network achieves percent-level mean absolute percentage error while significantly improving inference throughput over other exact and approximate methods surveyed. The architectural constraints are found to improve properties that are not explicitly enforced: across $10^6$ held-out event triplets, triangle-inequality violations fall from 199 for a matched unconstrained network to 2, and the maximum from 149.5 to 5.8 GeV. These results demonstrate that targeted inductive biases can yield fast neural surrogates with substantially improved geometric fidelity.

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

Preference alignment for flow and diffusion models now spans online reinforcement learning and offline preference optimization, but the relation between these methods remains unclear. In particular, existing forward-process alignment methods require fresh samples from the current model, while offline methods based on fixed preference pairs rely primarily on positive-only fine-tuning or DPO-style likelihood-ratio surrogates. We organize these approaches through a divergence-based framework and introduce FlowCPO, an offline forward-KL objective that uses both preferred and dispreferred samples without online rollouts. For linear interpolation, we show under explicit regularity conditions that the forward-KL objective is bounded by a contrastive flow matching loss, yielding a tractable surrogate on fixed data. We further show that this loss is nonnegative, whereas the signed regression loss of simplified FlowDPO can be unbounded below. In the in-domain setting, FlowCPO achieves higher mean GenEval and OCR scores than the evaluated baselines, reaching 0.84 and 0.87 versus 0.81 and 0.74 for FlowDPO at CFG 3.0. In the out-of-domain setting, the results are mixed, with the best GenEval result but lower reward scores than RFT on several metrics.

Discrete black-box optimization is often addressed using approaches such as Sequential Model-Based Optimization (SMBO), which aims to improve sample efficiency by fitting surrogate models that approximate a costly objective function over a discrete search space. In many real-world problems, the set of feasible inputs is often given by logical constraints known in advance. However, existing surrogate modeling techniques generally fail to capture the symbolic rules governing feasibility in discrete input spaces. In this paper, we propose a surrogate modeling approach based on tensor decomposition that captures the structure of discrete search spaces while directly integrating feasibility information. To implement this approach, we formulate surrogate model training as a constrained polynomial optimization problem and solve a relaxed formulation using a differentiable penalty term derived from T-norms. Our experiments on both synthetic and real-world benchmarks, including a pressure vessel design task, demonstrate that the proposed method improves sample efficiency by effectively guiding the search away from infeasible regions.

Graph-based surrogate models offer a promising route to accelerate computational fluid dynamics (CFD) simulations on unstructured meshes. However, their development is limited by the scarcity of benchmark datasets spanning multiple flow regimes and standardized protocols for long-horizon autoregressive prediction. We introduce ONECYL (ONE CYLinder), a new benchmark for unsteady flow past a circular cylinder across laminar, transitional, and high-Reynolds-number regimes. The benchmark comprises 450 high-fidelity Variational Multiscale finite-element simulations (270,000 flow snapshots) with randomized cylinder geometries, providing time-resolved velocity and pressure fields together with mesh connectivity, geometric descriptors, Reynolds numbers, and integrated aerodynamic quantities. Beyond the dataset, ONECYL establishes a unified evaluation framework combining full-field rollout errors, virtual probes, and drag and lift predictions to assess numerical accuracy and physical fidelity. To accompany the benchmark, we develop a Graph Transformer as a reference baseline predicting velocity and pressure fields autoregressively on unstructured meshes. Using ONECYL, we investigate geometric representations and physics-based regularization across the three Reynolds-number regimes. The results show that explicitly encoding the cylinder geometry through a level-set representation consistently improves long-horizon prediction accuracy and generalization to unseen geometries, while divergence-based regularization becomes increasingly beneficial as flow complexity increases. The ONECYL benchmark and its Graph Transformer baseline provide a reproducible framework for evaluating graph-based surrogate models and establish a foundation for future research on long-horizon prediction of unsteady bluff-body flows.

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

We study the local errors of classical machine-learning surrogate models, which approximate the time evolution of the one-dimensional viscous Burgers equation. Four models are compared on the same prediction task, using the spatial grid values directly: radial basis function (RBF) kernel ridge regression (KRR), linear Ridge, ExtraTrees, and Random Forests. Across all four models, the one-step residual, defined here as the true value minus the predicted value at each grid point, forms clear curved branches near predicted maxima and minima. A more detailed analysis of KRR shows that these errors are much more strongly related to the second spatial derivative, which measures local curvature, than to the first spatial derivative. Near a smooth extremum, predicted value and curvature form a local two-branch fold. Under our local curvature-based model of the residual, this fold predicts a leading-order near-parabolic relation between predicted value and residual. This geometric result motivates a direct test of the Burgers advection (transport) and diffusion (smoothing) terms. For KRR and Ridge, regression tests on held-out trajectories, a control that breaks the spatial alignment of the diffusion term, and a spectral test of high-frequency content are consistent with insufficient viscous smoothing at moderate and high viscosity. In this case, the surrogate retains more small-scale structure than the true future state. The same physical explanation is much weaker for the tree models. Finally, a correction that uses only predicted quantities reduces both one-step error and error during recursive rollout, where each prediction is used as the next input.

Closed-loop AI scientists can generate candidate designs at low marginal computational cost, whereas reliable feedback may require wet-lab synthesis, characterization, or high-fidelity computation. Addressing this imbalance through custom laboratory automation remains infrastructure-intensive and costly, while replacing new experiments with a fixed surrogate leaves persistent model errors that can be amplified by optimization. We propose \emph{online surrogate repair} (OSR), a closed-loop algorithm that uses sparse high-fidelity evaluations to update the surrogate throughout a longer agent search conducted primarily with inexpensive surrogate feedback. An acquisition rule selects which designs from the agent's accumulated proposals receive high-fidelity evaluation, and the resulting labels update the surrogate used in subsequent episodes. Across controlled synthetic environments, we demonstrate that improving global surrogate fit does not necessarily reduce maximum regret, whereas Q90-UCB and expected improvement (EI) substantially reduce regret by directing evaluations toward regions that determine the optimizer's decisions. On MADE, controls receiving high-fidelity feedback after every episode require $6.36$--$7.23\times$ more oracle queries to match Online EI under two LLM orchestrators and $10.27\times$ more under the non-LLM Chemeleon+MLIP workflow. Online surrogate repair introduces a novel third feedback regime between fixed-surrogate operation and high-fidelity feedback after every episode, separating the frequency of high-fidelity evaluation from the duration of the agent's search.

Transformer surrogates for 3D flow prediction compress an industrial mesh into a small set of tokens from which every prediction point reads. Two operations follow: the retrieval step in which a point gathers information from the compressed representation, and the feed-forward layer that transforms what it retrieved. In current backbones both are blind to where the point sits in the flow. We condition both on wall-related physical signals. Distance-aware cross-attention (DA-CA) reshapes each volume query by its wall distance before retrieval, so that a point deep in the boundary layer draws different geometric information than one in the outer flow. Surface-volume mixture-of-experts (SVMoE) replaces the shared feed-forward layer with a small set of experts, routed by wall distance for volume points and by local geometry for surface points. Neither mechanism is tied to one architecture, so we apply both unchanged to AB-UPT and Transolver-3. On DrivAerML with 50 training cases, DA-CA reduces the volume pressure error by 10.1%, and DA-CA and SVMoE together reduce it by 12.5%; DA-CA improves the near-wall region at some cost in the far region, which SVMoE recovers, and the volume experts settle into near-wall, transition, and free-stream bands without routing supervision. Retrained on 300 cases, the conditioning improves every field quantity, reducing volume pressure and velocity errors by 33.1% and 18.6% on AB-UPT and by 21.4% and 21.3% on Transolver-3. Under Leave-One-Body-Out evaluation on DrivAerNet++, it reduces the volume pressure error on unseen body types by up to 14.2%.

Reliable transport models are essential when modelling and optimising many chemical engineering processes, yet, most models assume hand-picked constitutive laws which may not reflect reality, and often assume initial conditions are known exactly. Both restrictions can significantly bias model predictions and lead to systematic error when used in predictive and control settings. Black-box neural surrogate alternatives for modelling can better match real example data, but are confined to the task they were trained on and cannot be interrogated for physical consistency. Here we introduce a general-purpose differentiable hybrid modelling framework for transport processes, specifically for the case of population balance equations. Our framework integrates a JAX finite volume population balance solver with learnable neural network components which are trained to both discover constitutive laws and fit initial conditions from real experimental data, allowing us to better model real experimental transport systems. Furthermore, we use our framework for process optimisation, using its differentiability to allow us to direct optimising experimental settings for quantities of interest. This work highlights the huge potential of such differentiable hybrid modelling frameworks for learning and optimising any given chemical separation which involves mass, energy, and/or momentum transport.

Predicting storm surge induced by landfalling tropical cyclones is crucial for flood mitigation and coastal risk management. Traditionally, physics-based numerical models simulate storm surge by solving the Navier--Stokes equations using numerical methods, but these simulations are computationally expensive. Generative models are promising for storm surge emulation because they can generate diverse realizations rather than producing a single deterministic prediction. However, their use for storm surge emulation remains largely unexplored. In this paper, we leverage diffusion models for storm surge surrogate modeling, combining a baseline prediction stage with conditional generation to provide a more interpretable modeling framework. We develop SurgeGen, a two-stage generative framework for generating storm surge scenarios conditioned on hypothetical storms with parameters defined in a continuous space. First, a baseline model produces a coarse estimate of the storm surge height. This estimate then conditions a diffusion model, which generates refined storm surge scenarios that better capture spatial patterns and variability. We demonstrate that our approach can generate realistic and diverse storm surge scenarios under conditions both within and outside the training distribution.

Numerical simulation of dynamical systems is usually organized as a causal march through time: each state is computed from the previous one. We explore a different formulation for coupled systems. For each subsystem type we train a neural surrogate mapping a full driving trajectory and initial condition directly to a full output trajectory; following classical waveform relaxation, coupled systems are assembled by enforcing self-consistency among these trajectories: simulation becomes a fixed-point problem over complete trajectories rather than a stepwise rollout. On coupled van der Pol oscillators and Hodgkin-Huxley neuron networks, sequential depth becomes the number of solver iterations: 4-10 Newton iterations where the reference integrator takes 1500 steps. The gradient likewise loses its time recursion: it becomes a linear system solved by GMRES at memory independent of solver depth. A single scalar measured from the learned operator, the spectral radius of its Jacobian, predicts in advance where the coupled solve will converge; past that boundary, unrolled backpropagation diverges and a Neumann adjoint fails, while the implicit gradient remains correct to 0.04%. We report where the approach succeeds and where surrogate error degrades it.

Neural operators are fast, differentiable surrogates for physical simulation, but their accuracy often degrades when domain geometry, size, or operating conditions differ from training. Supervised adaptation can recover accuracy, but even a small target set requires costly high-fidelity simulations. We therefore ask how pretraining and transfer can be designed together to reduce this deployment cost. LatentDDM first pretrains a neural operator to predict fields on small subdomains. For a new setting, it freezes this operator and trains only a lightweight module that composes the local predictions. We evaluate our method on two complementary problems: steady Darcy flow, where long-range pressure coupling must extend across increasingly large porous domains, and unsteady incompressible flow around a pitching airfoil, where rollout errors compound as target pitching frequencies exceed the training range. Compared with the capacity-matched models that process the full domain at once, LatentDDM's error is 36-56% lower on larger Darcy domains after adaptation with 16 target simulations. It also improves 20-step field rollouts in fast-pitching airfoil flow, both zero-shot and after few-shot calibration. These results identify the co-designed local pretraining and composition-level transfer as a promising design principle for physical foundation models.

High-fidelity TCAD simulation of drift-diffusion transport remains the workhorse of emerging FinFET device design, but it is computationally expensive, especially for 3D structures where runtime escalates steeply with mesh complexity. This sharply limits multi-objective design space exploration. Existing machine-learning surrogates map a fixed set of design parameters to a few scalar device metrics, discarding the underlying physics and losing transferability across device geometries and families. A physics-informed graph attention network (GAT) surrogate is proposed. It operates directly on the tetrahedral TCAD mesh and predicts, at every mesh node, the electrostatic potential together with the electron and hole quasi-Fermi levels, the fundamental unknowns of the drift-diffusion system. Training combines a data loss with finite-volume current-continuity residuals, embedding carrier-transport physics into the objective. Operating on the mesh as a graph, the surrogate inherits size generalization: a model trained on few-fin meshes applies unchanged to substantially larger arrays, bounded at inference only by GPU memory. Per-node uncertainty from a deep ensemble drives an active-learning loop that screens large candidate pools in seconds and forwards only the most informative designs for full simulation. Benchmarked against Sentaurus Device on multi-fin tri-gate FinFETs, the surrogate reproduces the three drift-diffusion fields with sub-volt per-field RMSE and reaches a per-design throughput orders of magnitude higher than the full simulator. The advantage grows with device size: on large multi-fin arrays that are prohibitively slow to simulate directly, inference still completes in under a second per device, enabling Pareto-front exploration across device scales infeasible for direct TCAD sweeps.

Accurate prediction of unsteady separated flows is challenging because the aerodynamic loads depend on nonlinear separation and vortex-shedding dynamics. Although high-fidelity CFD resolves these mechanisms, its cost limits repeated use in design and control. Standard field-level surrogate training, however, does not distinguish the flow regions that contribute most strongly to the aerodynamic loads. We introduce VATO (Vortex-Force-Aware Transformer Operator), which couples the Vortex Force Map (VFM) method to a geometry-aware neural operator through two complementary mechanisms. VATO-S adds training-only supervision of the local VFM force-contribution field, with no increase in model size or inference cost. VATO-A uses VFM contribution and sensitivity fields to prioritise force-relevant source locations for residual cross attention. The methods are evaluated on unsteady CFD data for double-edged-plate aerofoils over 54 trajectories from nine geometries. Over lead times of 1-20~ms, VATO-S reduces velocity, pressure, and vorticity errors by 10.4%, 1.0%, and 15.6%, respectively, while VATO-A achieves reductions of 15.8%, 7.5%, and 31.2%. VATO-S gives the lowest VFM-derived drag error, whereas VATO-A gives the lowest pressure-derived lift and drag errors. Over lead times extending 50% beyond the training range, VATO-A retains a 26.9% reduction in vorticity error and larger improvements in all four force readouts, despite reduced gains in velocity and pressure. These results show that force-aware operator learning can improve both flow-field prediction and aerodynamic functional accuracy in unsteady separated flows.

We present a family of retrieval methods for Polish statutory law built on document surrogates: language-model annotations attached to statutory articles at index time. Three designs occupy different points on the cost-quality frontier. ASCR is a surrogate cascade with reranking; ASCR-H fuses a dense list into that cascade; and DTF replaces both language-model stages with three lexical and dense retrievers, weighted reciprocal rank fusion, and a deterministic re-scoring prior, using no model call before generation. We evaluate all three against fourteen lexical, dense, fused and ablated baselines plus four controls, on 300 questions from the 2024 and 2025 Polish bar and legal counsel entrance examinations (264 with their reference article in the corpus), over 82,508 articles from 1,133 acts. On paired McNemar tests, ASCR-H places the reference provision at rank one significantly more often than every other non-oracle configuration except one of its own ablations (eighteen of twenty comparisons significant in its favour at p < 0.005), reaching 72.3% against 61.7% for BM25 and 52.3% for dense retrieval. The advantage is concentrated at the head and does not survive depth: it is significant at cutoffs of one and five, disappears by ten, and by twenty DTF leads on point estimate (86.0% versus 84.5%) at one ninth the latency and less than half the cost. Ablation attributes 27.6 points of rank-one accuracy to the reranking stage alone. We further report that the ranking advantage does not extend to citation accuracy, where DTF matches the oracle ceiling, and three negative results on lemmatisation, pseudo-relevance feedback and query rewriting. Surrogate annotation covers 27.0% of the corpus but every reference provision in the benchmark, an asymmetry we disclose and discuss. Benchmark, per-question outputs and paired significance tests are publicly available.

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

We present a natively multiscale operator learning method for the surrogate modeling of (numerical solvers for) multiscale partial differential equations (PDEs). The primary novelty of our method lies in a novel multiscale kernel frame function approximation technique. Leveraging this new kernel frame technique, we cast the operator learning problem as one of learning frame coefficients of output functions as a function of frame coefficients of input functions. The generalization step then automatically allows for a multiscale decomposition of the output functions. Our method is applicable to both tensor-product grids and point clouds. We present interpolation proofs, error estimates, and numerical convergence rates for our frame approximation. We the demonstrate the applicability of our method for the surrogate modeling of inherently multiscale PDEs. The new multiscale frame kernel method is significantly more accurate than popular neural operators on challenging problems from the literature, while simultaneously admitting an a posteriori multiscale decomposition upon generalization.

Edge AI deployment demands neural architectures that are simultaneously accurate, computationally efficient, and hardware-deployable - a challenge addressed by hardware-aware Neural Architecture Search (NAS). While recent works incorporate quantization directly into the NAS loop, these approaches expand search complexity and tightly couple architecture and quantization design. The simpler post-search quantization strategy has received little analytical attention: the effects of Post-Training Quantization (PTQ) on the NAS-discovered Pareto structure remain uncharacterised, and no framework combines quantized architecture mapping onto reconfigurable accelerators with automated hardware exploration. This paper addresses both gaps. First, a three-stage pipeline is proposed: a hardware-agnostic Pareto rank surrogate frontend on NAS-Bench-201, a quantization bridge with Pareto-aware filtering and feedback control, and an evolutionary Domain Space Exploration (DSE) backend on CGRA4ML for optimal hardware mapping. Second, an empirical study characterises how INT4 PTQ perturbs the NAS-Bench-201 Pareto space through formal stability metrics on ground-truth data for all 15,625 architectures, and demonstrates that an FP32 zero-shot surrogate outperforms a dedicated INT4-trained surrogate in Pareto space coverage across two standard search strategies.

Simulating the ALICE Zero Degree Calorimeter (ZDC) neutron detector responses at the LHC is computationally expensive, requiring complex Monte Carlo chains. We develop a generative surrogate, focusing on Normalizing Flows (NFs). Through transfer learning, we pre-train on the full imbalanced dataset and fine-tune specialized models for different particle types ($γ$, $n$, $Λ$, $K_S^0$, $Σ^+$) using two gradual-unfreezing schemes. As standard ZDC metrics like Wasserstein distance overlook conditional structure, we introduce refined metrics: conditional weighted MAE, dispersion ratio, and Jaccard co-activation error, that better capture physics-relevant input-output dependencies and response variability. Our ensemble of fine-tuned models achieves a Wasserstein distance of $1.61 \pm 0.02$, outperforming baselines across all metrics. This work provides a generalizable NF-based framework for LHC detector simulation, combining NFs, conditional fine-tuning, and physics-motivated evaluation.

Forward and inverse modeling of parametric dynamical systems requires surrogate models that are not only accurate for state prediction, but also informative for parameter calibration. However, a systematic end-to-end differentiable formulation for coupling deep-learning-based reduced-order surrogates with variational parameter estimation remains underdeveloped. In this work, we introduce a physics-aware neural-network-based latent-space framework for reduced-order forward modeling and variational parameter estimation. The proposed autoencoder-based approach yields a differentiable surrogate that maps physical parameters to predicted flow fields through a latent representation. The observable supervision is used during offline training to encourage the latent variables to retain information correlated with system parameters, while the online inverse problem is solved in the parameter space through the surrogate-induced observation operator. The method is evaluated on two computational-fluid-dynamics benchmarks. The results show that reconstruction accuracy alone is insufficient for inverse modeling, owing to the lack of end-to-end differentiability or physics awareness for variational parameter calibration. Quantitative latent-space analysis further shows that observable supervision improves case-level separability and temporal organization of latent representations. Experiments with realistic measurement settings, including noisy, low-resolution, randomly masked, and block-wise partial observations, demonstrate the robustness of the proposed framework and show that it generally reduces calibration error and variability compared with the standard surrogate models.

Existing learning-based influence maximization frameworks rely heavily on complex neural architectures and continuous optimization over seed representations. We challenge this paradigm with SIMBA, a diffusion-model-agnostic framework pairing a lightweight neural surrogate with direct discrete search. SIMBA introduces three key components: 1) uniformly anchored node embeddings that eliminate initialization noise and encourage learning driven by graph topology and diffusion pattern, 2) a shallow two-layer graph neural network surrogate predicting final infection states, and 3) batched multi-swap simulated annealing that explores combinatorial seed space without gradients or continuous relaxation. By shifting compute from complex representation learning to effective discrete search, SIMBA drastically cuts time-to-solution while achieving superior influence spread and data efficiency. Our code is available at https://github.com/yl489/rethink-IM.

Data-driven health-state estimators for SiC (Silica-Carbide) power modules typically report their performance on a single accelerated-aging campaign, and how that performance transfers to a different failure mechanism is rarely tested. We benchmark five reference methods from the prognostics and condition-monitoring literature against a physics-informed NODE (Neural Ordinary Differential Equation) on two SiC power-cycling campaigns driven by structurally different failure mechanisms, solder-layer fatigue and wire-bond lift-off, under a per-module $k$-fold protocol. The NODE is evaluated under two input regimes that share the rest of the pipeline: the baseline electrical precursors and a set of cumulative thermoelectric features. Every reference method degrades on the wire-bond campaign, with average errors growing and precision decreasing with respect to their performance on the soldered campaign. The NODE fed with the cumulative features keeps its soldered-campaign metrics on both mechanisms, with differences inside the fold-to-fold variance, while the same architecture fed with the baseline precursors falls back to the reference-method cluster. The input representation contributes at least as much as the architecture to failure-mechanism transferability of a health-state estimator.

This paper presents, for the first time in power systems literature to our knowledge, analytical tools to explain the training performance of machine learning surrogate models for power system dynamics. Power system simulations are increasingly challenged by stiff and multi-timescale dynamics arising from converter-interfaced resources and fast control loops. Machine learning surrogates emerge as promising tools to handle this complexity and accelerate dynamic simulations. However, their performance remains difficult to interpret, which limits their adoption. Building on the small-signal eigenvalue analysis in power systems, this paper uses the Neural Tangent Kernel (NTK) method. NTK delivers a modal interpretation of the learning performance, identifying error modes that decay rapidly versus others that converge slowly. This connection explains how physical stiffness and timescale separation in power system dynamic models appear as optimization stiffness during Neural Network (NN) training. Based on this analysis, we develop adaptive loss-weighting strategies to improve and explain why structure-aware neural architectures, such as ActNet, perform better than vanilla NNs. We assess the proposed approach on physics-informed machine learning surrogate models of \acp{SM} and power electronic converters. The methods introduced in this paper can deliver the necessary analytical tools to interpret and improve the performance of machine learning surrogates, paving the way for the systematic, physics-aware design of NN architectures and training strategies. By moving beyond trial-and-error development, these tools reveal training dynamics and failure modes, support more reliable design decisions, and strengthen confidence in machine-learning surrogates for engineering applications.

High-fidelity immersed-boundary simulation resolves the coupled motion of a deforming swimmer and its surrounding flow, but the resulting cost limits repeated evaluations for engineering design, parameter studies, and control. We develop neural-operator surrogates for temporal prediction of the hydrodynamic fields generated by planar and volumetric eel swimmers. The surrogates are trained on regular-grid fields exported from adaptive fluid--structure simulations and are conditioned on swimmer geometry and Reynolds number. The planar model jointly predicts two velocity components, scalar vorticity, and pressure. On five held-out high-Reynolds-number trajectories, its full-domain global relative L^2 error is 3.51 %. The volumetric formulation uses three target-specific models with a common multichannel input: one model predicts three-dimensional velocity, one predicts vorticity, and one predicts pressure. Their full-domain global relative L^2 errors on five held-out within-range trajectories are 3.44 %, 5.58 %, and 19.2 %. Together, the results demonstrate the feasibility of field-resolved neural surrogates for moving-boundary swimmer flows while identifying pressure accuracy and physical consistency as priorities for further development.

Supervised training of finite-element (FE) surrogate models requires reference solutions, and each reference solution is obtained by solving the system that the surrogate is intended to replace. The assembled discrete potential energy provides a training signal that requires no reference solution. This note records, with proofs, the identities that make this signal exact for linear elastostatics: the difference between the energy of a prediction and the energy of the reference solution equals one half of the squared stiffness-norm error, and the gradient of the energy equals the stiffness-weighted error. Label-free discrete-energy minimisation and supervised regression in the stiffness norm therefore have the same unique minimiser and identical gradients at every point. Around this central result, the note states a conditioning lemma that bounds the displacement error by the energy gap, a modewise contraction identity that explains why the Euclidean displacement error is an unsuitable primary metric, the Chebyshev bound that governs conjugate-gradient post-processing of surrogate predictions, and a conditional latent-separation proposition for joint-embedding predictive architecture (JEPA) pretraining on a shared stiffness operator, with an explicit numerical counterexample that delimits its scope. Every claim with numeric content is implemented as an executable falsification check; the checks were executed twice, on synthetic test problems and on a probe set of 16 instances from the validation split of a pre-registered experimental run, and every inequality holds, with the measured tightness reported. A closing section explains why the construction does not extend to elastodynamics through direct minimisation of the action functional, and which time-discrete formulation restores exactness.

Structure-preserving de-identification replaces protected health information (PHI) with realistic same-type surrogates -- "Anna S." becomes "Maria S.", not [NAME] -- so that clinical text stays fluent and downstream tools keep working. But this only helps if the substitution does not itself corrupt the signal those tools rely on. We ask a narrow, testable question: on the spans a de-identifier actually masks, can downstream PHI detectors still find the surrogate? We introduce a paired, multi-detector evaluation protocol that (i) scores utility only on masked spans, decoupling coverage from utility; (ii) uses equivalence testing (TOST) rather than null-hypothesis significance testing, which is uninformative at our sample size (57k paired spans); and (iii) builds a surrogate-failure typology separating fixable generator defects from intrinsic detector limits. Across 11 detectors, 7 benchmarks, and 7 languages (1,750 documents), recall on masked spans moves from 76.1% to 74.9% -- a change our equivalence test shows is statistically equivalent to zero within a +/-2-point margin (p ~ 3e-9), with detector ranking preserved. The residual loss does not reflect detectors getting worse at PHI: it concentrates in malformed and out-of-distribution surrogates (truncation Chicago -> Illino, salience loss Cedars-Sinai -> Vidant). A redaction floor and an open-source surrogate baseline indicate the effect is a property of well-formed substitution, not of one tool. We release the evaluation subsets, scoring code, and an interactive dashboard at https://custodianai.pages.dev so the protocol can audit any structure-preserving transform.

An ensemble of surrogate models helps improve the prediction quality and robustness of surrogate models, and in turn, the search performance of surrogate-assisted evolutionary algorithms (SAEAs). Although different degrees of smoothness of the approximated fitness landscapes need to be carefully designed for an effective ensemble, little attention has been paid to the explicit tuning of the degree of smoothness derived by surrogate models. This study proposes an adaptive ensemble SAEA, which automatically constructs plausible ensemble models by optimizing their parameter settings. Unlike existing adaptive/ensemble SAEAs, which consider prediction accuracy alone, the proposed algorithm optimizes the structure of radial basis function networks (RBFNs) by solving bi-objective minimization problems of approximation error and model complexity, resulting in robust ensemble models of accurate surrogate models with different degrees of smoothness of the approximated fitness landscapes. As a result, the over/under-fittings are reduced. Additionally, an infill criterion is designed so that surrogate models with different degrees of smoothness can contribute to the solution prescreening. The experimental results demonstrated the statistical superiority of our algorithm over state-of-the-art SAEAs on a single-objective benchmark and real-world problem sets under an expensive optimization scenario. The source code of the proposed algorithm is available at https://github.com/haranychan/EPOS

Design campaigns in chemistry, materials science, and machine learning share a bottleneck: determining how good a candidate truly is requires an expensive evaluation - an experiment, a first-principles simulation, or a full training run. Machine-learning surrogates that predict these outcomes are increasingly used not only to propose candidates but to grade them, and even to feed their own predictions back into the search as though they were measurements. Through mathematical analysis validated on three exhaustively ground-truthed design tasks, we establish when this practice is safe, what any certificate of safety must cost, and when the substitution provably pays. Predictive accuracy cannot anchor trust: near-perfect R^2 is compatible with worst-possible selections, and screening N candidates inflates the over-prediction at the selected candidate by a quantifiable "selection tax" with matching upper and lower bounds. Safety follows instead from an architectural rule - predictions may propose and train without restriction, but every certified conclusion must rest on true evaluations - which is sufficient with no assumptions on the surrogate, and necessary, since admitting predictions into certification with the standing of measurements opens a deterministic self-confirmation failure mode. We derive the minimal criterion under which a model may act as an oracle (rank preservation, not accuracy), show that trust must be purchased through selection-aware audits that are optimal in query complexity, and prove a dichotomy fixing when audited surrogates cut certified evaluation cost. Across 432 surrogate fits over six task-regime conditions, the audit statistic tracks deployed search performance at Spearman rank correlation 0.80-0.99, while the rank correlation of R^2 with deployed regret falls as low as 0.33; audited screening reduces certified oracle cost by a measured factor of 25.

We present Caliber, an output-perturbation defense against model extraction that formulates noise selection as a calibration problem: how much the defense degrades the supervision signal used to train a surrogate, and the provable per-input query cost of recovering the clean logits. To defend against an attacker that uses returned scores for knowledge distillation, Caliber adds independent and identically distributed Gaussian noise to the internal logits. We establish two properties of the resulting perturbed predictions. Monotone agreement degradation: When the clean logits have a unique maximizer, agreement with the clean prediction decreases strictly with the noise scale, so every target in $(1/K,1)$ corresponds to a unique positive scale; task accuracy is bounded by computable lower and upper envelopes. Per-input recovery cost: We derive a closed-form minimax lower bound on the repeated queries needed to recover the clean logits for a fixed input. Caliber normalizes noise variance by the squared median top-two logit margin and fits the resulting noise-utility relationship with a logistic curve, either per model or shared within a task. Across more than thirty model-dataset combinations, per-model calibration achieves mean absolute relative errors of 0.6-1.4%. End-to-end experiments show that surrogate performance generally tracks the configured degradation, while fixed-input averaging follows the expected variance reduction.

Understanding and controlling complex dynamical systems often requires executing thousands of numerical simulations across vast parametric landscapes, which is time-consuming. Machine learning surrogates significantly accelerate simulation by predicting state trajectories across different initializations and parameter values. However, surrogate models are specialized to one simulation model. Modifying the underlying differential equations - e.g., adding a physiological state or altering an epidemiological contact network - renders trained models obsolete and forces computationally expensive retraining from scratch. We introduce HyperODE, a surrogate capable of operating across an entire class of approximately mass-conserving compartmental models without retraining. By mapping the structure of ordinary differential equations (ODEs) into directed hypergraphs, HyperODE decouples the functional form of system interactions from the neural network architecture. HyperODE takes a compartmental model in the form of an ODE with an arbitrary parameter distribution defined through quantiles and transforms it into a hypergraph. It outputs the distribution of the trajectories for all the states in the original ODE in the form of quantiles. We then use this surrogate to build an encoder that takes a noisy trajectory and outputs a distribution over the parameters of the original ODE, thus calibrating the model in a single pass. On families and system sizes never seen in training, HyperODE produces calibrated quantile bands in a single forward pass, with weighted-interval score and coverage on par with specialized surrogates for each structure. For inverse inference, HyperODE produces calibration from noisy state trajectories in a few milliseconds with a single shared encoder, competitive with existing methods. HyperODE extends zero-shot to ODEs that break mass conservation and to external forcing.

In stream finishing, the wear experienced by a workpiece depends strongly on its orientation within the rotating abrasive media. Determining suitable orientations to achieve uniform wear requires evaluating the wear-rate field over all feasible orientations. Although the discrete element method (DEM) accurately resolves particle interactions, simulating hundreds of feasible orientations for a new geometry is computationally expensive. We present an uncertainty-guided surrogate framework that predicts, directly from geometry, the three fields governing erosion: per-triangle normal impact velocity, tangential impact velocity, and particle impact flux. These fields are combined through the Finnie wear model to reconstruct the wear-rate distribution. The surrogate employs a deep ensemble whose disagreement estimates epistemic uncertainty, enabling an active-learning strategy that selectively performs DEM simulations for the most uncertain orientations. Trained using only $13\%$ of the $696$ feasible orientations, the surrogate achieves Spearman rank correlations of $0.93$, $0.89$, and $0.93$ for the normal impact velocity, tangential impact velocity, and particle impact flux, respectively. Moreover, the predicted uncertainty is well calibrated, reliably anticipating prediction error and the fidelity of the reconstructed wear field, which matches DEM with a Spearman rank correlation of up to $0.97$ for low-uncertainty orientations and degrades in a controlled manner as uncertainty increases.

Bayesian optimization (BO) has become the standard tool for sample-efficient optimization and owes its efficiency to uncertainty-aware search driven by generic statistical priors. Richer domain priors can improve BO in principle, but encoding them through tailored kernels or problem structure is difficult and rarely done in practice. LLMs can help sidestep this difficulty by making informal priors from natural language, code, and documentation directly available to the optimizer. However, existing LLM-based BO methods either insert the LLM into a fixed role (surrogate, acquisition proxy, or configuration interface) or hand it broad control, sacrificing the systematic exploration that makes BO reliable. We introduce agentic Bayesian optimization: a paradigm in which an LLM agent is the central decision maker in the BO loop while a Bayesian backend provides the uncertainty-aware optimization substrate. The agent configures the problem, queries the backend, selects and commits evaluations, and can revise the optimization strategy during the run by tightening bounds, switching acquisition functions, proposing targeted evaluations, or even reframing the problem following new instructions or observed evidence. We instantiate this idea in Sara, a surrogate-augmented autoresearch agent, and lenz, a modular BoTorch-based backend that the agent can inspect and modify through a structured interface. Across synthetic and real-world benchmarks, Sara preserves the reliability of state-of-the-art BO without prior knowledge, outperforms LLM-based baselines, and uses natural-language priors to improve beyond standard BO. We further demonstrate the practical value of agentic BO in dynamic settings, where Sara reconfigures the full optimization problem on the fly as requirements change, a capability not previously available in standard BO.

Variance-based global sensitivity analysis (GSA) plays a key role in uncertainty quantification by identifying the contributions of uncertain inputs to the variability of the model response. The repeated model evaluations required for these tasks are often prohibitively expensive; surrogate models provide an efficient alternative by constructing inexpensive approximations of the underlying system response. Constructing surrogate models that combine scalability and interpretability for systems with high-dimensional stochastic inputs and functional responses remains challenging, particularly when sensitivity estimates are required across spatial or temporal domains. Polynomial chaos expansion (PCE) provides an effective framework for uncertainty propagation and sensitivity analysis due to its orthogonal structure and direct relationship with variance-based sensitivity measures. However, PCE suffers from the curse of dimensionality, whose computational burden is amplified for problems with functional responses. In this work, we introduce the Structured Neural Chaos (sNC) expansion as a surrogate modeling framework for variance-based GSA, inspired by the interpretability and orthogonal structure of PCE. The proposed framework retains the interpretability of structured decompositions while leveraging the expressive power of neural networks. The sNC expansion mirrors a truncated functional ANOVA decomposition, where each interaction component admits a separable low-rank approximation whose basis functions and coefficients are parameterized by neural networks. The expansion is constructed sequentially, adaptively identifying the dominant modes within each ANOVA subspace and determining the effective complexity of the representation. The resulting structure enables the extraction of statistical and sensitivity quantities directly from the coefficients of the sNC expansion at negligible cost.

We present a novel approach to regression tasks using classification which is motivated by the mechanism used by fruitflies to sense their environment. Specifically, we formulate a general framework for learning nonlinear input-output relationships by replacing complex global surrogate models with a finite library of representative local patterns. Since scientific data often occupy limited and recurring regions of the input space, we generate predictions by measuring similarities between a query and stored patterns, then combining their associated responses through weighted reconstruction. We apply this approach to nonlinear dynamical systems, data-driven regression, and physics-informed learning using suitable embeddings and similarity measures. For dynamical systems, our offline-online workflow extracts patterns from data or governing equations during the offline phase, while online prediction requires only similarity evaluation and response aggregation. This structure helps us reduce computational and memory demands while providing explicit control over the trade-off among accuracy, storage, and inference cost.

Transformer-based surrogate models are increasingly used to replace expensive first-principles simulation in engineering design. But conventional transformer architectures are often over parameterized for the small, low-dimensional datasets typical of engineering design spaces, where large simulation data is expensive to generate. Under these conditions, excess parameter capacity leads to overfitting rather than improved accuracy, while also incurring unnecessary memory and compute overhead. This motivates a shift towards architectures that focus on additional compute rather than additional learnable parameters. This paper presents a hardware-aware evaluation of three recursive transformer paradigms for surrogate thermo-mechanical analysis of advanced packages: a)Tiny Recursive Model, b) our proposed Depth Recursive transformer, c) and a simple recursive transformer. We systematically compare their predictive performance (Recall, Mean Reciprocal Rank), parameter count, computational complexity (FLOPs), providing practical design guidelines for selecting recursive transformer architectures under resource-constrained scenarios. We validate this principle on two low-dimensional engineering prediction tasks: 1) thermo-mechanical reliability analysis of advanced semiconductor packages, where stress and warpage from thermal cycling must be evaluated repeatedly across a design-of-experiments sweep under costly finite element analysis (FEA). 2) Laplace PDE iterative numerical solver for capacitance field. Overall, recursive weight-sharing transformers provide an effective and generalizable trade-off between prediction accuracy, parameter efficiency, and computational cost for small data engineering surrogate modeling.

We present a neural network surrogate model that emulates the NRSur7dq4 gravitational waveform model for precessing binary black hole mergers. The surrogate decomposes the waveform into constituent quantities and trains an independent multilayer perceptron (MLP) for each. We validate the surrogate against NRSur7dq4 on 10,000 waveforms spanning its full parameter space ($1 \leq q \leq 4$, $|χ_{A,B}| \leq 0.8$). For representative total masses between 60 and 300 $M_\odot$, median sky-averaged frequency-domain mismatches range from $8.0 \times 10^{-5}$ to $1.7 \times 10^{-4}$, with 95th percentiles below $10^{-3}$. On an NVIDIA L40S GPU the JAX surrogate evaluates a single waveform in about 1 ms end-to-end, roughly 10 times faster than the LALSimulation C implementation of NRSur7dq4, and sustains about 140 times the LALSimulation throughput at batch size 64, making it well suited for both low-latency parameter-estimation samplers and large-scale waveform generation. The full NRSur7dq4 NN waveform-to-likelihood pipeline is implemented in JAX and is differentiable. This is the first neural-network surrogate of a precessing numerical-relativity waveform model to combine validated NR-faithful accuracy with a fully differentiable, GPU-accelerated inference pipeline, enabling gradient-based inference approaches via automatic differentiation including Fisher information matrices, GPU-accelerated nested sampling, gradient-based MCMC and importance sampling.

Proxy outcomes (such as short-term behavioral signals, model predictions, or surrogate endpoints) are frequently used in place of primary outcomes that are too slow to mature, rare, or challenging to measure directly. But valid inference on a proxy does not guarantee valid inference on the primary estimate as proxy-based estimates can be systematically biased in ways that are difficult to predict, leading to improperly calibrated confidence intervals. We present proxymate, a framework and open-source Python package for proxy validation and adjustment. proxymate organizes into four levels: The Representativity Level (population validity), the Unit Level (measurement quality), the Estimate Level (decision validity), and the Domain Level (cross-domain transportability). Within each level, proxymate provides diagnostic checks, and targeted adjustment strategies that map specific failures to appropriate corrections. At Meta, proxymate has been adopted by many different use cases, spanning experimentation, prevalence estimation, and monitoring use cases, all facing different proxy challenges (limited human review time, long maturation window of outcomes, low detectability) and showcasing the modularity of the framework. Across all products, proxymate assessed and corrected millions of proxy, primary unit comparisons. It has facilitated launches across multiple work streams including enabling quick decision making on thousands of experiments.

A flow surrogate validated on a simple regime is often taken as evidence that the approach will carry to a richer one. We test this assumption on two transient flows under time-varying boundary conditions emulating the process startup: the three-dimensional slurry film in chemical-mechanical planarisation (CMP), a core semiconductor-manufacturing process, and the two-dimensional Karman vortex street (KVS) behind a cylinder. Eight surrogate models are compared on one shared evaluation pipeline, differing in whether they learn the full field or a latent representation, and whether they predict trajectories in one shot or step by step. No single architecture wins both regimes. On the film, a one-shot full-field model reconstructs the process-relevant cumulative wall shear stress to 3.2% relative error. On the wake, a latent autoregressive DeepONet retains 96% of the shedding power that direct and one-shot models damp to almost zero. The deciding axis is the treatment of time. The self-sustained wake requires the phase memory that autoregressive feedback provides, while the boundary-driven film rewards a direct map. Pointwise RMSE picks the wrong model in both regimes, so the evaluation scores five physical questions instead, the field, its structure, invented motion, amplitude, and timing. The trained surrogates answer queries $10^3$ to $10^4$ times faster than the finite-element solver, but the offline cost of the training simulations means they pay off from the first query beyond the training set for CMP and the third for the KVS. The choice of surrogate should follow the dynamical character of the target flow, and its validation should use failure-mode-resolved metrics, since neither the winning architecture nor its validation transfers.

The use of variable well perforation and injection strategies can improve the efficiency of geological carbon storage operations. We develop a new multimodal auto-regressive transformer surrogate to model these operations under geological uncertainty. A modified SEAM CO2 geomodel, which involves a faulted system with three stacked aquifers, is considered. The two injection wells are perforated in stages, from bottom to top, with the stage durations and individual well injection rates treated as control variables. The surrogate model processes three input modalities - the 3D geomodel, scalar parameters characterizing relative permeability functions, and control variables - through separate encoders. These are fused via self-attention in a transformer encoder, and a temporal decoder generates predictions auto-regressively through encoder-decoder cross-attention. The surrogate is trained, using 4000 GEOS flow simulations, to predict saturation and pressure at monitoring locations, total injected and mobile CO2 mass, and saturation footprints. For a new test set, involving randomly sampled geomodels and control variables, the surrogate achieves a median saturation MAE of 0.028 and median relative errors of 0.2-5% for the other quantities of interest. Importantly, it captures the switch from rate to bottom-hole-pressure control. The surrogate model is used within a hierarchical Markov chain Monte Carlo data assimilation procedure for a synthetic true model under three operational strategies. Substantial uncertainty reduction is achieved for key metaparameters, particularly the fault permeabilities. Posterior predictions for saturation footprints and total injected and mobile CO2 mass are also shown to be generally consistent with true model results.

Self-driving laboratories increasingly rely on multi-fidelity Bayesian optimization (MFBO) to balance cheap, approximate evaluations against scarce, expensive ones, with a predictive surrogate at its core. Gaussian processes (GPs) are the default choice, but they scale poorly as data accumulate and assume a smooth landscape that molecular and materials search spaces routinely violate. Transfer learning offers an alternative suited to this regime: it learns a representation from abundant cheap data and adapts it to sparse expensive data. Despite its use in property prediction, transfer learning has not been tested as the engine of a closed-loop optimization. Here we benchmark eleven transfer-learning surrogates against four GP methods under an identical selection rule, fidelity budget, and model size, across nine tasks spanning synthetic functions to real chemistry and materials problems. GPs win on smooth, low-dimensional functions but perform worst on molecular and materials problems, where transfer-learning surrogates reach substantially better solutions using far less computation. Because acquisition policy is held fixed across surrogates, this advantage is attributable to the surrogate itself. Uncertainty-driven exploration is not reliably beneficial, and calibration does not predict optimization performance, so greedy exploitation of the transfer-learned mean is the more robust default. Transfer learning is therefore the surrogate of choice for molecular and materials MFBO.

Gene regulatory network modeling often requires balancing predictive accuracy and mechanistic interpretability. In this work, we compare continuous surrogate models and a discrete mechanistic model on the same \textit{Arabidopsis thaliana} induced systemic resistance (ISR) dataset, using both the raw continuous gene-expression measurements and their sign-binarized representation. The study considers eight defense-related genes measured over nine time points and evaluates two continuous predictors, Random Forest (RF) regression and a Multi-Layer Perceptron (MLP), against a threshold Boolean network (TBN). The models are assessed using rolling-origin one-step prediction, recursive multi-step rollout, and interpretability analysis. RF achieved the best average one-step numerical performance in the continuous domain, with an MAE of 1.910 and an RMSE of 2.836, compared with 2.089 and 3.106 for the MLP. In the binary domain, the TBN obtained the best average one-step qualitative performance, with a binary accuracy of 0.550 and a Hamming distance of 3.600, compared with 0.500 and 4.000 for RF, and 0.495 and 4.040 for the MLP. In recursive rollout, the TBN exactly reproduced the observed binarized trajectory, while the MLP also showed near-perfect fidelity, with a trajectory binary accuracy of 0.986, and RF accumulated substantially larger deviation, with a trajectory binary accuracy of 0.708. These results highlight that local numerical accuracy and global qualitative dynamical fidelity are not necessarily aligned, and suggest that continuous surrogates and threshold Boolean networks should be viewed as complementary tools for modeling biological regulation.

Compressible multiphase flows involving shocks and material interfaces arise in applications such as bubble collapse and droplet breakup, where strong nonlinear interactions produce complex interface deformation, mixing, and multiscale dynamics. Developing reliable machine learning surrogates for these flows remains challenging due to the simultaneous presence of compressibility, sharp discontinuities, and multiphase effects. In this work, we introduce the first large-scale benchmark specifically designed for shock-driven compressible multiphase flows, comprising 2.4 TB of high-fidelity 2D and 3D datasets featuring shock-induced bubble collapse and droplet breakup. We evaluate diverse surrogate model families on our benchmarking framework: Neptuna {https://github.com/tumaer/Neptuna}, including convolutional, spectral, transformer-based, and pre-trained PDE foundation models. Beyond standard MSE training, we investigate composite losses combining MSE with Sobolev, interface-aware, and structure-aware terms, together with adaptive loss balancing using SoftAdapt and GradNorm. Evaluation includes pointwise, spectral, feature-focused, structural, and physics-informed metrics. Results show that no single model performs best across all datasets and metrics, while composite losses significantly improve interface preservation and spectral fidelity. Among adaptive weighting strategies, SoftAdapt provides the most consistent improvements with almost no overhead compared to MSE-only training.

The boundary and divertor plasma govern how a tokamak exhausts power and particles, setting heat fluxes, target conditions, and the onset of detachment. Predicting these quantities is essential for operating current and future devices, but edge simulations that resolve them are too slow for parameter scans, optimization, or real-time control. Machine-learning surrogates offer a fast alternative, yet most are forward-only: they cannot recover input parameters from observations or assess the reliability of their predictions. We introduce a cycle-consistent neural surrogate for edge plasmas, combining a conditional U-Net forward model with an optimization-based inverse method built on the frozen forward network. The forward model maps five control parameters to two-dimensional plasma-state fields on the SOLPS-ITER mesh; the inverse method enforces consistency between forward and inverse predictions, a self-supervised quality check needing no ground-truth labels at inference. An ensemble of multilayer perceptrons also predicts electron temperature and density profiles at the outboard midplane and divertor targets, with uncertainty estimates that flag where more simulations are needed. The forward model achieves normalized root-mean-square errors below 2.6% and Pearson correlations above 0.95 for all fields. Cycle-consistency regularization raises the average cyclical $R^2$ from 0.59 to 0.99 without degrading forward accuracy and enables recovery of the core fueling rate; all five control parameters are recovered with Pearson $r\ge0.97$. A $k$-d tree warm start yields a database completion rate above 95%, versus roughly 30% outright failures when cold-started. With about $4\times10^6$ parameters, the model produces full 2D predictions in milliseconds, five to six orders of magnitude faster than SOLPS-ITER, enabling real-time control, parameter scans, uncertainty analysis, and digital twins.

Neural surrogates are widely used in scientific machine learning for fast prediction of three-dimensional (3D) thermo-fluid fields. However, generating training data using conventional numerical solvers often incurs substantial computational and storage costs. We propose to train an attention graph neural network by minimizing the finite-volume method (FVM) residuals of the governing equations. These residuals are evaluated directly on the mesh, requiring no labeled data. We evaluate the trained surrogates against computational fluid dynamics (CFD) references and a data-supervised baseline across four scenarios. On the two steady-state benchmarks, the FVM-loss model achieves an all-field normalized root-mean-square error (nRMSE) of 2.3-2.8%. It demonstrates close agreement with the CFD references, including the buoyancy-energy coupling. On the two parametric transient cases, the FVM-loss model outperforms the supervised baseline in terms of accuracy, while avoiding the data-generation cost entirely. These results indicate that the FVM loss can provide a practical training signal for neural surrogates and reduce the model development cost.

Physics-based simulations are essential for understanding the electrode-scale discharge behavior of lithium-ion batteries (LIBs) but suffer from prohibitive computational costs. To address this, we introduce a novel deep learning surrogate pipeline based on the Swin3D Transformer to predict spatiotemporal discharge dynamics directly from volumetric data. Our approach integrates two key innovations: Gaussian Positional Encoding (GPE), which enhances spatial feature representation by adapting to the complex geometry of electrode microstructures, and a specialized Temporal Encoding module to capture non-linear timeseries evolution. Experimental validation on an Electrochemical Simulation (ES) dataset demonstrates that our pipeline significantly outperforms state-of-the-art point cloud baselines in prediction accuracy. Furthermore, the proposed method reduces the computational overhead by orders of magnitude, providing a scalable and efficient framework for high-throughput battery design and optimization.

Real-fluid thermodynamic property evaluation is a major computational cost in supercritical combustion simulations. In the enthalpy-based pressure-correction formulation, the closure evaluates temperature T, density $ρ$, and compressibility coefficient $ψ$ from the solver state (h,p,Y) through enthalpy-temperature inversion and repeated real-fluid equation-of-state evaluations. Neural-network surrogates offer fixed-cost inference, but direct mapping from (h,p,Y) to $(T,ρ,ψ)$ must capture the enthalpy-temperature relation and non-ideal equation-of-state response, resulting in a complex regression problem. This work introduces a thermodynamics-informed input reparameterization strategy, termed target-aligned input reparameterization (TAIR). TAIR replaces the raw enthalpy coordinate of each property network with a target-matched thermodynamic coordinate: the temperature network uses a temperature estimate obtained by inverting a constant-$c_p$ ideal-gas mixture enthalpy approximation, whereas the density and compressibility networks use an ideal-gas density estimate. These algebraic transformations use only solver-available variables and species constants, guiding the networks to learn real-fluid departures from ideal-gas baselines rather than reconstructing the full closure from raw enthalpy. The method is assessed using supercritical methane-oxygen counterflow flame data against a raw-input baseline and target-inconsistent cross-reparameterization controls. TAIR reduces held-out RMSE by factors of about 1.5, 2.0, and 7.5 for T, $ρ$, and $ψ$, respectively. For an unseen strain-rate flame within the augmented thermodynamic envelope, the corresponding factors are 3.6, 14.5, and 6.0. The target-inconsistent controls perform worse, indicating that the gains arise from thermodynamically matched input design rather than generic preprocessing.

Digital Twins rely on surrogate models to mirror physical systems in real time, yet these models can degrade as operating conditions evolve, a phenomenon known as concept drift. Maintaining surrogate fidelity under drift, particularly when models must also capture aleatoric uncertainty, remains an open challenge. Existing adaptive frameworks lack principled mechanisms for detecting when updates are needed, for efficiently adapting models from limited streaming data, and for certifying that updates genuinely improve predictive performance. Here we present an adaptive Digital Twin framework that integrates a Fisher score--based multivariate drift detector, Low-Rank Adaptation (LoRA) for parameter-efficient continual learning, and a Mann--Whitney $U$ test for online statistical validation. The framework monitors surrogate-model confidence via Fisher score vectors, triggers targeted fine-tuning of fewer than 1% of model parameters upon drift detection, and statistically certifies predictive improvement before deploying the updated surrogate. Applied to a stochastic linear system and a directed energy deposition additive manufacturing process as case studies, the framework successfully detects distributional shifts with short delays and restores both predictive accuracy and uncertainty quantification under abrupt and incremental drift. These results establish a statistically rigorous and computationally tractable pathway for sustaining the trustworthiness of neural-network--based Digital Twins throughout their operational life cycle.

Graph Neural Networks (GNNs) have emerged as a powerful, differentiable class of learning models for graph-structured systems. Their ability to generalize across topologies opens the prospect of a surrogate for combined structural and parametric optimization, which classical metamodels cannot offer. Supply chains are a natural target, yet the use of GNN surrogates for supply chain problems is largely unexplored. This paper lays the foundation, presents initial steps, and discusses key research directions. As a foundation, we formulate the problem and create a large public training dataset of programmatically generated supply chain graphs with input parameters and steady-state performance metrics obtained using our SupplyNetPy simulation library. As initial steps, we explore GNN architectures that work well as surrogates for node- and network-level predictions, and analyze their accuracy-compute trade-off against simulation. Most importantly, we outline the exciting directions this opens, namely gradient-based optimization over topology, fast design-space exploration, and sensitivity analysis.

Translating unstructured clinical prescriptions into patient-specific foot orthoses (FOs) is hindered by a semantic-physical misalignment: high-level clinical intent is not mapped deterministically onto the 3D geometric parameters of the orthosis, and existing design workflows remain dependent on manual expertise with no instantaneous biomechanical validation. We present TANS-FO, a research prototype-a modular pipeline with closed-loop feedback for computational design automation of customized FOs, not a clinically validated therapeutic device. A Text-Aligned Neural Surrogate (TANS) uses cross-attention to project clinical-text embeddings onto a continuous lattice-density field, while a Graph Neural Network (GNN) surrogate predicts plantar stress in real time as a substitute for Finite Element Analysis (FEA). The framework is anchored on the open-access PicoFoot-5K anthropometric database (5,230 subjects; 30+ anatomical parameters). Under standardized quasi-static loading, the GNN surrogate agrees with an Abaqus reference solver (R^2 = 0.94), and the full pipeline synthesizes manufacturing-ready lattice insoles within minutes. On the Male 18-40 cohort, the proposed system attains a surrogate-predicted peak-pressure reduction of 34.7% over parametric CAD, with a fit error of 0.42 mm. Separately, an exploratory feasibility observation (n = 12; 2-week follow-up; no control group) using VAS pain reporting indicates short-term comfort improvement (VAS 6.4 -> 2.1), but this data is explicitly classified as preliminary observational evidence only-not evidence of clinical efficacy.

Security rating platforms summarize externally observable cyber exposure and are expected to help organizations prioritize remediation. A platform may want to tell an organization how a candidate remediation action would affect its score, but repeatedly exposing exact score responses can reveal information about the hidden scoring engine. We propose a surrogate based approach for remediation score impact prediction that is designed to respect this opacity constraint. The surrogate predicts scores from organization configurations while explicitly representing checkpoint (i.e., a security check) applicability and the observed checkpoint set. A main challenge is that such predictions are not uniformly reliable: they depend on the amount and structure of the observable checkpoint evidence available for a given configuration. To address this, the approach combines applicability-aware surrogate construction, sensitivity analysis under controlled checkpoint restriction, a reliability layer for identifying unstable predictions, and score-impact prediction for supported remediation actions. Explicit modeling of checkpoint applicability is central throughout: it improves score prediction and provides the feature basis used by the reliability layer to identify unstable cases. We evaluate the approach on a real-world dataset of 5,188 organization configurations from a commercial security rating platform. The results show that the applicability-aware surrogate improves score prediction over simpler feature representations. For remediation, the surrogate predicts the score impact of supported actions, while the reliability layer helps identify cases in which these predicted impacts should be interpreted cautiously.

Developing autonomous hydraulic excavators is constrained by limited access to physical machines and the high cost of real-world experimentation. This paper proposes a simulation-to-real framework for learning a system-level digital surrogate using Long Short-Term Memory (LSTM) networks. Instead of modeling internal dynamics, the excavator is treated as an input-output operator, and the surrogate is trained to reproduce its closed-loop behavior under identical control inputs. The approach is first validated in a MuJoCo simulation environment and then transferred to a real excavator. To address measurement inconsistencies in real-world data, a consistency-aware state estimation method based on adaptive Kalman filtering is introduced. Experimental results demonstrate that the learned surrogate achieves high fidelity in both angular velocity and long-horizon trajectory reproduction under closed-loop autoregressive evaluation. These results confirm that the proposed model can serve as a drop-in surrogate for both simulation and physical systems, enabling scalable and efficient development of excavation automation algorithms.

Many engineering problems involve phenomena whose governing equations are poorly characterized or only partially known. Surrogate modeling techniques such as neural networks can capture the behavior of these systems, but they typically demand large training datasets that are difficult to obtain in engineering contexts and yield models with limited physical interpretability. The Sparse Identification of Nonlinear Dynamics (SINDy) method addresses both limitations by performing sparse regression over libraries of candidate nonlinear terms, recovering interpretable governing equations from comparatively small datasets. Although SINDy has been demonstrated extensively on canonical benchmark systems, its application to practical engineering problems is less widely documented. This tutorial introduces the SINDy method and progressively builds toward its main extensions, from noise-robust weak-form and ensembling-based variants to constrained and parametrizable formulations. The paper and the accompanying tutorial (available at https://github.com/paullililili/SINDy4Engineers) is organized in three parts: the first introduces the standard SINDy algorithm and progressively extends it, inviting readers without prior knowledge to follow each step and adapt the methods to their own problems; the remaining two parts present detailed case studies on (1) the system identification of an unmanned aerial vehicle and (2) a chaotic thermosyphon heat exchanger. Through these examples, we aim to demonstrate that SINDy is simple to implement yet flexible enough to serve as a valuable identification tool for advanced engineering applications.

Generalist robot manipulation policies trained on large, diverse datasets have shown remarkable promise across a wide range of tasks. However, rigorously evaluating these policies remains a fundamental challenge. Real-world performance depends on a large combinatorial space of task factors including object poses and camera viewpoints, making full, exhaustive evaluation intractable. Additionally, real hardware evaluation is slow and resource-intensive, so current practice is to use narrow test suites that can miss critical failure modes and misrepresent true deployment readiness. We propose an active evaluation framework that addresses this challenge by treating policy evaluation as a sequential experimental design problem. Our approach fits a probabilistic surrogate model over a structured space of task factors and adaptively selects evaluation configurations to maximize information gain over the policy's performance distribution, allowing for sample-efficient characterization of policy behavior across unseen conditions and a systematic identification of failure-prone regions. We conduct 2331 real-world evaluations across 3 tasks with 3 factor variations and find that our approach typically saves the evaluator at least 20-40% of trials compared to typical random testing.

Incorporating hysteresis and eddy currents into finite element simulations of laminated-core electrical machines is computationally challenging. Resolving the fields inside the laminations at each integration point and at every nonlinear iteration leads to computational costs several orders of magnitude higher than anhysteretic simulations, making such approaches impractical for design applications. Conversely, simplified models accounting only for magnetic saturation are becoming increasingly inadequate as electrical machine topologies and operating conditions grow in complexity. In this context, machine learning surrogate modeling has emerged as a promising alternative, offering efficient and accurate approximations of complex electromagnetic behaviors. In this paper, a recurrent neural network is trained as a surrogate of a laminated-core material model for an isotropic laminated core, and is integrated into realistic two-dimensional magnetodynamic finite element simulations based on a magnetic vector potential formulation. The proposed approach achieves excellent agreement with the reference laminated-core model while limiting the computational cost to about twice that of an anhysteretic simulation. By training the recurrent neural network on a sufficiently diverse set of artificially generated magnetic field sequences designed to mimic those encountered in electrical machine simulations, the proposed approach can be readily applied across a wide range of finite element simulations. Furthermore, the trained surrogate model is provided as a standalone component that can be easily incorporated into existing computational frameworks. It is publicly available at https://gitlab.onelab.info/getdp/lamnet.

Emerging sustainable materials increasingly rely on engineered hierarchy and microstructure to achieve control of their properties and mechanical behavior. Optimizing these materials with controllable microstructures requires efficient multiscale simulations. Data-driven surrogate models for the microscale can accelerate multiscale simulations, but require large amounts of data even for a fixed microstructure. When a range of microstructures is considered, as is the case in multiscale optimization, even more data is needed to train a surrogate. To overcome this challenge, we condition a hybrid physics-data surrogate on microstructural variables using a hypernetwork. This approach enables accurate predictions of multiscale mechanical behavior for a mycelium-woodchip composite material, even when trained on small datasets. The conditioned surrogate makes multiscale simulations of functionally graded structures tractable, and we validate it against a full FE^2 simulation. We optimize a graded multiscale disk, and reduce the peak stress by 42% compared to one with a random microstructure. Then, we go one step further, conditioning the network directly on manufacturing variables that can have a complex influence on the microstructure. This is a practical route to engineer the microscale for desired macroscale behavior. This contribution highlights the benefits of microarchitectured structures and demonstrates how conditioned surrogate models enable their multiscale optimization, which will accelerate the development and design of future sustainable materials and structures.