Neural Surrogate Modeling

Parachutes are widely utilized in aviation, aerospace and lifesaving missions. As the initial stage of parachute deployment, suspension line extraction and straightening directly determines the smooth implementation of subsequent inflation procedures. This ultra-short process involves intricate dynamic load variations. Most existing studies adopt numerical integration of ordinary differential equations to calculate line tension, yet this method fails to rapidly acquire tension values at arbitrary positions along suspension lines. This paper develops a physics-informed neural network (PINN) algorithm for tension prediction during line extraction and straightening, which outperforms traditional integration methods in both computational efficiency and numerical accuracy. Furthermore, the regulatory law of binding tape parameters on line dynamic tension is investigated. Comparative validations against flight test data and conventional numerical results verify the reliability and effectiveness of the proposed PINN framework.

Accurate and efficient prediction of subsurface temperature fields is essential for the design and operation of borehole heat exchanger (BHE) systems. Here we develop a parametric hybrid analytical and physics-informed neural network (PINN) framework for long-term multi-BHE simulations in heterogeneous underground. The method analytically extracts the singular line source response and enables the effective training of neural correction associated with subsurface heterogeneity. An explicit parametrization of the thermal conductivity allows physics-informed learning of a single feedforward neural network to generalize across different subsurface conditions. By formulating the correction in borehole-centered relative coordinates, the learned correction can be reused as a universal corrector through spatial and temporal superposition principles. Numerical experiments based on the infinite line source (ILS), finite line source (FLS) and moving finite line source (MFLS) models show that the hybrid method outperforms analytical approximations with stable accuracy over long simulation horizons and achieves orders-of-magnitude speedups over traditional solvers. The proposed framework therefore combines the efficiency of analytical models with the ability of numerical methods to capture heterogeneous subsurface physics, providing a fast and accurate approach for repeated long-term simulation of multi-BHE systems.

Machine-learned surrogates for the AC power flow (ACPF) problem amortize the cost of repeated solves on a fixed network, but lose one to two orders of magnitude of accuracy when a line outage changes the topology. This degradation is an operator shift. The altered admittance matrix changes the input-to-output map, so identical inputs yield a different output distribution. Existing methods correct this with target-topology data and per-topology gradient steps. We ask whether the correction can instead be made statistical and gradient-free. We propose In-Context Whitening (ICW), which trains an ACPF surrogate in an output space whitened by the base topology's first two moments, and adapts it to an unseen N-1 or N-2 topology by re-estimating that whitening from a few hundred solved cases on the new topology. This adaptation is gradient-free, weight-free, and architecture-agnostic. We prove that among affine whiteners the unique choice that preserves the coordinate-wise semantics of the physical output vector is ZCA whitening, so within efficient invertible corrections, two moments are sufficient. Across the IEEE 30-, 118-, and 300-bus systems under N-1 and N-2 contingencies, ICW reduces overall error by 6$\times$ to 28$\times$ over frozen surrogates (up to 54$\times$ per-quantity under N-2) and cuts worst-bus power-balance mismatch by up to 30$\times$, with consistent gains across three backbones. At deployment scale it matches or beats gradient-based adaptation in accuracy while adapting 21$\times$ to 34$\times$ faster, with a cost that parallelizes on commodity CPU cores rather than requiring one GPU per contingency.

Differentiable simulators have advanced policy learning and model-based control, yet actuator dynamics remain an important source of sim-to-real error. This is particularly acute on low-cost platforms, where the linear current-to-torque relation $τ= K_tI$ becomes unreliable during commanded-target tracking because of friction, hysteresis, backlash, and thermal effects. We present NeuralActuator, a neural actuator model that jointly predicts (i) a simulator-equivalent generalized-effort surrogate for trajectory propagation on low-cost servo platforms, (ii) external force with a contact-probability gate for sensorless force perception, and (iii) a motor-condition score for the supervised joint. We also introduce the Neural Actuation Dataset (NAD), collected with a twin-arm teleoperation system that records robot states and actuator telemetry together with external-force labels. The torque-surrogate head is trained through differentiable simulation from pose trajectories without direct generalized-effort labels, while the force, gate, and motor-condition heads receive direct supervision. A Transformer captures temporal dependencies while supporting real-time inference. We evaluate NeuralActuator on a 5-DoF OpenManipulator-X, a 6-DoF SO-101, and a 7-DoF Franka Emika Panda, spanning three actuator families and platforms costing approximately USD 500 to over USD 30,000. The low-cost platforms support dynamics and force evaluation, while the offline Franka experiment provides an additional payload-force-estimation benchmark. Experiments further demonstrate its application for motor condition estimation on OpenManipulator-X and improved behavior-cloning performance when NeuralActuator is used as a pretrained module.

In radiation transfer simulations, an M1 method achieves substantial computational savings by replacing the full angular transport equation with a low-order moment system. Because this reduced system is not closed, a closure model is required to represent the unknown higher-order moments using lower-order moments. While machine learning (ML)-based closures can improve accuracy beyond classical analytic closures, unconstrained learned closures may produce non-real characteristic speeds and consequently cause numerical solver breakdown. To guarantee real eigenvalues of the Jacobian associated with ML closures, we propose a hyperbolic neural closure for the M1 radiative transfer system. Rather than directly predicting closure terms, we parameterize the Jacobian through two neural networks: (i) a symmetric matrix network and (ii) a strictly convex entropy network whose Hessian defines a positive definite symmetrizer. These components are combined to yield a Jacobian that is similar to a symmetric matrix, thereby ensuring real eigenvalues. The closure is then reconstructed by numerical integration of the learned Jacobian field along a prescribed integration path. Numerical experiments show that the proposed closure not only achieves higher closure accuracy than classical analytic closures, but also improves solution accuracy and remains stable in discontinuous Galerkin simulations for radiative transfer problems.

Accurate dynamics modeling of Brushless DC (BLDC) motors is fundamental to high-performance robotic joint control. This paper presents a Physics-Informed Neural Network (PINN) with a deep residual (ResNet) backbone that learns a continuous-time surrogate of the full six-state BLDC motor dynamics. Given simulation time, applied three-phase voltages, and excitation parameters as inputs, the network directly predicts all motor state variables -- rotor angle, angular velocity, three-phase currents, and winding temperature -- while simultaneously satisfying the governing electromechanical and thermal ODEs through a composite physics-data loss. A curriculum scheduling strategy gradually activates the physics penalty to prevent premature convergence. Training runs are completed in under two minutes on a standard CPU. Crucially, once trained, PINN inference achieves latencies of 0.1--22, mu s per query, up to 118x faster than conventional ODE solvers, making it suitable for real-time observer and control applications.

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

Foundation Models for Electronic Health Records (FEMRs) are pretrained on large-scale structured patient data, enabling them to convert longitudinal patient trajectories into generalizable representations for diverse clinical prediction tasks. Despite their effectiveness, FEMRs remain black-box models, raising concerns about bias, interpretability, and clinical trust. To address this, we propose the first token-level explainability approach for FEMRs. We train a Transformer-based surrogate model on input-output pairs from the FEMR across two prediction tasks, approximating its behavior while preserving temporal dynamics. We identify the most influential tokens, providing insights into how FEMRs leverage different aspects of patient history for predictions. To evaluate clinical relevance, we introduce a novel clinical alignment metric that quantifies the correspondence between the surrogate model's key tokens and clinically validated features. Our results demonstrate that the surrogate closely approximates FEMR predictions and that token-level explanations align well with clinical knowledge, offering a practical framework for interpretable and trustworthy clinical AI.

Engineering shape optimization faces challenges in both expert-dependent problem setup and surrogate-model reliability. In practical aerodynamic design, optimization settings such as editable regions, deformation ranges, and design-preservation constraints are typically specified manually by experienced engineers, while surrogate-based optimization may become unreliable for heterogeneous geometry databases and out-of-distribution designs. To address these challenges, we propose a knowledge-constrained shape-optimization framework that translates knowledge-based constraints and user intent into quantifiable parameters of DFFD-based deformation operators, enabling engineering-aware and controllable constrained optimization. We further develop a Mixture-of-Experts Neural Operator (MoE-NO) to improve drag prediction and trend consistency over heterogeneous aerodynamic datasets. Based on the MoE-NO encoder and Mahalanobis distance, an uncertainty-estimation strategy is introduced to detect out-of-distribution geometries and selectively trigger physics-solver feedback for local sample enrichment. Experiments on in-house MPV, SUV, and Sedan datasets show that MoE-NO achieves a test-set MAPE of $1.16\%$ and a trend-prediction accuracy of $94.34\%$, outperforming the best baseline results of $1.52\%$ and $90.34\%$, respectively. Vehicle shape-optimization experiments further yield CFD-validated drag coefficient reductions of approximately $4\%$ to $10\%$.

Grain growth is governed by the reduction in grain boundary energy and exhibits well-established statistical scaling laws. Developing data-driven surrogates that preserve these physical invariants while remaining computationally scalable remains challenging, especially in 3D. We present 3D-PRIMME (Physics-Regulated Interpretable Machine Learning for Microstructure Evolution) for learning three-dimensional grain growth dynamics. The model is trained using only two consecutive time steps yet accurately reproduces the linear coarsening law and preserves topological statistics over extended time scales. Despite being trained on a $100^3$ grid points with 512 grains, the learned evolution operator is applied to domains up to $1024^3$ grid points with 550000 grains without retraining, maintaining consistent kinetics and grain topology across orders-of-magnitude increases in system size. These results demonstrate that 3D-PRIMME learns a scale-independent and temporally stable local evolution rule, enabling efficient and robust large-scale surrogate prediction of 3D microstructure evolution.

Integral codes like the Accident Source Term Evaluation Code (ASTEC) are powerful tools to study the physics of Severe Accidents (SAs) in nuclear reactors. Real time SA simulators can also be helpful in training operators of nuclear plants to react correctly to malfunctions. However, SA simulators can take up to several days per simulation, making their use infeasible for real time applications. In this work we show how to speed up a SA simulator with a fast, Deep Learning based (DL), surrogate model (SM). The SM is built as a combination of a dimensionality reduction stage, via an AutoEncoder, and a time-stepping stage, via a Neural Ordinary Differential Equation. The data on which the SM is trained are obtained from the ASTEC simulator, by sampling a set of operator actions for station blackout (SBO) and loss-of-coolant accidents (LOCA). The objective of the developed SM is to approximate multiple spatio-temporal fields for the thermal-hydraulic physics, core degradation, and fission product release modules in ASTEC's vessel domain. The SM predicts simultaneously around $80$ different physical variables (both scalar and fields), maintaining a stable autoregressive rollout up to $50$ thousand time steps. In addition, the AutoEncoder achieves a dimensionality reduction by a factor of over $300$, which allows the SM to predict up to $40$ hours of simulation in under a minute, both on CPU and GPU. This work is the first study of the capabilities and limits of DL based surrogate modeling in approximating the challenging, highly non-linear physics of ASTEC.

In recent years KolmogorovArnold Networks KANs have attracted increasing attention due to their effectiveness in machine learning and scientific computing offering a new paradigm for neural network design In this paper we present SechKAN a novel KAN based on hyperbolic secant sech functions The hyperbolic secant basis is adopted for its smooth bellshaped form localized responses and wellbehaved gradients We employ a 1D linear projection to reduce the number of parameters allowing SechKAN to maintain a model size comparable to that of multilayer perceptrons MLPs Experimental results show the effectiveness of SechKAN on function fitting PDE surrogate modeling and image classification benchmarks including MNIST FashionMNIST CIFAR10 and CIFAR100 On function fitting SechKAN achieves performance comparable to both MLPs and representative KAN variants On PDE surrogate modeling it outperforms MLPs and achieves competitive or better performance than representative KAN variants On image classification benchmarks SechKAN achieves the best performance among the evaluated KAN variants while remaining competitive with MLPs using a comparable number of parameters However SechKAN still incurs higher computational cost than MLPs and some KAN variants Our source code is publicly available at https://github.com/hoangthangta/All-KAN.

Accurate prediction of stress and strain fields in hierarchical composite microstructures is critical for physics-informed material design, yet conventional finite element method (FEM) simulations are computationally prohibitive at scale, requiring minutes to days per evaluation. In this work, we propose a hybrid UNet-Transformer architecture that predicts complex mechanical field distributions directly from composite microstructure geometry images, serving as an efficient surrogate for FEM across ten distinct stress and strain field types spanning diverse two-phase composite configurations including square, hexagonal, and triangular tessellations, multiple boundary conditions, and high-resolution geometries. Results demonstrate that the proposed architecture achieves strong predictive performance across the majority of subdatasets, with peak accuracy on periodic tessellation geometries reaching R2=0.9991, SSIM=0.9936, and MAE=0.0050 on the boundary condition subdataset and the triangular tessellation subdataset respectively. Across six of the eight evaluated subdatasets, MAE remains below 0.05 on the normalized [0,1] pixel scale. Encoder attention analysis via Grad-CAM and Grad-CAM++ confirms that the model develops physically meaningful internal representations, localizing attention at mechanically critical regions including phase boundaries, ligament junctions, and indenter contact zones without explicit structural supervision. Performance degrades on irregular square-grid geometries with sparse soft-phase inclusions, with the S11 normal stress subdataset yielding R2=0.7735 and SSIM=0.7126, consistent with the known limitation of smooth-loss image translation models in reproducing sharp stress discontinuities.

Data-driven material modeling techniques have gained significant attention due to their ability to capture complex constitutive behaviors beyond the limitations of classical material models. Physics-augmented neural networks (PANNs), which embed physical constraints directly into their architecture, combine the flexibility of machine learning with the reliability required for engineering simulations. This work presents an approach to integrate such network architectures into the explicit finite element solvers Simcenter Radioss and OpenRadioss (Siemens). A framework for transferring pretrained network architectures and their parameters to a standalone user material routine is developed. Networks are trained using PyTorch, though the procedure can be adapted to other frameworks such as TensorFlow, enabling the use of PANNs within existing finite element technology without requiring specialized solvers. Particular emphasis is placed on computational efficiency. The influence of network architecture on simulation performance is investigated, and strategies for reducing evaluation costs while preserving accuracy are discussed. Specifically, replacing the SoftPlus activation function with SQuarePlus is shown to reduce computational cost. A publicly available GitHub repository automates the generation of Fortran user material routines, requiring only the specification of the network architecture and trained parameters. An example impact simulation demonstrates that the generated PANN user material reproduces the nonlinear behavior characteristic of hyperelastic materials under large strains, providing a practical route toward machine-learning-based constitutive models in explicit finite element simulations.

In this paper, two novel data-driven models based on kriging and neural networks (NN) are proposed to predict pressure losses across perforated plates with circular perforations in turbulent flows. The models are developed using two sets of experimental data available in the literature. The predictive performance of the proposed models is assessed and compared against widely used empirical formulae. It is found that the proposed models consistently outperform existing empirical models for most perforated plate configurations contained in the experimental datasets. Besides, the predicted pressure losses generally show good agreement with experimental measurements, demonstrating that data-driven approaches based on kriging and NN provide a feasible framework for modelling pressure losses across perforated plates. Overall, both approaches are promising, despite being trained on a relatively limited amount of experimental data, owing to the scarcity of measurements reported in the literature. To demonstrate the applicability of the proposed models in numerical simulations, two-dimensional channel flows are simulated using the Reynolds-averaged Navier-Stokes (RANS) equations, in which the new pressure-loss models are implemented as a source term in the momentum equations. The RANS predictions are found to be in excellent agreement with the model predictions, confirming the suitability of the proposed approaches for practical computational fluid dynamics applications.

Short-fiber thermoplastic (SFT) composites are increasingly employed in lightweight aerospace and automotive structures owing to their favorable strength-to-weight ratio, high production rates, and recyclability. Unlike continuous-fiber systems, the mechanical response of SFTs is governed by mesoscale interactions among fiber orientation, spatial clustering, and manufacturing-induced porosity. These features exhibit significant spatial variability in manufactured components and influence stiffness, damage initiation, and nonlinear deformation. Although mesoscale finite element (FE) models can resolve such heterogeneity, their application to realistic three-dimensional microstructures remains computationally intractable. A data-driven surrogate framework is proposed to predict the mechanical behavior of additively manufactured, compression-molded (AM-CM) SFTs. Microstructures reconstructed from micro-computed tomography data were discretized into Voronoi-based cells representing distinct fiber-interaction neighborhoods. Each cell was homogenized via nonlinear FE simulations incorporating matrix damage, and the resulting stress-strain responses trained a hybrid Graph Neural Network-Long Short-Term Memory (GNN-LSTM) architecture encoding microstructural topology and history-dependent mechanical evolution. The surrogate accurately predicts stiffness and stress-strain behavior of unseen microstructures, achieving $R^2\approx 0.98$ relative to high-fidelity FE simulations with over two orders-of-magnitude reduction in computational cost. Coupling the framework with experimentally calibrated damage laws demonstrates that fiber orientation, clustering, and porosity collectively govern local effective stiffness. The approach provides a physics-informed, data-efficient pathway to identify mechanically weak microstructural cells and accelerate digital-twin development for SFT components.

We introduce a physics-constrained neural network for the rapid prediction of rigorous coupled-wave analysis outputs in the form of Jones matrices. Starting from energy conservation in lossless layered periodic structures, we use the fact that the scattering outputs lie on a Stiefel manifold. This energy constraint is enforced as a hard condition by projecting onto the manifold using differentiable symmetric orthogonalization. The resulting surrogate enforces energy conservation by construction while preserving differentiability for gradient-based inverse design. The performance and generality of the proposed approach are demonstrated through the inverse design of a diffractive waveguide combiner for augmented reality glasses.

Reliable structural health monitoring (SHM) of offshore wind turbine (OWT) support structures requires fast state estimation from sparse measurements. Repeated high fidelity finite element or aeroelastic analyses are difficult to use directly in online monitoring loops, while purely data-driven surrogates can require large training sets. This paper presents Digi Turbine, a synthetic reliability-aware Physics Informed Neural Network (PINN) benchmark for OWT monopile support structure monitoring. The workflow embeds a simplified Euler Bernoulli beam equation with Winkler soil foundation in the training objective, couples it with Bayesian-prior-informed inverse identification, and adds First Order Reliability Method (FORM) screening. All validation uses synthetic configurations with analytical or finite-difference ground truth motivated by the NREL 5MW reference turbine context.

This paper presents SuperCond-GNN, a graph neural network-based surrogate model for predicting the voltage distribution in high-temperature superconducting (HTS) magnets. HTS magnets are modeled as lumped-element equivalent circuits and mapped onto graph representations, enabling message passing GNNs to learn the electrical response as a function of circuit topology, material properties, and operating current. As a proof of concept, tape stacks of up to 10 tapes are considered across a range of circuit topologies and operating conditions. The surrogate is trained on data generated from circuit simulations and achieves a mean MAPE of 4.3 % within the prescribed design space. The predicted nodal voltages enable fast and scalable inference of current redistribution and local operating conditions across a wide range of circuit configurations. The effect of incorporating physics-informed regularization via Kirchhoff's current law is also evaluated, and generalizability to unseen topologies is assessed through zero-shot inference and few-shot fine-tuning. While demonstrated on tape stack circuits, the graph-based framework is topology-agnostic and naturally extensible to more complex HTS cable and magnet configurations, offering a scalable alternative to conventional circuit solvers for downstream applications such as design space exploration, current sharing analysis, and real-time magnet monitoring.

Quantum machine learning methods are increasingly explored for modeling complex environmental systems, including groundwater heat plume dynamics. In this work, we explore a Quantum Convolutional Neural Network (QCNN) as a surrogate model for predicting temperature variations in groundwater induced by geothermal heat pumps in the city of Munich. To comply with the scalability constraints of current quantum hardware, the original high-dimensional simulation output is reduced to a compact set of representative parameters that serve as training targets for the surrogate. The proposed QCNN architecture consists of a quantum convolutional layer, a quantum pooling layer, and a fully connected quantum readout stage. Convolution and pooling operations are realized via parameterized quantum circuits based on rotational gates and measurement-driven decoding, while a Hamiltonian-inspired feature-encoding scheme is used to prepare informative input states on the quantum device. We evaluate the QCNN across multiple execution backends, including an ideal statevector simulator, a noisy simulator, IBM's 127-qubit Kyiv quantum processor, and the same hardware augmented with advanced error-mitigation techniques. Realistic noise models are employed to approximate device behavior and to assess the impact of mitigation strategies. Model performance is benchmarked using mean squared error (MSE) on both training and testing sets. The results show that, although classical neural networks still achieve the highest predictive accuracy, the QCNN attains competitive and consistent performance on simulators and exhibits noticeable improvement under error-mitigated hardware conditions. These findings indicate that quantum-enhanced surrogate modeling is a promising direction for future groundwater temperature prediction as quantum hardware and error-mitigation techniques continue to mature.

High-fidelity simulations of free-surface flows using Lagrangian methods such as the Particle Finite Element Method (PFEM) are computationally demanding due to continuous domain updates and repeated solution of the governing equations. This challenge is further amplified by non-Newtonian rheologies, where material nonlinearities increase computational cost. These limitations motivate the development of efficient surrogate models to approximate PFEM dynamics at reduced cost. While data-driven deep learning approaches are promising, a key challenge is designing models that operate on arbitrary and evolving geometries. We propose a self-attention-based neural surrogate for PFEM simulations of free-surface flows. The architecture leverages attention mechanisms to model node interactions and capture complex spatial dependencies, while preserving the PFEM mesh discretization. This provides a geometric and topological framework for remeshing and node redistribution, maintaining high-quality spatial discretization during rollouts, improving long-term stability, and enabling reconstruction of derived mechanical quantities via standard finite element operators. Two attention formulations are considered: a standard self-attention mechanism and a linear variant that reduces computational cost and improves scalability. The models are evaluated on two- and three-dimensional free-surface flow benchmarks with evolving geometries, varying material parameters, and non-Newtonian fluids. Results show accurate prediction of transient dynamics and final configurations, with significantly improved scalability. The mesh-based formulation also enables direct reconstruction of quantities such as stress fields. Overall, the framework provides an accurate and scalable surrogate strategy for PFEM simulations in engineering-scale applications.

Gaussian Processes (GPs) are a powerful tool for Bayesian time-series modeling, yet their cubic computational cost remains a severe barrier for application to long, high-cadence datasets in astronomy. While specialized scalable solvers like Celerite elegantly reduce this scaling to linear time, repeatedly evaluating the exact likelihood during iterative Bayesian sampling is a bottleneck for developing more complex models, like hierarchical or additive models in which Celerite is only one component. To make this inference computationally tractable, we introduce a generative surrogate framework. By utilizing a Variational Autoencoder (VAE) to learn a compressed representation of the Celerite prior, we map highly correlated stochastic dependencies into a low-dimensional, isotropic manifold. This transition completely bypasses exact covariance operations, shifting the computational burden to a rapid neural network forward pass. Through an extensive simulation study, we show that the generative surrogate accurately reproduces the structural fidelity of exact physical kernels like Celerite. Finally, we demonstrate embedding our VAE approximation into an additive model that combines Celerite and a hidden Markov model (HMM) for stellar flare detection in time series data of stars. We evaluate the joint VAE+HMM architecture against the exact Celerite+HMM framework on empirical astrophysical time series and demonstrate that the proposed methodology achieves significant reductions in computational time, enabling the rigorous, large-scale characterization of stellar flares across massive data archives.

Piezoelectric composites are widely used in sensors, actuators, transducers, and energy-harvesting devices because their effective electromechanical performance can be tailored by combining constituent phases and microstructural architecture. However, conventional computational homogenization based on direct numerical simulation (DNS) is computationally expensive, particularly for multiscale simulations and material design tasks that require repeated homogenization analyses. To address this limitation, this work proposes a piezoelectric deep material network (PDMN) to efficiently homogenize two-phase piezoelectric composites. The proposed framework embeds the governing electromechanical homogenization relations directly into the network architecture, yielding a physics-informed, semi-analytical surrogate that explicitly captures the two-way coupling between the mechanical and electrical fields across constituent phases. The network is trained offline on linear electroelastic datasets and, through a fully coupled Newton--Raphson solution with a consistent electromechanical tangent, subsequently used for efficient online prediction under broader constitutive settings, including nonlinear electroelasticity and history-dependent responses. The framework is validated on two-phase composites of polyvinylidene fluoride (PVDF) and lithium niobate (LiNbO$_3$) with reversed phase arrangements under nonlinear electroelastic loading, and on a viscoelastic--piezoelectric composite exhibiting coupled stress relaxation. Numerical examples show that the proposed PDMN achieves high predictive accuracy while reducing the computational cost by more than three orders of magnitude compared with DNS. The proposed framework, therefore, provides an efficient and reliable surrogate for the multiscale analysis and design of piezoelectric composites.

Machine learning models are increasingly used to model chemical process systems, yet they often lack principled uncertainty quantification and mechanisms to enforce physical constraints. We propose a probabilistic neural network framework that guarantees satisfaction of linear equality constraints within a given tolerance, while capturing aleatoric uncertainty. Compared to state-of-the-art methods, our formulation demonstrates improved predictive accuracy, uncertainty calibration, and adherence to constraints on reduced data. It also demonstrates competitive performance, but with significantly faster training times when evaluated on large data regimes. We evaluated this on two batch reactor case studies, enforcing mass balances.

Wound rotor synchronous motors have emerged as a strong alternative that eliminates dependence on REEs. However, WRSM design requires the simultaneous optimization of numerous geometric and electromagnetic parameters, and the high computational cost of conventional finite element analysis severely limits the rapid exploration of the large parameter space. Although there are machine-learning-based surrogate modeling studies in the literature, they generally compare only a limited number of models, exclude deep learning architectures, and do not provide a comprehensive benchmark specific to WRSM. In this study, the performance of a total of eight machine learning and deep learning models from four different algorithmic families was systematically compared for the prediction of WRSM torque and motor efficiency. On a dataset of 3351 samples generated using Latin Hypercube Sampling in the Motor-CAD simulation environment, each model was trained with 10 different random seed values and tuned via Optuna hyperparameter optimization. Different from the existing literature, this study jointly offers a broad model spectrum including recent deep learning architectures such as FT Transformer, a multi-seed reproducibility protocol, and a Pareto analysis of the computational cost-accuracy trade-off. The results revealed that neural-network-based models systematically outperform tree-based models. The FT-Transformer model achieved the highest single-model accuracy with R^2 = 0.9928, producing predictions in 0.33 milliseconds and thus obtaining several orders of magnitude speedup compared to FEA. Model performances were evaluated in a multidimensional manner using R^2, MAE, RMSE, and MAPE metrics.

Understanding and predicting microstructure evolution is central to materials design, yet purely data-driven spatiotemporal learning models often suffer from limited physical consistency and degraded long-term prediction accuracy. In this work, we introduce a physics-guided fully convolutional spatiotemporal learning framework for microstructure evolution prediction. Unlike prior self-supervised approaches, the proposed method explicitly incorporates governing physical equations into the training objective, thereby encouraging the learned dynamics to remain consistent with known thermodynamic and kinetic laws. This physics-guided formulation improves predictive accuracy, long-horizon stability, and robustness across spatial resolutions and temporal prediction settings. Extensive experiments for spinodal decomposition demonstrate that incorporating physics-guided residual regularization leads to more faithful reproduction of microstructural morphology, statistics, and evolution trends compared with purely data-driven baselines. The proposed framework preserves the scalability and computational efficiency of fully convolutional architectures while bridging the gap between high-fidelity physics-based simulations and data-driven surrogate modeling, offering a reliable and efficient surrogate-modeling step toward digital-twin-enabled microstructure evolution prediction.

Iterative design and optimization of large, complex structures require fast and accurate prediction of stress, displacement, and other fields. Finite element analysis (FEA) is computationally expensive for this task. Existing neural network surrogates often struggle with varying topologies and complex boundary conditions. This study proposes the novel Dual-Stream Heterogeneous Graph Neural Network (DS-HGNN) for full-field stress and displacement prediction in thin-walled structures, demonstrated on box beams made of stiffened panels. DS-HGNN operates on panel-level heterogeneous graph representations and introduces physics-guided edge states initialized from edge types, spatial information, and boundary kinematics. These states are updated through dual-stream message passing that separates longitudinal and transverse structural information while allowing cross-stream exchange. Geometry and loading effects are incorporated through Feature-wise Linear Modulation (FiLM)-conditioned 1-D spectral convolutions, and physical fields are reconstructed using a spectral-bypass low-rank readout. The model is evaluated on stiffened panel datasets with different geometries, boundary kinematics, loading conditions, and material nonlinear responses. DS-HGNN achieves the lowest stress and displacement RMSE compared with six benchmark heterogeneous graph neural network models. It also reaches comparable accuracy to the strongest benchmark models using 19%-38% fewer training samples. A targeted evaluation further shows that DS-HGNN captures yield and post-yield stress features.

Inverse problems for differential equations arise throughout science and engineering, where one seeks to infer unknown model parameters from noisy or incomplete observations. Traditional numerical methods for these problems are often computationally expensive, particularly in Bayesian settings where evaluating the likelihood becomes costly for complex forward models and high-dimensional parameter spaces. To address this challenge, we introduce DeepGaLA, a neural-network surrogate for differential equation solvers that provides uncertainty-aware predictions, reducing overconfident inference when training data are limited. To evaluate the fidelity of the surrogate-induced posterior approximations in practice, we show that a short run of delayed-acceptance Markov chain Monte Carlo can serve as an effective diagnostic. Across a range of numerical experiments, DeepGaLA delivers forward-model approximations with accuracy comparable to established Gaussian-process surrogates, while better maintaining efficiency as parameter dimension grows. Moreover, it can incorporate differential-equation constraints, including in nonlinear settings. Overall, these results indicate that uncertainty-quantified neural surrogates can enable scalable and reliable Bayesian inference for inverse problems in complex systems.

The Doyle-Fuller-Newman (DFN) model resolves internal electrochemical states in lithium-ion batteries with high fidelity. However, the numerical solution of its governing equations is computationally prohibitive for real-time deployment, limiting scalability from individual cells to pack and fleet-scale applications. While machine learning surrogates can substantially reduce inference latency through GPU acceleration, most existing approaches learn solution approximations tied to specific operating conditions rather than learning generalizable state-evolution dynamics. This work presents a systematic comparison of four neural network architectures (MLP, ResNet, U-Net, FNO) formulated as autoregressive state-transition operators that predict full DFN internal states across a wide range of operating conditions. To ensure a controlled architectural comparison, all models are trained under a unified framework using multi-step unrolling and current-conditioning, isolating the impact of spatial inductive bias. Results demonstrate that the U-Net's multi-scale feature hierarchy achieves a mean final-step nRMSE of 3% averaged across all internal state variables after 300-step autoregressive rollouts, while providing a 5.38x speed-up over the numerical solver. These findings highlight spatial inductive bias as a critical determinant of surrogate performance, advancing the development of surrogates for internal state observability for next-generation battery management systems and digital twins.

Machine-learning emulators are increasingly used for weather prediction and have the potential to extend skill on subseasonal-to-seasonal timescales by learning dynamically important sources of predictability. A key challenge is whether the models can exploit predictability anchors, such as stratospheric variability, that influence tropospheric circulation beyond short lead times. We test how architectural inductive bias affects emulation of sudden stratospheric warming (SSW) dynamics using paired idealised Isca simulations that differ only in an imposed wave-2 heating perturbation. Across convolutional, transformer, and graph-based architectures trained for one-step prediction, model differences are modest when the stratosphere is dynamically quiet but widen substantially when SSW-like variability is active. Our results identify explicit three-dimensional vertical coupling as a key inductive bias for machine-learning emulation of stratospheric dynamics. However, Eliassen-Palm flux diagnostics show that low forecast error does not guarantee physically faithful wave-mean-flow interaction, with coherent errors remaining in stratospheric wave-driving structure.