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.
Leonid Popryho, Ayoub Sadeghi, Inna Partin-Vaisbandcs.LG cs.AR cs.CE
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.
Deploying heterogeneous AI models concurrently on a shared GPU introduces resource contention that complicates runtime scheduling. While surrogate models avoid costly online benchmarking, their profiling requirements typically grow combinatorially with the number of co-running models, limiting scalability. We propose a MeanField surrogate that predicts per-model performance from local configuration and aggregate GPU state rather than explicitly modeling all joint interactions. Experiments on concurrent LLM and vision workloads across $N \in \{2,3,4,5,6\}$ show high predictive accuracy ($R^2 \approx 0.96$) with an empirical sample budget that grows approximately linearly in $N$, in contrast to the combinatorial cost of fully joint profiling. Integrated into a genetic algorithm scheduler, the surrogate scales to an $N=5$ problem with 78,732 feasible joint configurations, remaining within 0.10% of the exhaustive search with zero SLA violations across eight dynamic workload scenarios, while complete online GA decisions take 26 ms median, about $5\times$ faster than exhaustive surrogate search.
Streaming-potential-mediated transport of viscoelastic fluids has attracted research attention owing to its applications in electrokinetic energy conversion and microfluidic transport. Existing analytical and semi-analytical models in published literature provide valuable physical insights, but require repeated numerical evaluations for exploring large design spaces and identifying the optimal operating conditions. In this work, a surrogate-assisted framework is developed for rapid design optimization of pressure-driven electrokinetic transport of simplified Phan-Thien-Tanner fluids in a slit microchannel. A high-fidelity numerical database is generated over a broad range of governing dimensionless parameters, which includes the zeta potential, the Debye parameter, the Dukhin number, and the viscoelastic parameter. A Machine Learning surrogate model is subsequently trained to accurately approximate the nonlinear relationship between the governing parameters and the streaming potential, while the volumetric flow rate and hydroelectric energy conversion efficiency were calculated from closed form equation by using the streaming potential predicted by the surrogate. This is coupled with a multi-objective optimization strategy to identify operating conditions that simultaneously maximize energy conversion efficiency and volumetric flow rate. The proposed methodology can significantly accelerate parametric exploration compared with repeated numerical simulations across different parameters and provides practical design guidelines for electrokinetic microfluidic devices. The study demonstrates the potential of combining computational fluid mechanics with data-driven surrogate modeling for efficient engineering design and optimization.
Nicholas Wright, Oliver Maclaren, Piaras Kelly +2math.OC stat.ML
In resin transfer moulding, complete saturation of the fibre preform is necessary before the resin front reaches the outlet vent(s), to prevent dry-spot formation. In practice, the flow front rarely advances uniformly due to race-tracking effects. We propose a combined estimation and control strategy to address this issue. We use pressure-sensor data collected during filling to estimate the unknown race-tracking strengths via an iterated extended Kalman filter, and to simultaneously optimise auxiliary gate pressures to prevent the resin from arriving at the vent before complete saturation occurs. To make this approach feasible in real time, we replace the expensive finite element-control volume model with neural network surrogate models. The Bayesian approximation error framework is used to account for the discrepancy between the surrogates and the original model. To make the training of the surrogates feasible with time-dependent control actions, we prove that the flow-front geometry depends only on the time-averaged gate pressures. We demonstrate the methodology on a representative forked geometry, showing that the combined estimation-and-control framework can substantially reduce the number of unfilled nodes at the end of filling compared with an uncontrolled baseline. However, the level of improvement depends strongly on the location and number of auxiliary gates.
Industrial process networks do not maintain a single effective topology while operating: streams are throttled or bypassed, and units move between idle, transition, and active regimes. Models of such systems are typically trained on measured state trajectories while the operating mechanisms that generated them remain latent, and an unconstrained graph network can fit such a trajectory without assigning stable physical meaning to the recovered routing. We address both problems with the Conservative Hybrid Graph Network (CHGN), which learns routing, regime assignment, and removal rates as data-driven surrogates and inserts them into a fixed transport equation, so that the mass balance holds by construction for any predicted routing. CHGN trained on networks of 10-20 nodes transfers zero-shot to unseen graphs of 25-40 nodes without retraining, reaching an RMSE of 2.1e-3 against 6e-2 to 9e-2 for GNN baselines under the same protocol, with a gate MAE of 7.9e-3 and regime accuracy of 94.3% (1.2e-2 and 96.4% respectively on the fixed training topology). On a fluid-mixing pilot plant, CHGN improves on a persistence baseline for held-out physical faults but does not predict manual interventions, for which the governing valve actions are unobserved. The model therefore transfers across process topologies without retraining and exposes the latent mechanisms governing plant behaviour to inspection.
Real-time decision-making for enhanced geothermal systems (EGS) is challenging because long-term production periods involve high-dimensional control spaces and a large number of time-consuming high-fidelity hydrothermal simulations. Reinforcement learning provides a natural framework for state-dependent sequential control, but direct policy training with numerical simulators is computationally expensive. To address this issue, we propose a diffusion-surrogate guided reinforcement learning framework for long-horizon EGS well-control optimization. The reservoir temperature and pressure fields are used as system states, while injection rates are selected as control actions. A learned surrogate environment is constructed using conditional diffusion models to predict the evolution of reservoir temperature and pressure fields and a separate reward model to estimate the corresponding economic return. The surrogate environment is then integrated with Proximal Policy Optimization (PPO) for efficient policy training. Experiments on a fractured EGS benchmark show that the diffusion surrogate can accurately reproduce reservoir-state evolution over multiple control stages. The resulting surrogate-assisted PPO policy achieves competitive well-control performance compared with direct simulator-based PPO and existing optimization methods, while substantially reducing the dependence on expensive high-fidelity simulations. These results demonstrate the potential of diffusion-based surrogate environments for efficient reinforcement learning in geothermal well-control optimization.
Huanshu Zhang, Lei Kang, Yuyan Chen +3physics.optics cs.LG
Metasurface design increasingly requires fast models that can operate across structurally distinct device families, rather than retraining a separate surrogate for every geometry class. Conventional neural network surrogates often depend on fixed-dimensional descriptors, family-specific output formats, and repeated architecture tuning, which limits their scalability across heterogeneous meta-atoms. Here, we present a unified large language model (LLM) workflow for multi-family metasurface modeling and inverse-design. Geometries, design parameters, and optical response channels were converted into a shared instruction-following text format and used to fine-tune Gemma-2-9B across 8 metasurface families. Compared with single-family baselines, the joint model simultaneously predicted the optical responses of all metasurface families while reducing the MSE for each family by an average of 56.5%. The same representation was also used for inverse design. These results show that a shared sequence-based LLM interface can provide a practical route to cross-family metasurface design while reducing the need for task-specific surrogate architectures.
Jaehong Chung, Andrew Lockwood, Jef Caersphysics.geo-ph cs.LG
Three-dimensional probabilistic inversion of time-domain airborne electromagnetic (AEM) data is limited by the cost of the forward solve. Even though one simulation takes only tens of seconds, a Bayesian inversion of a survey of millions of soundings requires of order $10^{10}$ forward evaluations. To address this, we develop a continually learning neural-operator surrogate of the three-dimensional AEM forward operator that replaces the solver inside the Bayesian inversion. We start from the point of view that regardless of what geological prior is specified, Maxwell's laws remain invariant. Secondly, we avoid the limitation of learning on a single prior by continual learning on consecutive priors, which means our surrogate becomes richer as it is applied in future case studies, either by the authors, or by the scientific community. We use a validity check built on ensemble disagreement to divert cases with measurements outside the training range to the solver. Driven by the surrogate, the identical Markov chain Monte Carlo sampler reproduces the full-solver posterior, and its credible intervals cover the truth within 2.6 percentage points. Applied to the 2013 Capricorn TEMPEST survey in Western Australia, the surrogate inverts over two million soundings in seconds, a computation infeasible for the solver. Testing the geological prior against the entire survey costs minutes. The framework delivers uncertainty-quantified conductivity imaging at survey scale, which we believe is essential to perform near real-time mineral-systems targeting with geophysics.
We address the simultaneous prediction of multiple high-dimensional physical fields governed by linear equality constraints, a setting that arises in many real-world applications in physics machine learning. Gaussian process (GP) regression is a widely used surrogate modeling approach due to its effectiveness in small-sample regimes and its ability to provide uncertainty quantification. However, applying GP models in this setting raises two major challenges: the high dimensionality of the discretized output fields and the enforcement of the physical constraint in predictions. For the latter, a common strategy consists in deducing one output from the others via the constraint relation. Through a benchmark, we show that this deductive approach is sensitive to the arbitrary choice of which output to deduce, affecting both predictive accuracy and uncertainty quantification. Consequently, there is a need for an approach that treats all fields symmetrically while strictly respecting the underlying physics. Motivated by these limitations, we propose a robust framework for jointly modeling constrained multi-field data. Our approach first leverages a specific PCA procedure for multi-field data, coined row-wise PCA, which has the interesting property of preserving the constraint in the latent space. Since standard PCA strategies for multi-field data do not preserve such constraints, we investigate theoretically the optimality of the row-wise choice. In a second step, we consider a linearly-constrained multi-output GP approach based on a specific kernel parametrization which is trained on the latent space of row-wise PCA. The proposed framework is validated on a population dynamics problem and on an industrial CFD application, which involves the prediction of Reynolds stress tensor components under the incompressibility constraint.
The Stochastic Simulation Algorithm (SSA), widely considered an exact algorithm for stochastic chemical reaction networks, suffers from high computational cost. In this work, we propose a data-driven effective model that operates on a user-defined coarse time step independent of the underlying microscopic reaction-event scale. This is accomplished by directly approximating the finite-time transition kernel of the continuous-time Markov chain induced by SSA, using a generative machine learning model trained on short bursts of SSA simulation data. The trained model constructs a stochastic propagator that recursively generates statistically consistent trajectories at the constant coarse time step, with significantly reduced computational cost. In this paper, we employ conditional normalizing flow as the stochastic propagator. A comprehensive set of numerical examples is presented to demonstrate the accuracy and efficiency of the proposed method.
Branden Frieden, Ryan Whitehead, M. Keith Ballard +2cs.LG math.NA
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.
Arunav Kumar, Cesar Clauser, Theodore Golfinopoulos +5physics.plasm-ph math-ph stat.ML
In this work, we investigate rapid prediction of the dominant $n{=}0$ vertical instability growth rate in C-Mod and SPARC equilibria, where nonrigid free boundary response models are too slow for control cycle use. Using a Physics Attention Transformer trained on MEQ-FGE-L labels, we predict both the scalar growth rate and the associated two dimensional perturbed toroidal current density. We find mean absolute errors of 5.4~s$^{-1}$ on held out C-Mod equilibria and 12.7~s$^{-1}$ on synthetic SPARC cases, with spatial eigenfunction errors near 5\%. We also compared PAT with operator based ML models : FNO2D and DeepONet, where we found PAT predicts a much lower normalised growth rate error and improved spatial reconstruction. These results indicate that PAT can reproduce MEQ-FGE-L outputs at control relevant latency and could support future studies of growth rate headroom monitoring and proximity aware shape control.
A machine learning-assisted framework for the inverse design of pixelated millimetre-wave patch antennas targeting the 22--30 GHz band is presented. The antenna surface is represented as a 19x23 binary pixel grid on a Rogers RT/duroid 5880 substrate, where each pixel is either metal or empty, with a continuous electrical path from the feed enforced by design. An initial dataset of approximately 6,000 full-wave CST simulations was collected from structured random pixel patterns, of which only around 40% achieved a resonance with |S11| <= -10 dB anywhere in the band, resulting in an imbalanced dataset. To improve simulation efficiency, an XGBoost binary classifier was trained on this data to distinguish resonant from non-resonant patterns before simulation. Using the classifier as a pre-simulation filter, an additional 4,000 patterns were selected and simulated, raising the overall proportion of resonant designs in the combined 10,000-sample dataset from approximately 40% to 52%. A hybrid CNN-BiLSTM forward surrogate was then trained on this augmented dataset to predict the full complex S11 response across 801 frequency points, using a physics-guided composite loss that explicitly emphasises resonance dip accuracy. Finally, an inverse design model was developed that optimises in a compact 64-dimensional latent space using gradient descent to generate pixel patterns matching a desired S11 specification. The results show good agreement between the surrogate-predicted and CST-simulated |S11| responses for the generated designs and demonstrate the feasibility of automatically designing and reconfiguring antenna structures.
Fast and reliable plasma equilibrium prediction is essential for real-time tokamak operation and control, but conventional Grad-Shafranov (GS) solvers are often too costly for real-time deployment. We develop an AI surrogate framework and benchmark five architectures (MLP, CNN, FNO, Transformer, and KAN) on a numerical GS database with 100,000 IID and 10,000 OOD samples. Under a unified protocol, we evaluate accuracy, inference efficiency, model scaling, and robustness. We also establish device-level validation on the EXL-50U tokamak by linking numerical GS solutions, surrogate predictions, and the standard Shape Editor reference to assess simulation-to-device consistency. The surrogates achieve errors of $10^{-3}$-$10^{-2}$ relative to GS solutions, while the GS-to-device discrepancy remains at $10^{-3}$. Transformer gives the best IID accuracy, whereas CNN offers the best balance of accuracy, robustness, and speed, reaching 0.7 ms TensorRT latency. On unseen plasma geometries and parameter regimes, CNN and FNO show the strongest extrapolation stability, with 4%-5% relative $L_2$ error, while models with weaker inductive biases degrade more substantially. Scaling data and model capacity improves interpolation but not necessarily extrapolation, revealing a trade-off between capacity and OOD generalization. Overall, this work provides a systematic, device-consistent benchmark for AI-based GS prediction and practical guidance for selecting reliable surrogates for real-time plasma control and fusion applications.
L. Thümmler, T. Kurodaastro-ph.IM astro-ph.HE cs.LG physics.comp-ph
Learned surrogates for expensive inner solver blocks are a widely pursued route to faster multiphysics simulation. We report a controlled, end-to-end negative result and identify three structural barriers, none of them a deficiency of the network we trained. The testbed is the implicit Newton solve coupling energy-dependent neutrino radiation to matter in a general-relativistic radiation-hydrodynamics code, its most expensive physics routine per call. First, per-call cost and share of runtime are different quantities, and only the second bounds acceleration. An exclusive self-time profile puts the target block at 16.9% of critical-rank wall clock, capping any surrogate at ~1.2x by Amdahl's law. A surrogate 5.8x cheaper per call merely ties the solver, and the configuration stable enough to run without fallback reaches only parity. Second, offline accuracy cannot rank surrogates for deployment: across fourteen networks the pooled Spearman error-versus-survival correlation (rho = +0.73) is a between-family confound that vanishes under control (rho = -0.04). Third, a correct out-of-distribution gate cannot accelerate a loop that leaves its training distribution. We give the break-even deferral fraction in closed form: because the visited states sit 73x off the data manifold, the gate defers 96.8 to 99.7% of cells, almost invariant to surrogate quality. Including its own cost, the gated loop is a 0.94 to 0.96x slowdown. We further separate stability from fidelity: a never-crashing gated run accumulates a linear -19.9% density bias over 6000 steps. The error is a directed, ballistically accumulating bias, not the variance-driven divergence the autoregressive literature targets.
An inner hood panel must meet a deflection target, stay below a stress limit, and hit a mass target. Machine-learned surrogates have made the forward direction, geometry to performance, fast and routine. The inverse direction, producing geometry from a stated requirement, remains largely unaddressed for industrial parts whose design space is organized into discrete topology families rather than a continuous parameterization. This work presents a two-stage pipeline for that inverse problem. A reachability stage determines which topology families can satisfy a given requirement vector. A conditional variational autoencoder then generates point-cloud geometry within a selected family, and a neural-operator surrogate estimates the performance of each candidate. The pipeline is built entirely from public data and freely available compute, and is deployed as an interactive tool. The pipeline works, with qualifications that are reported as primary findings rather than caveats. The surrogate is accurate in aggregate, but its error is comparable to the performance differences it is asked to discriminate, which bounds what can be claimed for any individual generated design. That ratio of surrogate error to within-class signal is argued to be the quantity that determines whether a pipeline of this kind can work at all.
This study demonstrates a rationally enriched Chebyshev (REC) trunk for deep operator network (DeepONet) surrogate models of singularly perturbed and high-Péclet transport problems whose solution profiles are characterized by thin localized boundary or wall layers. The REC trunk combines Chebyshev polynomial dictionary elements with rational dictionary elements constructed using the adaptive Antoulas-Anderson (AAA) algorithm. Over five independent training runs, the resulting REC-trunk DeepONet is evaluated against a vanilla DeepONet and a Chebyshev-trunk DeepONet whose prescribed dictionary consists only of Chebyshev polynomials across three problems whose singular perturbation parameters are diffusion-to-advection ratios: a singularly perturbed scalar boundary-value problem (BVP), the thermal entrance problem with a prescribed wall temperature, and the concentration entrance problem with an absorbing wall. Across the held-out test profiles, the REC-trunk DeepONet improves over the vanilla DeepONet and remains comparable to the Chebyshev-trunk DeepONet in predicting the scalar profile, with its clearest advantage over the Chebyshev-trunk DeepONet appearing when the perturbation parameter lies between $1.00\times10^{-4}$ and $1.78\times10^{-4}$, where it reduces the profile-error metrics by up to $19.5\,\%$ relative to the Chebyshev-trunk DeepONet. In predicting the wall-normal temperature and concentration profiles, the REC-trunk DeepONet reduces the profile-error metrics by up to $60.2\,\%$ and $32.2\,\%$ relative to the vanilla and Chebyshev-trunk DeepONets, respectively, while suppressing artificial near-wall oscillations as the Péclet or mass-transfer Péclet number ranges from $10^{2}$ to $10^{4}$.
Bayesian inference via Markov Chain Monte Carlo (MCMC) provides effective parameter estimation, but its real-time application in complex physical systems is hindered by heavy computational bottlenecks and extreme sensitivity to statistical noise. We address this by proposing a neural-network-based probabilistic surrogate framework for rapid and robust MCMC inference. Using fusion plasma Thomson scattering diagnostics as a challenging, noise-dominated testbed, our approach employs a dual-head architecture to simultaneously estimate the expected physical emission spectrum and the channel-wise intrinsic measurement noise variance. By optimizing a Gaussian Negative Log-Likelihood (GNLL) objective, the learned aleatoric uncertainty dynamically buffers the sampler against pathological shot noise. Evaluations demonstrate that this surrogate framework achieves > 1500x acceleration over exact physical forward models, while simultaneously reducing inference error (RMSE) by >20% compared to standard homoscedastic neural baselines, offering a highly promising paradigm for real-time physical analysis.
This work evaluates surrogate-assisted optimization of a seven-parameter current-excited coil--core benchmark subject to geometric, manufacturing, and separate core and copper mass constraints. A Python--MPh--COMSOL workflow couples a two-dimensional axisymmetric finite-element method (FEM) model to a Matern 5/2 Gaussian-process (GP) probabilistic surrogate. Here, physics-constrained denotes a design problem evaluated by a governing-equation FEM model and restricted by explicit physical, geometric, manufacturing, and material-allocation constraints; it does not denote a physics-informed GP architecture. Sequential Bayesian optimization (BO) ranks candidates using expected improvement (EI), and every reported incumbent is verified by FEM. Five paired runs show that optimizer ranking depends on the available FEM-evaluation budget: EI--BO improves rapidly at small continuation budgets, COBYLA is stronger at the earliest checkpoint, and BOBYQA attains the highest mean terminal response. A retrospective finite-pool study further finds no robust endpoint advantage of EI over posterior-mean ranking on this smooth response surface. The broader result is that early progress, terminal response, information use, and wall-clock cost can favor different methods in simulation-driven design. A selected-design check at a common total current preserves the observed BOBYQA--COBYLA--EI-BO ordering. The conclusions nevertheless remain conditional on this axisymmetric benchmark and do not establish a fixed-current optimum, fixed-power performance, or electrical-efficiency superiority.
Huanshu Zhang, Kegeng Tang, Lei Kang +3physics.optics cs.LG
Metasurfaces have revolutionized the development of photonic devices by enabling unprecedented precision in light manipulation. However, their design processes are often constrained by computationally expensive simulations and complex high-dimensional design spaces. Although deep learning has accelerated the design process by serving as a surrogate model, it remains constrained by task-specific architectures and lacks universal reasoning capabilities. This review surveys how Large Language Models (LLMs) are adding semantic interfaces, code generation, and tool orchestration to established numerical nanophotonic workflows. We first outline the development from classical neural networks to transformer-based models and their applications in nanophotonic design. We then review the emergence of LLM-related methods in nanophotonics and organize them into two operational modes: surrogate models that treat structure-spectrum mapping as a language task, and agentic systems that have been demonstrated to generate code, orchestrate selected simulation steps, and support closed-loop optimization. Furthermore, to identify future cross-disciplinary opportunities, we briefly explore applications of LLMs in research fields such as materials science and wireless communications. This review concludes by looking ahead to the next generation of multimodal foundation models with physical perception capabilities. In this vision, artificial intelligence is evolving from passive tools into active collaborators, participating in autonomous scientific discovery.
This paper develops an adaptive surrogate modeling method for problems with very high-dimensional spatio-temporal outputs. The analysis of spatio-temporal multi-physics systems is computationally expensive and consists of a large number of inputs and outputs. Surrogate models are often constructed to replace the physics-based model to achieve computational efficiency in analyses such as uncertainty quantification and optimization that require many function calls. In order to address the challenge introduced by the high dimensionality of spatio-temporal output, a dimension reduction method is first employed to map the high-dimensional output to a low-dimensional latent space. This is followed by the construction of the surrogate model in the low-dimensional space. The prediction error in the original space, which includes both the reconstruction error and surrogate model error, is evaluated using different error metrics. Based on the prediction accuracy of the surrogate model, new training points are identified for adaptive improvement of the surrogate model. We present a novel adaptive sampling technique that combines exploration and exploitation to improve the surrogate model accuracy with the fewest possible runs of the expensive physics-based model. Thermo-mechanical analysis of a gas turbine engine blade is used to analyze the effectiveness of the proposed method.
High-fidelity finite-element simulations can provide accurate numerical predictions for side-branch resonators, but large simulation datasets are expensive to generate and purely data-driven surrogates may become unreliable when simulation-labelled data are scarce. This study develops an analytical-prior learning framework that reuses a low-cost analytical model to improve data efficiency under limited high-fidelity simulation budgets. Two complementary routes are considered. When the analytical model remains available at inference, it is retained as an explicit baseline and the simulation data are used to learn only the analytical-to-simulation discrepancy. When a self-contained predictor is required, the analytical mapping is first distilled from abundant low-cost evaluations into a learned prior and then calibrated with the limited simulation data. The framework is evaluated on rectangular side-branch Helmholtz resonators using 86 simulation-labelled geometries and 8,998 non-overlapping analytical-only geometries. The analytical model achieved a mean absolute error (MAE) of 1.333 Hz. Direct support vector regression (SVR) achieved 3.375 Hz, while residual SVR reduced the MAE to 0.426 Hz. A direct multilayer perceptron (MLP) achieved 1.109 Hz, whereas analytical-prior pretraining reduced the error to 0.556 Hz with frozen-prior residual adaptation and 0.371 Hz with full-model fine-tuning. Across training budgets of 20 to 70 simulation-labelled cases, both analytical correction and analytical-prior pretraining consistently improved data efficiency relative to direct learning. These results show that analytical prior information can substantially improve high-fidelity prediction when simulation data are scarce, with explicit correction and prior distillation serving complementary deployment needs.
Haoguang Wang, Huy Hoang Le, Akhila Kandivalasa +3cs.LG eess.SY
This paper proposes a Mamba surrogate model with mixture-of-experts (MoE) routing to represent the transient dynamics of inverter-based resources. A Mamba surrogate model is a predictive machine learning model built on the Mamba architecture. MoE routing uses a router network to assign data-dependent weights to specialized subnetworks (experts). The resulting Mamba--MoE surrogate can perform two tasks: (i) closed-loop simulation and (ii) measurement-window forecasting of inverter transients. A single Mamba backbone with task conditioning and expert routing serves both tasks, replacing two separate specialists. Task-matched objectives fit each prediction form, and an adaptive conformal layer provides prediction intervals for both tasks. For the considered grid-following inverter, the unified surrogate model remains in the same low-error regime as a Mamba specialist pair while using 13% fewer parameters. The prediction intervals achieve 94--96% empirical mean marginal coverage across the two tasks. For transient dynamics---that is, beyond the vicinity of an equilibrium point---our surrogate model with MoE routing yields lower errors across all outputs in both tasks compared to a shared Mamba backbone without expert routing. A controller hardware-in-the-loop simulation validates our results and shows that adapting only the shared output head with limited measured data reduces held-out forecasting error.
Network-level maintenance planning requires repeated evaluations of equilibrium traffic flows under road capacity reductions. While equilibrium traffic assignment models are well established, their repeated solution quickly becomes computationally prohibitive and challenging to embed within maintenance scheduling problems. This paper investigates data-driven surrogate models that approximate equilibrium arc flows directly from origin-destination demand, using optimization-based equilibrium solutions as ground truth. A real-world case study based on traffic data from the Newark, New Jersey area demonstrates the effectiveness of the proposed approach as a scalable building block for future maintenance scheduling frameworks.
Yu Liu, Jan Kronqvist, Fabricio Oliveiramath.OC cs.LG
Embedding trained neural networks as surrogates within optimisation problems is an established practice in operations research. The prevailing approach uses feedforward neural networks (FNNs) with ReLU activations, whose piecewise-linear structure admits an exact but computationally intensive mixed-integer programming (MIP) reformulation as the networks grow. We advocate input convex neural networks (ICNNs) as structurally superior surrogates when the underlying response is approximately convex or concave. The convex architecture offers two computational advantages. First, the ICNN-MIP formulation tends to yield a tighter linear programming (LP) relaxation than its FNN-MIP counterpart, with no integrality gap in favourable instances. Second, ICNNs uniquely admit an LP-based reformulation via epigraph representations of ReLU activations, though this embedding is not always exact. When it is not, we exploit the properties of ICNNs to construct the strongest continuous relaxation over box domains, namely, the convex hull of the ICNN's graph, bounded below by the epigraph and above by the concave envelope; this construction is tractable under input convexity but hard for general ReLU networks. On this basis, we develop a branch-and-bound algorithm that builds this relaxation at each node, branches directly on input variables rather than intermediate variables as in MIP reformulations, and terminates at the root node whenever the epigraph embedding is valid. Case studies on humanitarian food aid, oil well routing, and wine blending show that ICNN surrogates match FNN accuracy and deliver gains in solve time and scalability, supporting ICNN as the default surrogate when the underlying function is convex, concave, or well-approximated as such.
Mohammad Sadegh Eshaghi, Yizheng Wang, Navid Valizadeh +2cs.LG physics.flu-dyn
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.
Kai Dahms, Eilien Heinrich, Jochen Schmid +3cs.LG cs.CE
The development of nanotherapeutics often involves extensive empirical optimization due to the sensitivity of nanoparticle properties, such as size and polydispersity index (PDI), to minor changes in process parameters. Factors like formulation concentration, flow rates, and mixing ratios can significantly influence clinical efficacy and therapeutic outcomes. The absence of predictive mathematical frameworks has made iterative experimental screening necessary, increasing both costs and development time. This study introduces and validates a predictive modeling approach based on shape constraints, aiming to enhance the estimation of nanoparticle characteristics across various process conditions. Using controlled microfluidic methods, liposomes and lipid nanoparticles were systematically prepared under varying lipid concentrations, flow rates, and aqueous-to-organic mixing ratios. The shape-constrained model, informed by both experimental data and expert knowledge, was subsequently validated for a pharmaceutical application using minimal empirical data. Results reveal that shape-constrained modeling facilitates accurate prediction of nanoparticle size and dispersity, reducing the need for extensive experimental workflows. This framework supports rational and efficient process development for manufacturing nanomedicine systems.
Isabela D. Rodrigues, Seymour M. J. Spence, Henrique M. Kroetz +1cs.LG stat.CO stat.ML
Metamodels are instrumental in reducing the computational burden associated with nested reliability analyses and optimization loops in Performance-Based Risk Optimization (PBRO) of structures under stochastic loads. In this context, stochastic emulators are particularly useful because they approximate response distributions while accounting for the intrinsic stochasticity of the simulator. Among these methods, Stochastic Polynomial Chaos Expansion (SPCE) is especially attractive because it does not require replications of nonlinear analyses at fixed input conditions. However, SPCE may present limitations in accurately representing extreme responses in the tails of structural response distributions. To address this limitation, this study proposes a framework that combines Generalized Stratified Sampling (GSS) with SPCE. The GSS scheme partitions the input space into strata according to the intensity of the hazard, improving the representation of extreme responses, while independent SPCE emulators are trained within each stratum. The conditional exceedance probabilities estimated in each stratum are then recombined using the total probability theorem to evaluate the probabilistic constraints. The proposed GSS-SPCE framework is applied to the optimal design of buckling-restrained brace cross-sectional areas in a two-story steel building. The objective is to minimize the initial construction cost while satisfying prescribed probabilistic performance constraints. Results show that the proposed framework accurately estimates structural response distributions, including their tail regions, while substantially reducing the number of nonlinear model evaluations required for PBRO.
Predicting underwater acoustic transmission loss rapidly and accurately is crucial for real-time ocean acoustic applications. While Fourier Neural Operators (FNO) have emerged as powerful surrogate models due to their global receptive fields, they suffer from spectral bias. The frequency truncation mechanism in FNO filters out high-frequency components, resulting in over-smoothed predictions that fail to capture fine-grained interference patterns. To overcome this limitation, this paper proposes a Spectral-Spatial Residual Learning (S2RL) framework. S2RL decomposes the prediction task into a coarse-to-fine process: a spectral Global Propagator first generates a globally consistent prediction, and a spatial Local Refiner subsequently recovers the high-frequency residuals. Experimental results on a South China Sea dataset show that the proposed method significantly outperforms FNO baselines while maintaining millisecond-level inference speeds.