Neural Surrogate Modeling

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

Local gauge structures play a central role in a wide range of condensed matter systems and synthetic quantum platforms, where they emerge as effective descriptions of strongly correlated phases and engineered dynamics. We introduce a gauge-invariant graph neural network (GNN) architecture for Abelian lattice gauge models, in which symmetry is enforced explicitly through local gauge-invariant inputs, such as Wilson loops, and preserved throughout message passing, eliminating redundant gauge degrees of freedom while retaining expressive power. We benchmark the approach on both $\mathbb{Z}_2$ and $\mathrm{U}(1)$ lattice gauge models, achieving accurate predictions of global observables and spatially resolved quantities despite the nonlocal correlations induced by gauge-matter coupling. We further demonstrate that the learned model serves as an efficient surrogate for semiclassical dynamics in $\mathrm{U}(1)$ quantum link models, enabling stable and scalable time evolution without repeated fermionic diagonalization, while faithfully reproducing both local dynamics and statistical correlations. These results establish gauge-invariant message passing as a compact and physically grounded framework for learning and simulating Abelian lattice gauge systems.

AC optimal power flow (ACOPF) is foundational yet computationally expensive in power grid operations, driving learning-based surrogates for large-scale grid analysis. These surrogates, however, often fail to generalize across network topologies, a critical gap for deployment on grids not seen during training and for routine operational what-if studies. We introduce LUMINA-Bench, a comprehensive benchmark suite for ACOPF surrogate learning covering multi-topology pretraining, transfer, and adaptation. The benchmark evaluates homogeneous and heterogeneous architectures under single- and multi-topology learning settings using unified metrics that capture both predictive accuracy and physics-informed constraint violations. We additionally compare constraint-aware training objectives, including MSE, augmented Lagrangian, and violation-based Lagrangian losses, to characterize accuracy-robustness trade-offs across settings. Data processing, training, and evaluation frameworks are open-sourced as the LUMINA suite to support reproducibility and accelerate future research on feasibility-aware OPF surrogates.

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

Identity teacher forcing (ITF) enables stable training of deterministic recurrent surrogates for chaotic dynamical systems and has been highly effective for dynamical systems reconstruction (DSR) with recurrent neural networks (RNNs), including interpretable almost-linear RNNs (AL-RNNs). However, as an intervention-based prediction loss (and thus a generalized Bayes update), teacher forcing need not match the free-running model's marginal likelihood geometry. We compare the objective-induced curvatures of ITF and marginal likelihood in a probabilistic switching augmentation of AL-RNNs, estimating ambiguity-aware observed information via Louis' identity. In the switching setting studied here, conditioning on a single forced regime path (as ITF does) inflates curvature, while marginal likelihood curvature is reduced by a missing-information correction when multiple switching explanations remain plausible. In Lorenz-63 experiments, windowed evidence fine-tuning improves held-out evidence but can degrade dynamical quantities of interest (QoIs) relative to ITF-pretrained models.

Inertial microfluidic devices (IMDs) offer low-cost, high-throughput alternative techniques for many traditional particle- (or cell-) manipulation tasks, but simulating them requires being able to predict particle migration, and thus particle lift forces, under a variety of possible channel geometries. Recent work has demonstrated that machine learning models can be used to drastically speed up these numerical simulations, but doing so required training individual models for every unique channel cross-section type (e.g., rectangular, triangular) -- shifting the burden from the simulation step to the training step. In this paper, we develop a novel approach for predicting particle lift forces that contains no explicit geometric parameters. We train a neural network model using a new parameter set and show that while it performs comparably to existing models on channel geometries in the training set, it is able to generalize to unseen channel geometries far more effectively. We show that the lift force model developed herein can be easily transferred to particle tracing simulation software, where it is capable of predicting particle migration patterns consistent with the literature across a variety of channel designs.

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

Classical ReLU-based Input Convex Neural Networks (ICNNs) are equivalent to the optimal value functions of Linear Programming (LP). This intrinsic structural equivalence restricts their representational capacity to piecewise-linear polyhedral functions. To overcome this representational bottleneck, we propose the SOC-ICNN, an architecture that generalizes the underlying optimization class from LP to Second-Order Cone Programming (SOCP). By explicitly injecting positive semi-definite curvature and Euclidean norm-based conic primitives, our formulation introduces native smooth curvature into the representation while preserving a rigorous optimization-theoretic interpretation. We formally prove that SOC-ICNNs strictly expand the representational space of ReLU-ICNNs without increasing the asymptotic order of forward-pass complexity. Extensive experiments demonstrate that SOC-ICNN substantially improves function approximation, while delivering competitive downstream decision quality. The code is available at https://anonymous.4open.science/r/SOC-ICNN-4B18/.

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

Toward the goal of using Scientific Machine Learning (SciML) emulators to improve the numerical representation of aerosol processes in global atmospheric models, we explore the emulation of aerosol microphysics processes under cloud-free conditions in the 4-mode Modal Aerosol Module (MAM4) within the Energy Exascale Earth System Model version 2 (E3SMv2). To develop an in-depth understanding of the challenges and opportunities in applying SciML to aerosol processes, we begin with a simple feedforward neural network architecture that has been used in earlier studies, but we systematically examine key emulator design choices, including architecture complexity and variable normalization, while closely monitoring training convergence behavior. Our results show that optimization convergence, scaling strategy, and network complexity strongly influence emulation accuracy. When effective scaling is applied and convergence is achieved, the relatively simple architecture, used together with a moderate network size, can reproduce key features of the microphysics-induced aerosol concentration changes with promising accuracy. These findings provide practical clues for the next stages of emulator development; they also provide general insights that are likely applicable to the emulation of other aerosol processes, as well as other atmospheric physics involving multi-scale variability.

For autoregressive modeling of chaotic dynamical systems over long time horizons, the stability of both training and inference is a major challenge in building scientific foundation models. We present a hybrid technique in which an autoregressive transformer is embedded within a novel shooting-based mixed finite element scheme, exposing topological structure that enables provable stability. For forward problems, we prove preservation of discrete energies, while for training we prove uniform bounds on gradients, provably avoiding the exploding gradient problem. Combined with a vision transformer, this yields latent tokens admitting structure-preserving dynamics. We outperform modern foundation models with a $65\times$ reduction in model parameters and long-horizon forecasting of chaotic systems. A "mini-foundation" model of a fusion component shows that 12 simulations suffice to train a real-time surrogate, achieving a $9{,}000\times$ speedup over particle-in-cell simulation.

Chaos arises in many complex dynamical systems, from weather to power grids, but is difficult to accurately model with data-driven methods such as machine learning emulators. While emulators are promising tools for accelerating simulations and solving inverse problems, they still struggle to learn chaotic dynamics, where sensitivity to initial conditions renders exact long-term forecasts infeasible, especially given noisy data. Recent work instead trains emulators to match the statistical properties of chaotic attractors, but these approaches often rely on handcrafted summary statistics or large, diverse multi-environment datasets. In this work, we propose a family of adversarial optimal transport objectives that can jointly learn high-quality summary statistics and a physically consistent emulator from a single noisy trajectory. We theoretically analyze and experimentally validate a Sinkhorn divergence formulation (2-Wasserstein) and a WGAN-style dual formulation (1-Wasserstein) of our approach. Numerical experiments across a variety of chaotic systems, including ones with high-dimensional spatiotemporal chaos, show that emulators trained using our proposed objectives have significantly improved long-term statistical fidelity.

Accurate representation of moist convective sub-grid-scale processes remains a major challenge in global climate models, as traditional parameterization schemes are both computationally expensive and difficult to scale. Neural network (NN) emulators offer a promising alternative by learning efficient mappings between atmospheric states and convective tendencies while retaining fidelity to the underlying physics. However, most existing NN-based parameterizations are memory-less and rely only on instantaneous inputs, even though convection evolves over time and depends on prior atmospheric states. Recent studies have begun to incorporate convective memory, but they often treat past states as independent features rather than modeling temporal dependencies explicitly. In this work, we develop a temporal memory-aware Transformer emulator for the Emanuel convective parameterization and evaluate it in a single-column climate model (SCM) under both offline and online configurations. The Transformer captures temporal correlations and nonlinear interactions across consecutive atmospheric states. Compared with baseline emulators, including a memory-less multilayer perceptron and a recurrent long short-term memory model, the Transformer achieves lower offline errors. Sensitivity analysis indicates that a memory length of approximately 100 minutes yields the best performance, whereas longer memory degrades performance. We further test the emulator in long-term coupled simulations and show that it remains stable over 10 years. Overall, this study demonstrates the importance of explicit temporal modeling for NN-based parameterizations.

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

Wastewater treatment plants (WWTPs) need digital-twin-style decision support tools that can simulate plant response under prescribed control plans, tolerate irregular and missing sensing, and remain informative over 12-36 h planning horizons. Meeting these requirements with full-scale plant data remains an open engineering-AI challenge. We present CCSS-RS, a controlled continuous-time state-space model that separates historical state inference from future control and exogenous rollout. The model combines typed context encoding, gain-weighted forcing of prescribed and forecast drivers, semigroup-consistent rollouts, and Student-t plus hurdle outputs for heavy-tailed and zero-inflated WWTP sensor data. On the public Avedøre full-scale benchmark, with 906,815 timesteps, 43% missingness, and 1-20 min irregular sampling, CCSS-RS achieves RMSE 0.696 and CRPS 0.349 at H=1000 across 10,000 test windows. This reduces RMSE by 40-46% relative to Neural CDE baselines and by 31-35% relative to simplified internal variants. Four case studies using a frozen checkpoint on test data demonstrate operational value: oxygen-setpoint perturbations shift predicted ammonium by -2.3 to +1.4 over horizons 300-1000; a smoothed setpoint plan ranks first in multi-criterion screening; context-only sensor outages raise monitored-variable RMSE by at most 10%; and ammonium, nitrate, and oxygen remain more accurate than persistence throughout the rollout. These results establish CCSS-RS as a practical learned simulator for offline scenario screening in industrial wastewater treatment, complementary to mechanistic models.

Machine learning emulators have shown extraordinary skill in forecasting atmospheric states, and their application to global ocean dynamics offers similar promise. Here, we adapt the GraphCast architecture into a dedicated ocean-only emulator, driven by prescribed atmospheric conditions, for medium-range predictions. The emulator is trained on NOAA's UFS-Replay dataset. Using a 24 hour time step, single initial condition, and without using autoregressive training, we produce an emulator that provides skillful forecasts for 10-15 day lead times. We further demonstrate the use of Mahalanobis distance as loss that improves the forecast skill compared to the Mean Squared Error loss by explicitly accounting for the correlations between tendencies of the target variables. Using spatial correlation analysis of the forecasted fields, we also show that the proposed correlation-aware loss acts as a statistical-dynamical regularizer for the slow, correlated dynamics of the global oceans, offering a better background forecast for downstream tasks like data assimilation.

We present a scalable, data-driven simulation framework for large-scale heating, ventilation, and air conditioning (HVAC) systems that couples physics-informed neural ordinary differential equations (PINODEs) with differential-algebraic equation (DAE) solvers. At the component level, we learn heat-exchanger dynamics using an implicit PINODE formulation that predicts conserved quantities (refrigerant mass $M_r$ and internal energy $E_\text{hx}$) as outputs, enabling physics-informed training via automatic differentiation of mass/energy balances. Stable long-horizon prediction is achieved through gradient-stabilized latent evolution with gated architectures and layer normalization. At the system level, we integrate learned components with DAE solvers (IDA and DASSL) that explicitly enforce junction constraints (pressure equilibrium and mass-flow consistency), and we use Bayesian optimization to tune solver parameters for accuracy--efficiency trade-offs. To reduce residual system-level bias, we introduce a lightweight corrector network trained on short trajectory segments. Across dual-compressor and scaled network studies, the proposed approach attains multi-fold speedups over high-fidelity simulation while keeping errors low (MAPE below a few percent) and scales to systems with up to 16 compressor-condenser pairs.

Meta-optics promises compact, high-performance imaging and color routing. However, designing high-performance structures is a high-dimensional optimization problem: mapping a desired optical output back to a physical 3D structure requires solving computationally expensive Maxwell's equations iteratively. Even with adjoint optimization, broadband design can require thousands of Maxwell solves, making industrial-scale optimization slow and costly. To overcome this challenge, we propose the Neural Adjoint Method, a solver-supervised surrogate that predicts 3D adjoint gradient fields from a voxelized permittivity volume using a Fourier Neural Operator (FNO). By learning the dense, per-voxel sensitivity field that drives gradient-based updates, our method can replace per-iteration adjoint solves with fast predictions, greatly reducing the computational cost of full-wave simulations required during iterative refinement. To better preserve sensitivity peaks, we introduce a stage-wise FNO that progressively refines residual errors with increasing emphasis on higher-frequency components. We curate a meta-optics dataset from paired forward/adjoint FDTD simulations and evaluate it across three tasks: spectral sorting (color routers), achromatic focusing (metalenses), and waveguide mode conversion. Our method reduces design time from hours to seconds. These results suggest a practical route toward fast, large-scale volumetric meta-optical design enabled by AI-accelerated scientific computing.

Directed energy deposition (DED) produces complex thermo-mechanical responses that can lead to distortion and reduced dimensional accuracy of a manufactured part. Thermo-mechanical finite element simulations are widely used to estimate these effects, but their computational cost and the complexity of accurately capturing DED physics limit their use in design iteration and process optimization. This paper introduces FLARE (Field Prediction via Linear Affine Reconstruction in wEight-space), a data-efficient surrogate modeling framework for predicting post-cooling displacement fields in DED from geometric and process parameters. We develop a predefined-geometry DED simulation workflow using an open-source finite element framework and generate a dataset of simulations with varying geometry, laser power, and deposition velocity. Each simulation provides full-field displacement, stress, strain, and temperature data throughout the manufacturing process. FLARE encodes each simulation as an implicit neural field and regularizes the corresponding neural-network weights so that they follow the affine structure of the input parameter space. This enables prediction of unseen parameter combinations by reconstructing network weights through affine mixing of training examples. On this DED benchmark, the method shows improved accuracy compared to baseline methods in both in-distribution and extrapolation settings. Although the present study focuses on DED displacement prediction, the proposed affine weight-space reconstruction framework offers a promising approach for data-efficient surrogate modeling of physical fields.

As power systems transition toward renewable-rich and inverter-dominated operations, accurate time-domain dynamic analysis becomes increasingly critical. Such analysis supports key operational tasks, including transient stability assessment, dynamic security analysis, contingency screening, and post-fault trajectory evaluation. In practice, these tasks may operate under several challenges, including unknown and time-varying system parameters, privacy constraints on data sharing, and the need for fast online inference. Existing learning-based approaches are typically trained for individual systems and therefore lack generalization across operating conditions and physical parameters. Hence, this paper proposes LArge Scale Small ODE (LASS)-ODE-Power, a learning framework for general-purpose time-domain prediction. The proposed approach leverages large-scale pretraining on more than 40 GB of DAE or ordinary differential-equation (ODE) trajectories to learn transferable representations. The resulting model supports trajectory prediction from short measurement prefixes across diverse dynamic regimes, including electromechanical and inverter-driven systems. Hence, the model can be directly used without data sharing in a zero-shot setting. In addition, the proposed architecture incorporates parallel and linearized computation to achieve fast inference. Moreover, to enhance task-specific performance in power systems, a specialized fine-tuning strategy is developed based on approximately 1 GB of heterogeneous power-system dynamic data. Extensive experiments over diverse power-system simulation scenarios demonstrate that LASS-ODE-Power consistently outperforms existing learning-based models in trajectory prediction accuracy with efficient inference.

Nonlinear system identification must balance physical interpretability with model flexibility. Classical methods yield structured, control-relevant models but rely on rigid parametric forms that often miss complex nonlinearities, whereas Neural ODEs are expressive yet largely black-box. Physics-Informed Neural Networks (PINNs) sit between these extremes, but inverse PINNs typically assume a known governing equation with fixed coefficients, leading to identifiability failures when the true dynamics are unknown or state-dependent. We propose SOLIS, which models unknown dynamics via a state-conditioned second-order surrogate model and recasts identification as learning a Quasi-Linear Parameter-Varying (Quasi-LPV) representation, recovering interpretable natural frequency, damping, and gain without presupposing a global equation. SOLIS decouples trajectory reconstruction from parameter estimation and stabilizes training with a cyclic curriculum and Local Physics Hints windowed ridge-regression anchors that mitigate optimization collapse. Experiments on benchmarks show accurate parameter-manifold recovery and coherent physical rollouts from sparse data, including regimes where standard inverse methods fail.

Accurate temperature estimation of pouch cells with indirect liquid cooling is essential for optimizing battery thermal management systems for transportation electrification. However, it is challenging due to the computational expense of finite element simulations and the limitations of data-driven models. This paper presents a physics-informed machine learning (PIML) framework for the efficient and reliable estimation of steady-state temperature profiles. The PIML approach integrates the governing heat transfer equations directly into the neural network's loss function, enabling high-fidelity predictions with significantly faster convergence than purely data-driven methods. The framework is evaluated on a dataset of varying cooling channel geometries. Results demonstrate that the PIML model converges more rapidly and achieves markedly higher accuracy, with a 49.1% reduction in mean squared error over the data-driven model. Validation against independent test cases further confirms its superior performance, particularly in regions away from the cooling channels. These findings underscore the potential of PIML for surrogate modeling and design optimization in battery systems.

Accurate thermal modeling in metal additive manufacturing (AM) is essential for understanding the process-structure-performance relationship. While prior studies have explored generalization across unseen process conditions, they often require extensive datasets, costly retraining, or pre-training. Generalization across different materials also remains relatively unexplored due to the challenges posed by distinct material-dependent thermal behaviors. This paper introduces a parametric physics-informed neural network (PINN) framework for zero-shot generalization across arbitrary materials without labeled data, retraining, or pre-training. The framework adopts a decoupled parametric PINN architecture that separately encodes material properties and spatiotemporal coordinates, fusing them through conditional modulation to better align with the multiplicative role of material parameters in the governing equation and boundary conditions. Physics-guided output scaling derived from Rosenthal's analytical solution and a hybrid optimization strategy are further incorporated to enhance physical consistency, training stability, and convergence. Experiments on bare plate laser powder bed fusion (LPBF) across diverse metal alloys, including both in-distribution and out-of-distribution cases, demonstrate effective zero-shot generalizability along with superior training efficiency. Specifically, the proposed framework achieved up to a 64.2% reduction in relative L2 error compared to the non-parametric baseline while surpassing its performance within only 4.4% of the baseline training epochs. Ablation studies confirm that the proposed framework's components are broadly applicable to other PINN-based approaches. Overall, the proposed framework provides an efficient and scalable material-agnostic solution for zero-shot thermal modeling, contributing to more flexible and practical deployment in metal AM.

Every call to an LLM classification endpoint produces a labeled input-output pair already retained in production logs. These pairs constitute a free, growing training set: a lightweight surrogate trained on them can absorb a significant portion of future traffic at near-zero marginal inference cost. The open questions are when the surrogate is reliable enough to deploy, what it handles versus defers, and how that boundary evolves as data accumulates. We introduce TRACER (Trace-based Adaptive Cost-Efficient Routing), an open-source system that trains ML surrogates on an LLM's own production traces and governs deployment through a parity gate: the surrogate is activated only when its agreement with the LLM exceeds a user-specified threshold α. To make the routing boundary transparent, TRACER generates interpretability artifacts describing which input regions the surrogate handles, where it plateaus, and why it defers. On a 77-class intent benchmark with a Sonnet 4.6 teacher, TRACER achieves 83-100% surrogate coverage depending on the quality target α; on a 150-class benchmark, the surrogate fully replaces the teacher. On a natural language inference task, the parity gate correctly refuses deployment because the embedding representation cannot support reliable separation. The system is available as open-source software.

High-fidelity numerical simulation of subsurface flow is computationally intensive, especially for many-query tasks such as uncertainty quantification and data assimilation. Deep learning (DL) surrogates can significantly accelerate forward simulations, yet constructing them requires substantial machine learning (ML) expertise - from architecture design to hyperparameter tuning - that most domain scientists do not possess. Furthermore, the process is predominantly manual and relies heavily on heuristic choices. This expertise gap remains a key barrier to the broader adoption of DL surrogate techniques. For this reason, we present AutoSurrogate, a large-language-model-driven multi-agent framework that enables practitioners without ML expertise to build high-quality surrogates for subsurface flow problems through natural-language instructions. Given simulation data and optional preferences, four specialized agents collaboratively execute data profiling, architecture selection from a model zoo, Bayesian hyperparameter optimization, model training, and quality assessment against user-specified thresholds. The system also handles common failure modes autonomously, including restarting training with adjusted configurations when numerical instabilities occur and switching to alternative architectures when predictive accuracy falls short of targets. In our setting, a single natural-language sentence can be sufficient to produce a deployment-ready surrogate model, with minimum human intervention required at any intermediate stage. We demonstrate the utility of AutoSurrogate on a 3D geological carbon storage modeling task, mapping permeability fields to pressure and CO$_2$ saturation fields over 31 timesteps. Without any manual tuning, AutoSurrogate is able to outperform expert-designed baselines and domain-agnostic AutoML methods, demonstrating strong potential for practical deployment.

The differentiability gap'' presents a primary bottleneck in Earth system deep learning: since models cannot be trained directly on non-differentiable scientific metrics and must rely on smooth proxies (e.g., MSE), they often fail to capture high-frequency details, yielding blurry'' outputs. We develop a framework that bridges this gap using two different methods to deal with non-differentiable functions: the first is to analytically approximate the original non-differentiable function into a differentiable equivalent one; the second is to learn differentiable surrogates for scientific functionals. We formulate the analytical approximation by relaxing discrete topological operations using temperature-controlled sigmoids and continuous logical operators. Conversely, our neural emulator uses Lipschitz-convolutional neural networks to stabilize gradient learning via: (1) spectral normalization to bound the Lipschitz constant; and (2) hard architectural constraints enforcing geometric principles. We demonstrate this framework's utility by developing the Minkowski image loss, a differentiable equivalent for the integral-geometric measures of surface precipitation fields (area, perimeter, connected components). Validated on the EUMETNET OPERA dataset, our constrained neural surrogate achieves high emulation accuracy, completely eliminating the geometric violations observed in unconstrained baselines. However, applying these differentiable surrogates to a deterministic super-resolution task reveals a fundamental trade-off: while strict Lipschitz regularization ensures optimization stability, it inherently over-smooths gradient signals, restricting the recovery of highly localized convective textures. This work highlights the necessity of coupling such topological constraints with stochastic generative architectures to achieve full morphological realism.

Automotive engineering development increasingly relies on heterogeneous 3D data, including finite element (FE) models, body-in-white (BiW) representations, CAD geometry, and CFD meshes. At the same time, engineering teams face growing pressure to shorten development cycles, improve performance and accelerate innovation. Although artificial intelligence (AI) is increasingly explored in this domain, many current methods remain task-specific, difficult to interpret, and hard to reuse across development stages. This paper presents a practical graph learning framework for 3D engineering AI, in which heterogeneous engineering assets are converted into physics-aware graph representations and processed by Graph Neural Networks (GNNs). The framework is designed to support both classification and prediction tasks. The framework is validated on two automotive applications: CAE vibration mode shape classification and CFD aerodynamic field prediction. For CAE vibration mode classification, a region-aware BiW graph supports explainable mode classification across vehicle and FE variants under label scarcity. For CFD aerodynamic field prediction, a physics-informed surrogate predicts pressure and wall shear stress (WSS) across aerodynamic body shape variants, while symmetry preserving down sampling retains accuracy with lower computational cost. The framework also outlines data generation guidance that can help engineers identify which additional simulations or labels are valuable to collect next. These results demonstrate a practical and reusable engineering AI workflow for more trustworthy CAE and CFD decision support.

Precision Immobilization Technique (PIT) is a potentially effective intervention maneuver for emergency out-of-control vehicle, but its automation is challenged by highly nonlinear collision dynamics, strict safety constraints, and real-time computation requirements. This work presents a PIT-oriented neural optimal-control framework built around PicoPINN (Planning-Informed Compact Physics-Informed Neural Network), a compact physics-informed surrogate obtained through knowledge distillation, hierarchical parameter clustering, and relation-matrix-based parameter reconstruction. A hierarchical neural-OCP (Optimal Control Problem) architecture is then developed, in which an upper virtual decision layer generates PIT decision packages under scenario constraints and a lower coupled-MPC (Model Predictive Control) layer executes interaction-aware control. To evaluate the framework, we construct a PIT Scenario Dataset and conduct surrogate-model comparison, planning-structure ablation, and multi-fidelity assessment from simulation to scaled by-wire vehicle tests. In simulation, adding the upper planning layer improves PIT success rate from 63.8% to 76.7%, and PicoPINN reduces the original PINN parameter count from 8965 to 812 and achieves the smallest average heading error among the learned surrogates (0.112 rad). Scaled vehicle experiments are further used as evidence of control feasibility, with 3 of 4 low-speed controllable-contact PIT trials achieving successful yaw reversal.

A deep neural network (DNN) has been developed to accurately predict nuclear charge density distributions for nuclei with proton numbers $Z \geq 8$. By incorporating essential nuclear structure features, the model achieves a significant improvement in predictive accuracy over conventional methods. The charge density distributions are analyzed using a Fourier-Bessel (FB) series expansion, and the DNN is trained on a comprehensive dataset derived from relativistic continuum Hartree-Bogoliubov (RCHB) theory calculations. The model demonstrates exceptional performance, with root-mean-square deviations of 0.0123 fm and 0.0198 fm for charge radii on the training and validation sets, respectively, remarkably surpassing the precision of the original RCHB calculations. Beyond advancing nuclear physics research, this high-precision model provides critical data for applications in atomic physics, nuclear astrophysics, and related fields.

Data-driven surrogates can replace expensive multiphysics solvers for parametric PDEs, yet building compact, accurate neural operators for three-dimensional problems remains challenging: in Fourier Neural Operators, dense mode-wise spectral channel mixing scales linearly with the number of retained Fourier modes, inflating parameter counts and limiting real-time deployability. We introduce HQ-LP-FNO, a hybrid quantum-classical FNO that replaces a configurable fraction of these dense spectral blocks with a compact, mode-shared variational quantum circuit mixer whose parameter count is independent of the Fourier mode budget. A parameter-matched classical bottleneck control is co-designed to provide a rigorous evaluation framework. Evaluated on three-dimensional surrogate modeling of high-energy laser processing, coupling heat transfer, melt-pool convection, free-surface deformation, and phase change, HQ-LP-FNO reduces trainable parameters by 15.6% relative to a classical baseline while lowering phase-fraction mean absolute error by 26% and relative temperature MAE from 2.89% to 2.56%. A sweep over the quantum-channel budget reveals that a moderate VQC allocation yields the best temperature metrics across all tested configurations, including the fully classical baseline, pointing toward an optimal classical-quantum partitioning. The ablation confirms that mode-shared mixing, naturally implemented by the VQC through its compact circuit structure, is the dominant contributor to these improvements. A noisy-simulator study under backend-calibrated noise from ibm-torino confirms numerical stability of the quantum mixer across the tested shot range. These results demonstrate that VQC-based parameter-efficient spectral mixing can improve neural operator surrogates for complex multiphysics problems and establish a controlled evaluation protocol for hybrid quantum operator learning in practice.