Neural Surrogate Modeling

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Overview

Neural surrogate modeling replaces repeated calls to expensive simulators with learned approximations of physical fields, system dynamics, or quantities of interest, making tasks such as design search, control, and Bayesian inference more practical. Common approaches include neural operators for PDE solution maps, graph neural networks for meshes and networks, reduced-order latent models, and physics-informed or hybrid models that combine learned components with governing equations. Researchers also use multi-fidelity training, active learning, and probabilistic models to reduce data needs and estimate uncertainty. A central challenge is that good one-step or in-distribution accuracy does not guarantee stable long rollouts, reliable extrapolation, physical consistency, or improved downstream decisions; classical solvers remain important when stringent accuracy and verification are required.

Latest papers

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418 papers45 papers in the last four weeks, down 15% on the four weeks before. 0.3% of all new papers.

Mar 18, 2026

Towards Infinitely Long Neural Simulations: Self-Refining Neural Surrogate Models for Dynamical Systems

Recent advances in autoregressive neural surrogate models have enabled orders-of-magnitude speedups in simulating dynamical systems. However, autoregressive models are generally prone to distribution drift: compounding errors in autoregressive rollouts that severely degrade generation quality over long time horizons. Existing work attempts to address this issue by implicitly leveraging the inherent trade-off between short-time accuracy and long-time consistency through hyperparameter tuning. In this work, we introduce a unifying mathematical framework that makes this tradeoff explicit, formalizing and generalizing hyperparameter-based strategies in existing approaches. Within this framework, we propose a robust, hyperparameter-free model implemented as a conditional diffusion model that balances short-time fidelity with long-time consistency by construction. Our model, Self-refining Neural Surrogate model (SNS), can be implemented as a standalone model that refines its own autoregressive outputs or as a complementary model to existing neural surrogates to ensure long-time consistency. We also demonstrate the numerical feasibility of SNS through high-fidelity simulations of complex dynamical systems over arbitrarily long time horizons.

Qi Liu, Laure Zanna, Joan Bruna

Courant Institute School of Mathematics, Computing, and Data Science, New York University, USA.

Neural Surrogate ModelingAutoregressive ModelingDynamical SystemsDiffusion Models
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Mar 18, 2026

Rapid Neural Network Prediction of Linear Block Copolymer Free Energies

Free energies are fundamental quantities governing phase behavior and thermodynamic stability in polymer systems, yet their accurate computation often requires extensive simulations and post-processing techniques such as the Bennett Acceptance Ratio (BAR). While BAR provides reliable estimates when applied between closely related thermodynamic states, evaluating free energies across large changes in interaction strength typically requires a sequence of intermediate simulations to maintain sufficient phase-space overlap, substantially increasing computational cost. In this work we develop a machine learning framework for rapidly predicting excess free energies of linear diblock copolymer systems from simulation-derived energetic descriptors. Using dissipative particle dynamics simulations of freely-jointed chain polymers, we construct a dataset of per-chain energetic statistics, including heterogeneous interaction energies, homogeneous interaction energies, and bonded spring energies, and train feed-forward neural networks to learn the relationship between these descriptors and free energies computed using a stratified BAR procedure. The resulting models accurately reproduce the reference free energies across a range of chain lengths, compositions, and densities, including polymer architectures held out from training. In regimes where direct, brute-force BAR estimates become unreliable due to poor phase-space overlap, the neural network predictions remain consistent with the reference values. These results demonstrate that physically informed machine learning models can serve as efficient surrogates for expensive free-energy calculations and provide a promising approach for accelerating thermodynamic analysis of polymer systems.

Ian Chen, Alfredo Alexander-Katz

Department of Materials Science and Engineering Massachusetts Institute of Technology Cambridge, MA 02139

Free Energy CalculationPolymer Property PredictionNeural Surrogate ModelingMaterials Science
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Mar 17, 2026

A scalable neural bundle map for multiphysics prediction in lithium-ion battery across varying configurations

Efficient and accurate prediction of Multiphysics evolution across diverse cell geometries is fundamental to the design, management and safety of lithium-ion batteries. However, existing computational frameworks struggle to capture the coupled electrochemical, thermal, and mechanical dynamics across diverse cell geometries and varying operating conditions. Here, we present a Neural Bundle Map (NBM), a mathematically rigorous framework that reformulates multiphysics evolution as a bundle map over a geometric base manifold. This approach enables the complete decoupling of geometric complexity from underlying physical laws, ensuring strong operator continuity across varying domains. Our framework achieves high-fidelity spatiotemporal predictions with a normalized mean absolute error of less than 1% across varying configurations, while maintaining stability during long-horizon forecasting far beyond the training window and reducing computational costs by two orders of magnitude compared with conventional solvers. Leveraging this capability, we rapidly explored a vast configurational space to identify an optimal battery design that yields a 38% increase in energy density while adhering to thermal safety constraints. Furthermore, the NBM demonstrates remarkable scalability to multi-cell systems through few-shot transfer learning, providing a foundational paradigm for the intelligent design and real-time monitoring of complex energy storage infrastructures.

Zhiwei Zhao, Changqing Liu, Jie Lin +4

College of Mechanical and Electrical Engineering, Nanjing University of Aeronautics and Astronautics, Nanjing, 210016, China · School of Mechanical and Aerospace Engineering, Queen's University Belfast, Belfast BT9 5AH, UK

Multiphysics SimulationNeural Surrogate ModelingLithium-Ion BatteriesPDE Surrogate ModelingPhysics-Based Simulation
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Mar 17, 2026

Deep Learning-Driven Black-Box Doherty Power Amplifier with Pixelated Output Combiner and Extended Efficiency Range

This article presents a deep learning-driven inverse design methodology for Doherty power amplifiers (PA) with multi-port pixelated output combiner networks. A deep convolutional neural network (CNN) is developed and trained as an electromagnetic (EM) surrogate model to accurately and rapidly predict the S-parameters of pixelated passive networks. By leveraging the CNN-based surrogate model within a blackbox Doherty framework and a genetic algorithm (GA)-based optimizer, we effectively synthesize complex Doherty combiners that enable an extended back-off efficiency range using fully symmetrical devices. As a proof of concept, we designed and fabricated two Doherty PA prototypes incorporating three-port pixelated combiners, implemented with GaN HEMT transistors. In measurements, both prototypes demonstrate a maximum drain efficiency exceeding 74% and deliver an output power surpassing 44.1 dBm at 2.75 GHz. Furthermore, a measured drain efficiency above 52% is maintained at the 9-dB back-off power level for both prototypes at the same frequency. To evaluate linearity and efficiency under realistic signal conditions, both prototypes are tested using a 20-MHz 5G new radio (NR)-like waveform exhibiting a peak-to-average power ratio (PAPR) of 9.0 dB. After applying digital predistortion (DPD), each design achieves an average power added efficiency (PAE) above 51%, while maintaining an adjacent channel leakage ratio (ACLR) better than -60.8 dBc.

Han Zhou, Haojie Chang, David Widen

Tampere University, 33720 Tampere, Finland · Chalmers University of Technology, 41296 Gothenburg, Sweden

Neural Surrogate ModelingInverse Design
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Mar 16, 2026

A Kolmogorov-Arnold Surrogate Model for Chemical Equilibria: Application to Solid Solutions

The computational cost of geochemical solvers is a challenging matter. For reactive transport simulations, where chemical calculations are performed up to billions of times, it is crucial to reduce the total computational time. Existing publications have explored various machine-learning approaches to determine the most effective data-driven surrogate model. In particular, multilayer perceptrons are widely employed due to their ability to recognize nonlinear relationships. In this work, we focus on the recent Kolmogorov-Arnold networks, where learnable spline-based functions replace classical fixed activation functions. This architecture has achieved higher accuracy with fewer trainable parameters and has become increasingly popular for solving partial differential equations. First, we train a surrogate model based on an existing cement system benchmark. Then, we move to an application case for the geological disposal of nuclear waste, i.e., the determination of radionuclide-bearing solids solubilities. To the best of our knowledge, this work is the first to investigate co-precipitation with radionuclide incorporation using data-driven surrogate models, considering increasing levels of thermodynamic complexity from simple mechanical mixtures to non-ideal solid solutions of binary (Ba,Ra)SO4_4 and ternary (Sr,Ba,Ra)SO4_4 systems. On the cement benchmark, we demonstrate that the Kolmogorov-Arnold architecture outperforms multilayer perceptrons in both absolute and relative error metrics, reducing them by 62% and 59%, respectively. On the binary and ternary radium solid solution models, Kolmogorov-Arnold networks maintain median prediction errors near 1×10−31\times10^{-3}. This is the first step toward employing surrogate models to speed up reactive transport simulations and optimize the safety assessment of deep geological waste repositories.

Leonardo Boledi, Dirk Bosbach, Jenna Poonoosamy

Institute of Fusion Energy and Nuclear Waste Management (IFN-2), Forschungszentrum Jülich GmbH

Neural Surrogate ModelingKolmogorov-Arnold NetworksComputational Materials Science
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Mar 15, 2026

Windowed Fourier Propagator: A Frequency-Local Neural Operator for Wave Equations in Inhomogeneous Media

Wave equations are fundamental to describing a vast array of physical phenomena, yet their simulation in inhomogeneous media poses a computational challenge due to the highly oscillatory nature of the solutions. To overcome the high costs of traditional solvers, we propose the Windowed Fourier Propagator (WFP), a novel neural operator that efficiently learns the solution operator. The WFP's design is rooted in the physical principle of frequency locality, where wave energy scatters primarily to adjacent frequencies. By learning a set of compact, localized propagators, each mapping an input frequency to a small window of outputs, our method avoids the complexity of dense interaction models and achieves computational efficiency. Another key feature is the explicit preservation of superposition, which enables remarkable generalization from simple training data (e.g., plane waves) to arbitrary, complex wave states. We demonstrate that the WFP provides an explainable, efficient and accurate framework for data-driven wave modeling in complex media.

Yiyang Cai, Zixuan Qiu, Yunlu Shu +4

School of Mathematical Sciences, Fudan University, Shanghai, 200433, China · Shanghai Center for Mathematical Sciences, Fudan University, Shanghai, 200438, China · Center for Applied Mathematics, Fudan University, Shanghai, 200438, China

PDE Operator LearningNeural OperatorsNeural Surrogate ModelingFourier Neural Operator
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Mar 13, 2026

Surrogates for Physics-based and Data-driven Modelling of Parametric Systems: Review and New Perspectives

Surrogate models provide compact relations between user-defined input parameters and output quantities of interest, enabling the efficient evaluation of complex parametric systems in many-query settings. Such capabilities are essential in a wide range of applications, including optimisation, control, data assimilation, uncertainty quantification, and emerging digital twin technologies in various fields such as manufacturing, personalised healthcare, smart cities, and sustainability. This article reviews established methodologies for constructing surrogate models exploiting either knowledge of the governing laws and the dynamical structure of the system (physics-based) or experimental observations (data-driven), as well as hybrid approaches combining these two paradigms. By revisiting the design of a surrogate model as a functional approximation problem, existing methodologies are reviewed in terms of the choice of (i) a reduced basis and (ii) a suitable approximation criterion. The paper reviews methodologies pertaining to the field of Scientific Machine Learning, and it aims at synthesising established knowledge, recent advances, and new perspectives on: dimensionality reduction, physics-based, and data-driven surrogate modelling based on proper orthogonal decomposition, proper generalised decomposition, and artificial neural networks; multi-fidelity methods to exploit information from sources with different fidelities; adaptive sampling, enrichment, and data augmentation techniques to enhance the quality of surrogate models.

Matteo Giacomini, Pedro Díez

Laboratori de Càlcul Numeric (LaCàN), E.T.S. de Ingeniería de Caminos, Canales y Puertos, Universitat Politècnica de Catalunya - BarcelonaTech (UPC), Barcelona, Spain. · Centre Internacional de Mètodes Numèrics en Enginyeria (CIMNE), Barcelona, Spain.

Surrogate ModelingReduced-Order ModelingNeural Surrogate ModelingDimensionality ReductionMultifidelity ModelingAdaptive Sampling
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Mar 12, 2026

Learning Pore-scale Multiphase Flow from 4D Velocimetry

Multiphase flow in porous media underpins subsurface energy and environmental technologies, including geological CO2_2 storage and underground hydrogen storage, yet pore-scale dynamics in realistic three-dimensional materials remain difficult to characterize and predict. Here we introduce a multimodal learning framework that infers multiphase pore-scale flow directly from time-resolved four-dimensional (4D) micro-velocimetry measurements. The model couples a graph network simulator for Lagrangian tracer-particle motion with a 3D U-Net for voxelized interface evolution. The imaged pore geometry serves as a boundary constraint to the flow velocity and the multiphase interface predictions, which are coupled and updated iteratively at each time step. Trained autoregressively on experimental sequences in capillary-dominated conditions (Ca≈10−6Ca\approx10^{-6}), the learned surrogate captures transient, nonlocal flow perturbations and abrupt interface rearrangements (Haines jumps) over rollouts spanning seconds of physical time, while reducing hour-to-day--scale direct numerical simulations to seconds of inference. By providing rapid, experimentally informed predictions, the framework opens a route to ''digital experiments'' to replicate pore-scale physics observed in multiphase flow experiments, offering an efficient tool for exploring injection conditions and pore-geometry effects relevant to subsurface carbon and hydrogen storage.

Chunyang Wang, Linqi Zhu, Yuxuan Gu +9

Department of Earth Science and Engineering, Imperial College London. · Department of Geology, Ghent University. · Department of Energy Science and Engineering, Stanford University. +2

Porous Media FlowComputational Fluid DynamicsNeural Surrogate ModelingMultimodal Learning
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Mar 12, 2026

FloeNet: A mass-conserving global sea ice emulator that generalizes across climates

We introduce FloeNet, a machine-learning emulator trained on the Geophysical Fluid Dynamics Laboratory global sea ice model, SIS2. FloeNet is a mass-conserving model, emulating 6-hour mass and area budget tendencies related to sea ice and snow-on-sea-ice growth, melt, and advection. We train FloeNet using simulated data from a reanalysis-forced ice-ocean simulation and test its ability to generalize to pre-industrial control and 1% CO2 climates. FloeNet outperforms a non-conservative model at reproducing sea ice and snow-on-sea-ice mean state, trends, and inter-annual variability, with volume anomaly correlations above 0.96 in the Antarctic and 0.76 in the Arctic, across all forcings. FloeNet also produces the correct thermodynamic vs dynamic response to forcing, enabling physical interpretability of emulator output. Finally, we show that FloeNet outputs high-fidelity coupling-related variables, including ice-surface skin temperature, ice-to-ocean salt flux, and melting energy fluxes. We hypothesize that FloeNet will improve polar climate processes within existing atmosphere and ocean emulators.

William Gregory, Mitchell Bushuk, James Duncan +8

Atmospheric and Oceanic Sciences Program, Princeton University, NJ, USA · Geophysical Fluid Dynamics Laboratory, NOAA, Princeton, NJ, USA · Allen Institute for Artificial Intelligence (Ai2), Seattle, USA +1

Climate ModelingClimate EmulationNeural Surrogate Modeling
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Mar 12, 2026

Deep Learning-Based Metamodeling of Nonlinear Stochastic Dynamic Systems under Parametric and Predictive Uncertainty

Modeling high-dimensional, nonlinear dynamic structural systems under natural hazards presents formidable computational challenges, especially when simultaneously accounting for uncertainties in external loads and structural parameters. Studies have successfully incorporated uncertainties related to external loads from natural hazards, but few have simultaneously addressed loading and parameter uncertainties within structural systems while accounting for prediction uncertainty of neural networks. To address these gaps, three metamodeling frameworks were formulated, each coupling a feature-extraction module implemented through a multi-layer perceptron (MLP), a message-passing neural network (MPNN), or an autoencoder (AE) with a long short-term memory (LSTM) network using Monte Carlo dropout and a negative log-likelihood loss. The resulting architectures (MLP-LSTM, MPNN-LSTM, and AE-LSTM) were validated on two case studies: a multi-degree-of-freedom Bouc-Wen system and a 37-story fiber-discretized nonlinear steel moment-resisting frame, both subjected to stochastic seismic excitation and structural parameter uncertainty. All three approaches achieved low prediction errors: the MLP-LSTM yielded the most accurate results for the lower-dimensional Bouc-Wen system, whereas the MPNN-LSTM and AE-LSTM provided superior performance on the more complex steel-frame model. Moreover, a consistent correlation between predictive variance and actual error confirms the suitability of these frameworks for active-learning strategies and for assessing model confidence in structural response predictions.

Haimiti Atila, Seymour M. J. Spence

Department of Civil and Environmental Engineering, University of Michigan, Ann Arbor, MI 48109, USA

Neural Surrogate ModelingUncertainty QuantificationStructural Mechanics
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Mar 12, 2026

Inverse Neural Operator for ODE Parameter Optimization

We propose the Inverse Neural Operator (INO), a two-stage framework for recovering hidden ODE parameters from sparse, partial observations. In Stage 1, a Conditional Fourier Neural Operator (C-FNO) with cross-attention learns a differentiable surrogate that reconstructs full ODE trajectories from arbitrary sparse inputs, suppressing high-frequency artifacts via spectral regularization. In Stage 2, an Amortized Drifting Model (ADM) learns a kernel-weighted velocity field in parameter space, transporting random parameter initializations toward the ground truth without backpropagating through the surrogate, avoiding the Jacobian instabilities that afflict gradient-based inversion in stiff regimes. Experiments on a real-world stiff atmospheric chemistry benchmark (POLLU, 25 parameters) and a synthetic Gene Regulatory Network (GRN, 40 parameters) show that INO outperforms gradient-based and amortized baselines in parameter recovery accuracy while requiring only 0.23s inference time, a 487x speedup over iterative gradient descent.

Zhi-Song Liu, Wenqing Peng, Helmi Toropainen +5

Department of Computational Engineering, Lappeenranta-Lahti University of Technology, Lahti, Finland · Atmospheric Modelling Center Lahti (AMC-Lahti), Finland · University of Helsinki, Helsinki, Finland +3

Parameter EstimationOrdinary Differential EquationsNeural OperatorsLearning to OptimizeNeural Surrogate Modeling
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Mar 11, 2026

Differentiable Thermodynamic Phase-Equilibria for Machine Learning

Accurate prediction of phase equilibria remains a central challenge in chemical engineering. Physics-consistent machine learning methods that incorporate thermodynamic structure into neural networks have recently shown strong performance for activity-coefficient modeling. However, extending such approaches to equilibrium data arising from an extremum principle, such as liquid-liquid equilibria, remains difficult. Here we present DISCOMAX, a differentiable algorithm for phase-equilibrium calculation that guarantees thermodynamic consistency at both training and inference, only subject to a user-specified discretization. The method combines discrete enumeration of feasible phase states with masked softmax aggregation in the backward pass, with the propagation of the true equilibrium state in the forward pass, using a straight-through gradient estimator to enable physics-consistent end-to-end learning of neural \gls{gE}-models. We show that this approach bears analogy to statistical thermodynamics, and we evaluate it on binary liquid-liquid equilibrium data where it outperforms existing surrogate-based methods, while offering a general framework for learning from different kinds of equilibrium data.

Karim K. Ben Hicham, Moreno Ascani, Jan G. Rittig +1

RWTH Aachen University, Process Systems Engineering (AVT.SVT), 52074 Aachen, Germany · Forschungszentrum Jülich GmbH, Institute of Climate and Energy Systems ICE-1: Energy Systems Engineering, 52425 Jülich, Germany · JARA-ENERGY, 52056 Aachen, Germany

Scientific MLDifferentiable ProgrammingNeural Surrogate Modeling
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Mar 11, 2026

Factorized Neural Implicit DMD for Parametric Dynamics

A data-driven, model-free approach to modeling the temporal evolution of physical systems mitigates the need for explicit knowledge of the governing equations. Even when physical priors such as partial differential equations are available, such systems often reside in high-dimensional state spaces and exhibit nonlinear dynamics, making traditional numerical solvers computationally expensive and ill-suited for real-time analysis and control. Consider the problem of learning a parametric flow of a dynamical system: with an initial field and a set of physical parameters, we aim to predict the system's evolution over time in a way that supports long-horizon rollouts, generalization to unseen parameters, and spectral analysis. We propose a physics-coded neural field parameterization of the Koopman operator's spectral decomposition. Unlike a physics-constrained neural field, which fits a single solution surface, and neural operators, which directly approximate the solution operator at fixed time horizons, our model learns a factorized flow operator that decouples spatial modes and temporal evolution. This structure exposes underlying eigenvalues, modes, and stability of the underlying physical process to enable stable long-term rollouts, interpolation across parameter spaces, and spectral analysis. We demonstrate the efficacy of our method on a range of dynamics problems, showcasing its ability to accurately predict complex spatiotemporal phenomena while providing insights into the system's dynamic behavior.

Siyuan Chen, Zhecheng Wang, Yixin Chen +4

Department of Computer Science, University of British Columbia, Vancouver, Canada · Department of Computer Science, University of Toronto, Toronto, Canada

Dynamical SystemsNeural Surrogate ModelingDynamic Mode DecompositionKoopman Operator LearningImplicit Neural Representations
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Mar 11, 2026

MCMC Informed Neural Emulators for Uncertainty Quantification in Dynamical Systems

Neural networks are a commonly used approach to replace physical models with computationally cheap surrogates. Parametric uncertainty quantification can be included in training, assuming that an accurate prior distribution of the model parameters is available. Here we study the common opposite situation, where direct screening or random sampling of model parameters leads to exhaustive training times and evaluations at unphysical parameter values. Our solution is to decouple uncertainty quantification from network architecture. Instead of sampling network weights, we introduce the model-parameter distribution as an input to network training via Markov chain Monte Carlo (MCMC). In this way, the surrogate achieves the same uncertainty quantification as the underlying physical model, but with substantially reduced computation time. The approach is fully agnostic with respect to the neural network choice. In our examples, we present a quantile emulator for prediction and a novel autoencoder-based ODE network emulator that can flexibly estimate different trajectory paths corresponding to different ODE model parameters. Moreover, we present a mathematical analysis that provides a transparent way to relate potential performance loss to measurable distribution mismatch.

Heikki Haario, Zhi-Song Liu, Martin Simon +1

Lappeenranta-Lahti University of Technology LUT, Lahti, Finland · Frankfurt University of Applied Sciences, Frankfurt am Main, Germany · University of Huddersfield, Huddersfield, United Kingdom

Ordinary Differential EquationsUncertainty QuantificationNeural Surrogate ModelingDynamical Systems
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Mar 11, 2026

A Learning-Based Superposition Operator for Non-Renewal Arrival Processes in Queueing Networks

The superposition of arrival processes is a fundamental yet analytically intractable operation in queueing networks when inputs are general non-renewal streams. Classical methods either reduce merged flows to renewal surrogates, rely on computationally prohibitive Markovian representations, or focus solely on mean-value performance measures. We propose a scalable data-driven superposition operator that maps low-order moments and autocorrelation descriptors of multiple arrival streams to those of their merged process. The operator is a deep learning model trained on synthetically generated Markovian Arrival Processes (MAPs), for which exact superposition is available, and learns a compact representation that accurately reconstructs the first five moments and short-range dependence structure of the aggregate stream. Extensive computational experiments demonstrate uniformly low prediction errors across heterogeneous variability and correlation regimes, substantially outperforming classical renewal-based approximations. When integrated with learning-based modules for departure-process and steady-state analysis, the proposed operator enables decomposition-based evaluation of feed-forward queueing networks with merging flows. The framework provides a scalable alternative to traditional analytical approaches while preserving higher-order variability and dependence information required for accurate distributional performance analysis.

Eliran Sherzer

Industrial Engineering, Ariel University, Ramat HaGolan St 65, Ariel, 4070000, Israel.

Queueing TheoryTemporal Point ProcessesNeural Surrogate Modeling
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Mar 11, 2026

Surrogate models for nuclear fusion with parametric Shallow Recurrent Decoder Networks: applications to magnetohydrodynamics

Magnetohydrodynamic (MHD) effects play a key role in the design and operation of nuclear fusion systems, where electrically conducting fluids (such as liquid metals or molten salts in reactor blankets) interact with magnetic fields of varying intensity and orientation, which affect the resulting flow. The numerical resolution of MHD models involves highly nonlinear multiphysics systems of equations and can become computationally expensive, particularly in multi-query, parametric, or real-time contexts. This work investigates a fully data-driven framework for MHD state reconstruction that combines dimensionality reduction via Singular Value Decomposition (SVD) with the SHallow REcurrent Decoder (SHRED), a neural network architecture designed to recover the full spatio-temporal state from sparse time-series measurements of a limited number of observables. The methodology is applied to a parametric MHD test case involving compressible lead-lithium flow in a stepped channel subjected to thermal gradients and magnetic fields spanning a broad range of intensities. To improve efficiency, the full-order dataset is first compressed using SVD, yielding a reduced representation used as reference truth for training. Only temperature measurements from three sensors are provided as input, while the network reconstructs the full fields of velocity, pressure, and temperature. To assess robustness with respect to sensor placement, thirty randomly generated sensor configurations are tested in ensemble mode. Results show that SHRED accurately reconstructs the full MHD state even for magnetic field intensities not included in the training set. These findings demonstrate the potential of SHRED as a computationally efficient surrogate modeling strategy for fusion-relevant multiphysics problems, enabling low-cost state estimation with possible applications in real-time monitoring and control.

M. Lo Verso, C. Introini, E. Cervi +3

Department of Energy, Politecnico di Milano, Milano, 20133, Italy · MATHEP Group, Dept. of Energy "Galileo Ferraris", Politecnico di Torino, Torino, Italy · Autodesk Research, 6 Agar Street, London UK +1

MagnetohydrodynamicsNeural Surrogate ModelingReduced-Order ModelingComputational Fluid DynamicsRecurrent Neural Networks
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Mar 10, 2026

A neural operator for predicting vibration frequency response curves from limited data

In the design of engineered components, rigorous vibration testing is essential for performance validation and identification of resonant frequencies and amplitudes encountered during operation. Performing this evaluation numerically via machine learning has great potential to accelerate design iteration and make testing workflows more efficient. However, dynamical systems are conventionally difficult to solve via machine learning methods without using physics-based regularizing loss functions. To properly perform this forecasting task, a structure that has an inspectable physical obedience can be devised without the use of regularizing terms from first principles. The method employed in this work is a neural operator integrated with an implicit numerical scheme. This architecture enables operators to learn of the underlying state-space dynamics from limited data, allowing generalization to untested driving frequencies and initial conditions. This network can infer the system's global frequency response by training on a small set of input conditions. As a foundational proof of concept, this investigation verifies the machine learning algorithm with a linear, single-degree-of-freedom system, demonstrating implicit obedience of dynamics. This approach demonstrates 99.87% accuracy in predicting the Frequency Response Curve (FRC), forecasting the frequency and amplitude of linear resonance training on 7% of the bandwidth of the solution. By training machine learning models to internalize physics information rather than trajectory, better generalization accuracy can be realized, vastly improving the timeframe for vibration studies on engineered components.

D. Bluedorn, A. Badawy, B. E. Saunders +2

Department of Mechanical and Aerospace Engineering, New Mexico State University, Las Cruces, NM 88003, USA. · Knight Foundation School of Computing and Information Science, Florida International University, Miami, FL 33199, USA. · Sandia National Laboratories, Albuquerque, NM 87123, USA.

Neural Surrogate ModelingNeural OperatorsStructural MechanicsSystem Identification
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Mar 9, 2026

NN-OpInf: an operator inference approach using structure-preserving composable neural networks

We propose neural network operator inference (NN-OpInf): a structure-preserving, composable, and minimally restrictive operator inference framework for the non-intrusive reduced-order modeling of dynamical systems. The approach learns latent dynamics from snapshot data, enforcing local operator structure such as skew-symmetry, (semi-)positive definiteness, and gradient preservation, while also reflecting complex dynamics by supporting additive compositions of heterogeneous operators. We present practical training strategies and analyze computational costs relative to linear and quadratic polynomial OpInf (P-OpInf). Numerical experiments across several nonlinear and parametric problems demonstrate improved accuracy, stability, and robustness over P-OpInf and prior NN-ROM formulations, particularly when the dynamics are not well represented by polynomial models. These results suggest that NN-OpInf can serve as an effective drop-in replacement for P-OpInf when the dynamics to be modeled contain non-polynomial nonlinearities, offering potential gains in accuracy and out-of-distribution performance at the expense of higher training computational costs and a more difficult, non-convex learning problem.

Eric Parish, Anthony Gruber, Patrick Blonigan +1

Sandia National Laboratories, Livermore, CA, USA · Sandia National Laboratories, Albuquerque, NM, USA

Structure-Preserving Neural NetworksReduced-Order ModelingNeural Surrogate Modeling
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Mar 9, 2026

Tau-BNO: Brain Neural Operator for Tau Transport Model

Mechanistic modeling provides a biophysically grounded framework for studying the spread of pathological tau protein in tauopathies like Alzheimer's disease. Existing approaches typically model tau propagation as a diffusive process on the brain's structural connectome, reproducing macroscopic patterns but neglecting microscale cellular transport and reaction mechanisms. The Network Transport Model (NTM) was introduced to fill this gap, explaining how region-level progression of tau emerges from microscale biophysical processes. However, the NTM faces a common challenge for complex models defined by large systems of partial differential equations: the inability to perform parameter inference and mechanistic discovery due to high computational burden and slow model simulations. To overcome this barrier, we propose Tau-BNO, a Brain Neural Operator surrogate framework for rapidly approximating NTM dynamics that captures both intra-regional reaction kinetics and inter-regional network transport. Tau-BNO combines a function operator that encodes kinetic parameters with a query operator that preserves initial state information, while approximating anisotropic transport through a spectral kernel that retains directionality. Empirical evaluations demonstrate high predictive accuracy (R2≈R^2\approx 0.98) across diverse biophysical regimes and an 89% performance improvement over state-of-the-art sequence models like Transformers and Mamba, which lack inherent structural priors. By reducing simulation time from hours to seconds, we show that the surrogate model is capable of producing new insights and generating new hypotheses. This framework is readily extensible to a broader class of connectome-based biophysical models, showcasing the transformative value of deep learning surrogates to accelerate analysis of large-scale, computationally intensive dynamical systems.

Nuutti Barron, Heng Rao, Urmi Saha +6

Department of Radiology and Biomedical Imaging, University of California San Francisco, USA · College of Computer Science and Engineering, Northeastern University, China · Department of Computer Science, Wake Forest University, USA +1

Neural Surrogate ModelingPDE Surrogate ModelingNeural OperatorsDeep Operator Networks
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Mar 8, 2026

Generative prediction of laser-induced rocket ignition with dynamic latent space representations

Accurate and predictive scale-resolving simulations of laser-ignited rocket engines are highly time-consuming because the problem includes turbulent fuel-oxidizer mixing dynamics, laser-induced energy deposition, and high-speed flame growth. This is conflated with the large design space primarily corresponding to the laser operating conditions and target location. To enable rapid exploration and uncertainty quantification, we propose a data-driven surrogate modeling approach that combines convolutional autoencoders (cAEs) with neural ordinary differential equations (neural ODEs). The present target application of an ML-based surrogate model to leading-edge multi-physics turbulence simulation is part of a paradigm shift in the deployment of surrogate models towards increasing real-world complexity. Sequentially, the cAE spatially compresses high-dimensional flow fields into a low-dimensional latent space, wherein the system's temporal dynamics are learned via neural ODEs. Once trained, the model generates fast spatiotemporal predictions from initial conditions and specified operating inputs. By learning a surrogate to replace the entirety of the time-evolving simulation, the cost of predicting an ignition trial is reduced by several orders of magnitude, allowing efficient exploration of the input parameter space. Further, as the current framework yields a spatiotemporal field prediction, appraisal of the model output's physical grounding is more tractable. This approach marks a significant step toward real-time digital twins for laser-ignited rocket combustors and represents surrogate modeling in a complex system context.

Tony Zahtila, Ettore Saetta, Murray Cutforth +3

Center for Turbulence Research, Stanford University, USA · University of Naples Federico II, Italy

Neural Surrogate ModelingPDE Surrogate ModelingComputational Fluid DynamicsLatent Dynamics Modeling
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Mar 7, 2026

A Dual-Graph Spatiotemporal GNN Surrogate for Nonlinear Response Prediction of Reinforced Concrete Beams under Four-Point Bending

High-fidelity nonlinear finite-element (FE) simulations of reinforced-concrete (RC) structures are still costly, especially in parametric settings where loading positions vary. We develop a dual-graph spatiotemporal GNN surrogate to approximate the time histories of RC beams under four-point bending. To generate training data, we run a parametric Abaqus campaign that independently shifts the two loading blocks on a mesh-aligned grid and exports full-field responses at fixed normalized loading levels. The model rolls out autoregressively and jointly predicts nodal displacements, element wise von Mises stress, element-wise equivalent plastic strain (PEEQ), and the global vertical reaction force in a single multi-task setup. A key motivation is the peak loss introduced when element quantities are forced through node-based representations. We therefore couple node- and element-level dynamics using two recurrent graph branches: a node-level graph convolutional gated recurrent unit (GConvGRU) for kinematics and an element-level GConvGRU for history-dependent internal variables, with global force predicted through pooling on the element branch. In controlled ablations, removing the Element to Node to Element pathway improves peak-sensitive prediction in localized high-gradient stress/PEEQ regions without degrading global load displacement trends. After training, the surrogate produces full trajectories at a fraction of the cost of nonlinear FE, enabling faster parametric evaluation and design exploration.

Zhaoyang Ren, Qilin Li

Discipline of Computing, School of Electrical Engineering, Computing and Mathematical Sciences, Curtin University, Australia

Neural Surrogate ModelingSpatiotemporal GNNsStructural EngineeringStructural Mechanics
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Mar 6, 2026

Physics-informed AI Accelerated Retention Analysis of Ferroelectric Vertical NAND: From Day-Scale TCAD to Second-Scale Surrogate Model

Ferroelectric field-effect transistors (FeFET)-based vertical NAND (Fe-VNAND) has emerged as a promising candidate to overcome z-scaling limitations with lower programming voltages. However, the data retention of 3D Fe-VNAND is hindered by the complex interaction between charge detrapping and ferroelectric depolarization. Developing optimized device designs requires exploring an extensive parameter space, but the high computational cost of conventional Technology Computer-Aided Design (TCAD) tools makes such wide-scale optimization impractical. To overcome these simulation barriers, we present a Physics-Informed Neural Operator (PINO)-based AI surrogate model designed for high-efficiency prediction of threshold voltage (Vth) shifts and retention behavior. By embedding fundamental physical principles into the learning architecture, our PINO framework achieves a speedup exceeding 10000x compared to TCAD while maintaining physical accuracy. The resulting surrogate provides a physics-consistent data engine for compact model parameter extraction and look-up-table (LUT) generation, directly supporting reliability-aware SPICE simulation of Fe-VNAND. This study demonstrates the model's effectiveness on a single FeFET configuration, serving as a pathway toward modeling the retention loss mechanisms.

Gyujun Jeong, Sungwon Cho, Minji Shon +13

School of Electrical and Computer Engineering, Georgia Institute of Technology, GA, USA · Semiconductor Research and Development, Samsung Electronics Co., Ltd, South Korea · NVIDIA, Santa Clara, CA, USA

Neural Surrogate ModelingPhysics-Informed Neural Operators
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Mar 6, 2026

SurgFormer: Scalable Learning of Organ Deformation with Resection Support and Real-Time Inference

We introduce SurgFormer, a multiresolution gated transformer for data driven soft tissue simulation on volumetric meshes. High fidelity biomechanical solvers are often too costly for interactive use, so we train SurgFormer on solver generated data to predict nodewise displacement fields at near real time rates. SurgFormer builds a fixed mesh hierarchy and applies repeated multibranch blocks that combine local message passing, coarse global self attention, and pointwise feedforward updates, fused by learned per node, per channel gates to adaptively integrate local and long range information while remaining scalable on large meshes. For cut conditioned simulation, resection information is encoded as a learned cut embedding and provided as an additional input, enabling a unified model for both standard deformation prediction and topology altering cases. We also introduce two surgical simulation datasets generated under a unified protocol with XFEM based supervision: a cholecystectomy resection dataset and an appendectomy manipulation and resection dataset with cut and uncut cases. To our knowledge, this is the first learned volumetric surrogate setting to study XFEM supervised cut conditioned deformation within the same volumetric pipeline as standard deformation prediction. Across diverse baselines, SurgFormer achieves strong accuracy with favorable efficiency, making it a practical backbone for both tasks. {Code, data, and project page: available here}

Ashkan Shahbazi, Elaheh Akbari, Kyvia Pereira +7

Department of Computer Science, College of Connected Computing, Vanderbilt University · Vanderbilt Institute for Surgery and Engineering · Department of Biomedical Engineering, Vanderbilt University +1

Neural Surrogate ModelingDeformable Object Simulation
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Mar 5, 2026

Cheap Thrills: Effective Amortized Optimization Using Inexpensive Labels

To scale optimization and simulation, prior work has explored training machine-learning surrogates that map problem parameters to solutions inexpensively at inference time. Unfortunately, commonly used approaches, including supervised and self-supervised learning with either soft or hard feasibility enforcement, face inherent challenges such as reliance on expensive high-quality labels or difficult optimization landscapes. To address their trade-offs, we propose a novel framework that collects "cheap" imperfect labels, performs supervised model pretraining with a merit loss-based termination scheme, and finally refines the model through self-supervised learning to improve final performance. Empirical validation across challenging domains -- including nonconvex constrained optimization, power-grid operation, and stiff dynamical systems -- shows that this three-stage strategy yields faster convergence; improved accuracy, feasibility, and optimality; and up to 59x reductions in total offline computational cost. We further analyze why and when our framework improves surrogate model training, finding that (i) merit loss is an informative signal and (ii) only small numbers of cheap, inexact labels are needed to place the model in a favorable regime for self-supervised learning.

Khai Nguyen, Petros Ellinas, Anvita Bhagavathula +1

Massachusetts Institute of Technology, Cambridge, MA, USA · Technical University of Denmark, Kongens Lyngby, Denmark

Learning to OptimizeNeural Surrogate ModelingConstrained Optimization
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Mar 5, 2026

Predicting Atomistic Transitions with Transformers

Accurate knowledge of the atomistic transition pathways in materials and material surfaces is crucial for many material science problems. However, conventional simulation techniques used to find these transitions are extremely computationally intensive. Even with large-scale, accelerated material simulations, the computational cost constrains the applicable domain in practice. Machine learning models, with the potential to learn the complex emergent behaviors governing atomistic transitions as a fast surrogate model, have great promise to predict transitions with a vastly reduced computational cost. Here, we demonstrate how transformers can be trained to predict atomistic transitions in nano-clusters. We show how we evaluate physical validity of the predictions and how a multitude of additional, different microstates can be generated by slightly varying the data provided to the model.

Henry Tischler, Wenting Li, Qi Tang +2

Computing and Artificial Intelligence Division, Los Alamos National Laboratory, Los Alamos, NM 87545 · School of Engineering and Computer Science, University of Denver, Denver, CO 80210 · Department of Physics and Astronomy, University of Denver, Denver, CO 80210 +4

Computational Materials ScienceNeural Surrogate Modeling
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Mar 2, 2026

Using the SEKF to Transfer NN Models of Dynamical Systems with Limited Data

Data-driven models of dynamical systems require extensive amounts of training data. For many practical applications, gathering sufficient data is not feasible due to cost or safety concerns. This work uses the Subset Extended Kalman Filter (SEKF) to adapt pre-trained neural network models to new, similar systems with limited data available. Experimental validation across damped spring and continuous stirred-tank reactor systems demonstrates that small parameter perturbations to the initial model capture target system dynamics while requiring as little as 1% of original training data. In addition, finetuning requires less computational cost and reduces generalization error.

Joshua E. Hammond, Tyler A. Soderstrom, Brian A. Korgel +1

McKetta Department of Chemical Engineering, The University of Texas at Austin, 200 East Dean Keeton St., Stop C0400, Austin, 78712, TX, United States · Energy Institute, The University of Texas at Austin, 2304 Whitis Ave., Stop C2400, Austin, 78712, TX, United States · Texas Materials Institute, The University of Texas at Austin, 204 E. Dean Keeton St., Stop C2201, Austin, 78712, TX, United States +2

System IdentificationNeural Surrogate Modeling
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Mar 2, 2026

Machine Learning Models to Identify Promising Nested Antiresonance Nodeless Fiber Designs

Hollow-core fibers offer superior loss and latency characteristics compared to solid-core alternatives, yet the geometric complexity of nested antiresonance nodeless fibers (NANFs) makes traditional optimization computationally prohibitive. We propose a high-efficiency, two-stage machine learning framework designed to identify high-performance NANF designs using minimal training data. The model employs a neural network (NN) classifier to filter for single-mode designs (suppression ratio ≥\ge 50 dB), followed by a regressor that predicts confinement loss (CL). By training on the common logarithm of the loss, the regressor overcomes the challenges of high dynamic range. Using a sparse data set of only 1,819 designs, all with CL greater or equal to 1 dB/km, the model successfully identified optimized designs with a confirmed CL of 0.25 dB/km. {This demonstrates the NN has captured underlying physical behavior and is able to extrapolate to regions of lower CL. We show that small data sets are sufficient for stable, high-accuracy performance prediction, enabling the exploration of design spaces as large as 14e614e6 cases at a negligible computational cost compared to finite element methods.

Rania A. Eltaieb, Sophie LaRochelle, Leslie A. Rusch

Small-Data LearningData-Efficient LearningNeural Surrogate Modeling
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Mar 2, 2026

Hyperparameter Trajectory Inference with Conditional Lagrangian Optimal Transport

Neural networks (NNs) often have critical behavioural trade-offs that are set at design time with hyperparameters-such as reward weights in reinforcement learning or quantile targets in regression. Post-deployment, however, user preferences can evolve, making initial settings undesirable, necessitating potentially expensive retraining. To circumvent this, we introduce the task of Hyperparameter Trajectory Inference (HTI): to learn, from observed data, how a NN's conditional output distribution changes with its hyperparameters, and construct a surrogate model that approximates the NN at unobserved hyperparameter settings. HTI requires extending existing trajectory inference approaches to incorporate conditions, exacerbating the challenge of ensuring inferred paths are feasible. We propose an approach based on conditional Lagrangian optimal transport, jointly learning the Lagrangian function governing hyperparameter-induced dynamics along with the associated optimal transport maps and geodesics between observed marginals, which form the surrogate model. We incorporate inductive biases based on the manifold hypothesis and least-action principles into the learned Lagrangian, improving surrogate model feasibility. We empirically demonstrate that our approach reconstructs NN outputs across various hyperparameter spectra better than other alternatives.

Harry Amad, Mihaela van der Schaar

Department of Applied Mathematics and Theoretical Physics University of Cambridge, UK

Neural Surrogate ModelingOptimal Transport
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Feb 28, 2026

Neural Latent Arbitrary Lagrangian-Eulerian Grids for Fluid-Solid Interaction

Fluid-solid interaction (FSI) problems are fundamental in many scientific and engineering applications, yet effectively capturing the highly nonlinear two-way interactions remains a significant challenge. Most existing deep learning methods are limited to simplified one-way FSI scenarios, often assuming rigid and static solid to reduce complexity. Even in two-way setups, prevailing approaches struggle to capture dynamic, heterogeneous interactions due to the lack of cross-domain awareness. In this paper, we introduce Fisale, a data-driven framework for handling complex two-way FSI problems. It is inspired by classical numerical methods, namely the Arbitrary Lagrangian-Eulerian (ALE) method and the partitioned coupling algorithm. Fisale explicitly models the coupling interface as a distinct component and leverages multiscale latent ALE grids to provide unified, geometry-aware embeddings across domains. A partitioned coupling module (PCM) further decomposes the problem into structured substeps, enabling progressive modeling of nonlinear interdependencies. Compared to existing models, Fisale introduces a more flexible framework that iteratively handles complex dynamics of solid, fluid and their coupling interface on a unified representation, and enables scalable learning of complex two-way FSI behaviors. Experimentally, Fisale excels in three reality-related challenging FSI scenarios, covering 2D, 3D and various tasks. The code is available at \href{https://github.com/therontau0054/Fisale}.

Shilong Tao, Zhe Feng, Shaohan Chen +3

School of Computer Science, Peking University · Global Innovation Exchange, Tsinghua University · School of Electrical and Computer Science, University of Southampton

Fluid-Structure InteractionPhysics-Based SimulationComputational Fluid DynamicsNeural Surrogate ModelingPDE Surrogate Modeling
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Feb 25, 2026

Learning geometry-dependent lead-field operators for forward ECG modeling

Modern forward electrocardiogram (ECG) computational models rely on an accurate representation of the torso domain. The lead-field method enables fast ECG simulations while preserving full geometric fidelity. Achieving high anatomical accuracy in torso representation is, however, challenging in clinical practice, as imaging protocols are typically focused on the heart and often do not include the entire torso. In addition, the computational cost of the lead-field method scales linearly with the number of electrodes, limiting its applicability in high-density recording settings. To date, no existing approach simultaneously achieves high anatomical fidelity, low data requirements and computational efficiency. In this work, we propose a shape-informed surrogate model of the lead-field operator that serves as a drop-in replacement for the full-order model in forward ECG simulations. The proposed framework consists of two components: a geometry-encoding module that maps anatomical shapes into a low-dimensional latent space, and a geometry-conditioned neural surrogate that predicts lead-field gradients from spatial coordinates, electrode positions and latent codes. The proposed method achieves high accuracy in approximating lead fields both within the torso (mean angular error 5°) and inside the heart, resulting in highly accurate ECG simulations (relative mean squared error <2.5%. The surrogate consistently outperforms the widely used pseudo lead-field approximation while preserving negligible inference cost. Owing to its compact latent representation, the method does not require a fully detailed torso segmentation and can therefore be deployed in data-limited settings while preserving high-fidelity ECG simulations.

Arsenii Dokuchaev, Francesca Bonizzoni, Stefano Pagani +2

Laboratory of Mathematics for Biology and Medicine, Università di Trento, Italy · MOX Laboratory, Department of Mathematics, Politecnico di Milano, Italy · Euler Institute, Università della Svizzera italiana, Switzerland

ElectrocardiographyNeural Surrogate Modeling
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