Surrogate Modeling

Dominant approaches for modelling Partial Differential Equations (PDEs) rely on deterministic predictions, yet many physical systems of interest are inherently chaotic and uncertain. While training probabilistic models from scratch is possible, it is computationally expensive and fails to leverage the significant resources already invested in high-performing deterministic backbones. In this work, we adopt a training-efficient strategy to transform pre-trained deterministic models into probabilistic ones via retrofitting with a proper scoring rule: the Continuous Ranked Probability Score (CRPS). Crucially, this approach is architecture-agnostic: it applies the same adaptation mechanism across distinct model backbones with minimal code modifications. The method proves highly effective across different scales of pre-training: for models trained on single dynamical systems, we achieve 20-54% reductions in rollout CRPS and up to 30% improvements in variance-normalised RMSE (VRMSE) relative to compute-matched deterministic fine-tuning. We further validate our approach on a PDE foundation model, trained on multiple systems and retrofitted on the dataset of interest, to show that our probabilistic adaptation yields an improvement of up to 40% in CRPS and up to 15% in VRMSE compared to deterministic fine-tuning. Validated across diverse architectures and dynamics, our results show that probabilistic PDE modelling need not require retraining from scratch, but can be unlocked from existing deterministic backbones with modest additional training cost.

Differentiable logic gate networks (DLGNs) learn compact, interpretable Boolean circuits via gradient-based training, but all existing variants are restricted to the 16 two-input binary gates. Extending DLGNs to Ternary Kleene $K_3$ logic and training DTLGNs where the UNKNOWN state enables principled abstention under uncertainty is desirable. However, the support set of potential gates per neuron explodes to $19{,}683$, making the established softmax-over-gates training approach intractable. We introduce Polynomial Surrogate Training (PST), which represents each ternary neuron as a degree-$(2,2)$ polynomial with 9 learnable coefficients (a $2{,}187\times$ parameter reduction) and prove that the gap between the trained network and its discretized logic circuit is bounded by a data-independent commitment loss that vanishes at convergence. Scaling experiments from 48K to 512K neurons on CIFAR-10 demonstrate that this hardening gap contracts with overparameterization. Ternary networks train $2$-$3\times$ faster than binary DLGNs and discover true ternary gates that are functionally diverse. On synthetic and tabular tasks we find that the UNKNOWN output acts as a Bayes-optimal uncertainty proxy, enabling selective prediction in which ternary circuits surpass binary accuracy once low-confidence predictions are filtered. More broadly, PST establishes a general polynomial-surrogate methodology whose parameterization cost grows only quadratically with logic valence, opening the door to many-valued differentiable logic.

The coastal regions of the eastern and southern United States are impacted by severe storm events, leading to significant loss of life and properties. Accurately forecasting storm surge and wind impacts from hurricanes is essential for mitigating some of the impacts, e.g., timely preparation of evacuations and other countermeasures. Physical simulation models like the ADCIRC hydrodynamics model, which run on high-performance computing resources, are sophisticated tools that produce increasingly accurate forecasts as the resolution of the computational meshes improves. However, a major drawback of these models is the significant time required to generate results at very high resolutions, which may not meet the near real-time demands of emergency responders. The presented work introduces HURRI-GAN, a novel AI-driven approach that augments the results produced by physical simulation models using time series generative adversarial networks (TimeGAN) to compensate for systemic errors of the physical model, thus reducing the necessary mesh size and runtime without loss in forecasting accuracy. We present first results in extrapolating model bias corrections for the spatial regions beyond the positions of the water level gauge stations. The presented results show that our methodology can accurately generate bias corrections at target locations spatially beyond gauge stations locations. The model's performance, as indicated by low root mean squared error (RMSE) values, highlights its capability to generate accurate extrapolated data. Applying the corrections generated by HURRI-GAN on the ADCIRC modeled water levels resulted in improving the overall prediction on the majority of the testing gauge stations.

Modelling rock-fluid interaction requires solving a set of partial differential equations (PDEs) to predict the flow behaviour and the reactions of the fluid with the rock on the interfaces. Conventional high-fidelity numerical models require a high resolution to obtain reliable results, resulting in huge computational expense. This restricts the applicability of these models for multi-query problems, such as uncertainty quantification and optimisation, which require running numerous scenarios. As a cheaper alternative to high-fidelity models, this work develops eight surrogate models for predicting the fluid flow in porous media. Four of these are reduced-order models (ROM) based on one neural network for compression and another for prediction. The other four are single neural networks with the property of grid-size invariance; a term which we use to refer to image-to-image models that are capable of inferring on computational domains that are larger than those used during training. In addition to the novel grid-size-invariant framework for surrogate models, we compare the predictive performance of UNet and UNet++ architectures, and demonstrate that UNet++ outperforms UNet for surrogate models. Furthermore, we show that the grid-size-invariant approach is a reliable way to reduce memory consumption during training, resulting in good correlation between predicted and ground-truth values and outperforming the ROMs analysed. The application analysed is particularly challenging because fluid-induced rock dissolution results in a non-static solid field and, consequently, it cannot be used to help in adjustments of the future prediction.

Time-series foundation models (TSFMs) have achieved strong univariate forecasting through large-scale pre-training, yet effectively extending this success to multivariate forecasting remains challenging. To address this, we propose DualWeaver, a novel framework that adapts univariate TSFMs (Uni-TSFMs) for multivariate forecasting by using a pair of learnable, structurally symmetric surrogate series. Generated by a shared auxiliary feature-fusion module that captures cross-variable dependencies, these surrogates are mapped to TSFM-compatible series via the forecasting objective. The symmetric structure enables parameter-free reconstruction of final predictions directly from the surrogates, without additional parametric decoding. A theoretically grounded regularization term is further introduced to enhance robustness against adaptation collapse. Extensive experiments on diverse real-world datasets show that DualWeaver outperforms state-of-the-art multivariate forecasters in both accuracy and stability. We release the code at https://github.com/li-jinpeng/DualWeaver.

Gaussian process (GP) surrogates are the default tool for emulating expensive computer experiments, but cubic cost, stationarity assumptions, and Gaussian predictive distributions limit their reach. We propose Generative Bayesian Computation (GBC) via Implicit Quantile Networks (IQNs) as a surrogate framework that targets all three limitations. GBC learns the full conditional quantile function from input--output pairs; at test time, a single forward pass per quantile level produces draws from the predictive distribution. Across fourteen benchmarks we compare GBC to four GP-based methods. GBC improves CRPS by 11--26% on piecewise jump-process benchmarks, by 14% on a ten-dimensional Friedman function, and scales linearly to 90,000 training points where dense-covariance GPs are infeasible. A boundary-augmented variant matches or outperforms Modular Jump GPs on two-dimensional jump datasets (up to 46% CRPS improvement). In active learning, a randomized-prior IQN ensemble achieves nearly three times lower RMSE than deep GP active learning on Rocket LGBB. Overall, GBC records a favorable point estimate in 12 of 14 comparisons. GPs retain an edge on smooth surfaces where their smoothness prior provides effective regularization.

In engineering design and scientific computing, computational cost and predictive accuracy are intrinsically coupled. High-fidelity simulations provide accurate predictions but at substantial computational costs, while lower-fidelity approximations offer efficiency at the expense of accuracy. Multi-fidelity surrogate modelling addresses this trade-off by combining abundant low-fidelity data with sparse high-fidelity observations. However, existing methods rely on global correlation assumptions that can often fail in practice to capture how fidelity relationships vary across the input space, leading to poor performance, particularly under tight budget constraints. We introduce MAST, a method that blends corrected low-fidelity observations with high-fidelity predictions, trusting high-fidelity near observed samples and relying on corrected low-fidelity elsewhere. MAST achieves this through explicit discrepancy modelling and distance-based weighting with closed-form variance propagation, producing a single heteroscedastic Gaussian process. Across multi-fidelity synthetic benchmarks, MAST shows a marked improvement over the current state-of-the-art techniques. Crucially, MAST maintains robust performance across varying total budget and fidelity gaps, conditions under which competing methods exhibit significant degradation or unstable behaviour. More broadly, MAST provides a spatially adaptive framework for multi-fidelity Gaussian-process modelling, in which the contribution of low-fidelity information is governed by its proximity to high-fidelity calibration data, opening a new direction for more reliable surrogate construction under sparse and budget-constrained settings.

Reliable prediction of hydraulic performance is challenging for Piano Key Weir (PKW) design because discharge capacity depends on three-dimensional geometry and operating conditions. Surrogate models can accelerate hydraulic-structure design, but progress is limited by scarce large, well-documented datasets that jointly capture geometric variation, operating conditions, and functional performance. This study presents WeirNet, a large 3D CFD benchmark dataset for geometric surrogate modeling of PKWs. WeirNet contains 3,794 parametric, feasibility-constrained rectangular and trapezoidal PKW geometries, each scheduled at 19 discharge conditions using a consistent free-surface OpenFOAM workflow, resulting in 71,387 completed simulations that form the benchmark and with complete discharge coefficient labels. The dataset is released as multiple modalities compact parametric descriptors, watertight surface meshes and high-resolution point clouds together with standardized tasks and in-distribution and out-of-distribution splits. Representative surrogate families are benchmarked for discharge coefficient prediction. Tree-based regressors on parametric descriptors achieve the best overall accuracy, while point- and mesh-based models remain competitive and offer parameterization-agnostic inference. All surrogates evaluate in milliseconds per sample, providing orders-of-magnitude speedups over CFD runtimes. Out-of-distribution results identify geometry shift as the dominant failure mode compared to unseen discharge values, and data-efficiency experiments show diminishing returns beyond roughly 60% of the training data. By publicly releasing the dataset together with simulation setups and evaluation pipelines, WeirNet establishes a reproducible framework for data-driven hydraulic modeling and enables faster exploration of PKW designs during the early stages of hydraulic planning.

High-fidelity computational models of cardiac mechanics provide mechanistic insight into the heart function but are computationally prohibitive for routine clinical use. Surrogate models can accelerate simulations, but generalization across diverse anatomies is challenging, particularly in data-scarce settings. We propose a two-step framework that decouples geometric representation from learning the physics response, to enable shape-informed surrogate modeling under data-scarce conditions. First, a shape model learns a compact latent representation of left ventricular geometries. The learned latent space effectively encodes anatomies and enables synthetic geometries generation for data augmentation. Second, a neural field-based surrogate model, conditioned on this geometric encoding, is trained to predict ventricular displacement under external loading. The proposed architecture performs positional encoding by using universal ventricular coordinates, which improves generalization across diverse anatomies. Geometric variability is encoded using two alternative strategies, which are systematically compared: a PCA-based approach suitable for working with point cloud representations of geometries, and a DeepSDF-based implicit neural representation learned directly from point clouds. Overall, our results, obtained on idealized and patient-specific datasets, show that the proposed approaches allow for accurate predictions and generalization to unseen geometries, and robustness to noisy or sparsely sampled inputs.

Despite the success of machine learning (ML) in surrogate modeling, its use in radiation dose assessment is limited by safety-critical constraints, scarce training-ready data, and challenges in selecting suitable architectures for physics-dominated systems. Within this context, rapid and accurate plume shine dose estimation serves as a practical test case, as it is critical for nuclear facility safety assessment and radiological emergency response, while conventional photon-transport-based calculations remain computationally expensive. In this work, an interpolation-assisted ML framework was developed using discrete dose datasets generated with the pyDOSEIA suite for 17 gamma-emitting radionuclides across varying downwind distances, release heights, and atmospheric stability categories. The datasets were augmented using shape-preserving interpolation to construct dense, high-resolution training data. Two tree-based ML models (Random Forest and XGBoost) and one deep learning (DL) model (TabNet) were evaluated to examine predictive performance and sensitivity to dataset resolution. All models showed higher prediction accuracy with the interpolated high-resolution dataset than with the discrete data; however, XGBoost consistently achieved the highest accuracy. Interpretability analysis using permutation importance (tree-based models) and attention-based feature attribution (TabNet) revealed that performance differences stem from how the models utilize input features. Tree-based models focus mainly on dominant geometry-dispersion features (release height, stability category, and downwind distance), treating radionuclide identity as a secondary input, whereas TabNet distributes attention more broadly across multiple variables. For practical deployment, a web-based GUI was developed for interactive scenario evaluation and transparent comparison with photon-transport reference calculations.

Time series (TS) modeling has come a long way from early statistical, mainly linear, approaches to the current trend in TS foundation models. With a lot of hype and industrial demand in this field, it is not always clear how much progress there really is. To advance TS forecasting and analysis to the next level, here we argue that the field needs a dynamical systems (DS) perspective. TS of observations from natural or engineered systems almost always originate from some underlying DS, and arguably access to its governing equations would yield theoretically optimal forecasts. This is the promise of DS reconstruction (DSR), a class of ML/AI approaches that aim to infer surrogate models of the underlying DS from data. But models based on DS principles offer other profound advantages: Beyond short-term forecasts, they enable to predict the long-term statistics of an observed system, which in many practical scenarios may be the more relevant quantities. DS theory furthermore provides domain-independent theoretical insight into mechanisms underlying TS generation, and thereby will inform us, e.g., about upper bounds on performance of any TS model, generalization into unseen regimes as in tipping points, or potential control strategies. After reviewing some of the central concepts, methods, measures, and models in DS theory and DSR, we will discuss how insights from this field can advance TS modeling in crucial ways, enabling better forecasting with much lower computational and memory footprints. We conclude with a number of specific suggestions for translating insights from DSR into TS modeling.

Machine learning surrogates are increasingly used in engineering to accelerate costly simulations, yet distribution shifts between training and deployment often cause severe performance degradation (e.g., unseen geometries or configurations). Test-Time Adaptation (TTA) can mitigate such shifts, but existing methods are largely developed for lower-dimensional classification with structured outputs and visually aligned input-output relationships, making them unstable for the high-dimensional, unstructured and regression problems common in simulation. We address this challenge by proposing a TTA framework based on storing maximally informative (D-optimal) statistics, which jointly enables stable adaptation and principled parameter selection at test time. When applied to pretrained simulation surrogates, our method yields up to 7% out-of-distribution improvements at negligible computational cost. To the best of our knowledge, this is the first systematic demonstration of effective TTA for high-dimensional simulation regression and generative design optimization, validated on the SIMSHIFT and EngiBench benchmarks.

The high computational cost of phase field simulations remains a major limitation for predicting dendritic solidification in metals, particularly in additive manufacturing, where microstructural control is critical. This work presents a surrogate model for dendritic solidification that employs uncertainty-driven adaptive sampling with XGBoost and CNNs, including a self-supervised strategy, to efficiently approximate the spatio-temporal evolution while reducing costly phase field simulations. The proposed adaptive strategy leverages model uncertainty, approximated via Monte Carlo dropout for CNNs and bagging for XGBoost, to identify high-uncertainty regions where new samples are generated locally within hyperspheres, progressively refining the spatio-temporal design space and achieving accurate predictions with significantly fewer phase field simulations than an Optimal Latin Hypercube Sampling optimized via discrete Particle Swarm Optimization (OLHS-PSO). The framework systematically investigates how temporal instance selection, adaptive sampling, and the choice between domain-informed and data-driven surrogates affect spatio-temporal model performance. Evaluation considers not only computational cost but also the number of expensive phase field simulations, surrogate accuracy, and associated $CO_2$ emissions, providing a comprehensive assessment of model performance as well as their related environmental impact.

We introduce Deep Jump Gaussian Processes (DJGP), a novel method for surrogate modeling of a piecewise continuous function on a high-dimensional domain. DJGP addresses the limitations of conventional Jump Gaussian Processes (JGP) in high-dimensional input spaces by integrating region-specific, locally linear projections with JGP modeling. These projections employ region-dependent matrices to capture local low-dimensional subspace structures, making them well suited to the inherently localized modeling behavior of JGPs, a variant of local Gaussian processes. To control model complexity, we place a Gaussian Process prior on the projection matrices, allowing them to evolve smoothly across the input space. The projected inputs are then modeled with a JGP to capture piecewise continuous relationships with the response. This yields a distinctive two-layer deep learning of GP/JGP. We further develop a scalable variational inference algorithm to jointly learn the projection matrices and JGP hyperparameters. Rigorous theoretical analysis and extensive empirical studies are provided to justify the proposed approach. In particular, we derive an oracle error bound for DJGP and decompose it into four distinct sources of error, which are then linked to practical implications. Experiments on synthetic and benchmark datasets demonstrate that DJGP achieves superior predictive accuracy and more reliable uncertainty quantification compared with existing methods.

Climate policy analysis requires models that capture multi-gas climate effects, but such models are too slow to embed in reinforcement learning loops at scale. In collaboration with the European Environment Agency, we develop a multi-agent reinforcement learning (MARL) framework that integrates a higher-fidelity climate surrogate as the environment transition, enabling regional agents to learn policies under multi-gas dynamics. We train a recurrent surrogate on $20{,}000$ multi-gas emission pathways to emulate CICERO-SCM. The surrogate achieves near-simulator accuracy (global-mean temperature RMSE $\approx\!4\!\times \!10^{-4}\,\mathrm{K}$) with $\sim\!1000\times$ faster one-step inference and yields $>\!100\times$ end-to-end MARL training speed-up. We show policy agreement with the simulator in tractable settings and propose a replay- and rank-consistency test (Kendall's $τ$) for assessing policy fidelity when simulator-in-the-loop training is infeasible. This enables large-scale multi-agent policy experiments while retaining high-fidelity multi-gas climate response.

Spatial prediction refers to the estimation of unobserved values from spatially distributed observations. Although recent advances have improved the capacity to model diverse observation types, adoption in practice remains limited in industries that demand interpretability. To mitigate this gap, surrogate models that explain black-box predictors provide a promising path toward interpretable decision making. In this study, we propose a graph partitioning problem to construct spatial segments that minimize the sum of within-segment variances of individual predictions. The assignment of data points to segments can be formulated as a mixed-integer quadratic programming problem. While this formulation potentially enables the identification of exact segments, its computational complexity becomes prohibitive as the number of data points increases. Motivated by this challenge, we develop an approximation scheme that leverages the structural properties of graph partitioning. Experimental results demonstrate the computational efficiency of this approximation in identifying spatial segments.

We present a bifidelity method for uncertainty quantification of parameter estimates in complex systems, leveraging generative models trained to sample the target conditional distribution. In the Bayesian inference setting, traditional parameter estimation methods rely on repeated simulations of potentially expensive forward models to determine the posterior distribution of the parameter values, which may result in computationally intractable workflows. Furthermore, methods such as Markov Chain Monte Carlo (MCMC) necessitate rerunning the entire algorithm for each new data observation, further increasing the computational burden. Hence, we propose a novel method for efficiently obtaining posterior distributions of parameter estimates for high-fidelity models given data observations of interest. The method first constructs a low-fidelity, conditional generative model capable of amortized Bayesian inference and hence rapid posterior density approximation over a wide-range of data observations. When higher accuracy is needed for a specific data observation, the method employs adaptive refinement of the density approximation. It uses outputs from the low-fidelity generative model to refine the parameter sampling space, ensuring efficient use of the computationally expensive high-fidelity solver. Subsequently, a high-fidelity, unconditional generative model is trained to achieve greater accuracy in the target posterior distribution. Both low- and high- fidelity generative models enable efficient sampling from the target posterior and do not require repeated simulation of the high-fidelity forward model. We demonstrate the effectiveness of the proposed method on several numerical examples, including cases with multi-modal densities, as well as an application in plasma physics for a runaway electron simulation model.

Surrogate models of parametric dynamical systems are essential for many-query and real-time predictions in engineering applications such as design optimization and digital twins. However, generating high-fidelity (HF) training data over a broad range of parameters and operating conditions remains computationally expensive. To address this challenge, we propose a Bayesian multi-fidelity Laplace neural operator (MF-LNO) for uncertainty-aware active learning of oscillatory parametric PDEs. Specifically, the proposed Bayesian MF-LNO iteratively calibrates the discrepancy between low- and high-fidelity data, where predictive uncertainty guides the adaptive acquisition of informative HF trajectories. Such predictive uncertainty is quantified via replica-exchange stochastic gradient Langevin dynamics (reSGLD), whose broad posterior exploration enables uncertainty to serve as an error indicator for adaptive HF sample acquisition. Numerical experiments on the Lorenz system, Duffing oscillator, and beam dynamics demonstrate that uncertainty-guided HF sample acquisition consistently outperforms random sampling, while the proposed Bayesian MF-LNO achieves higher prediction accuracy than MF-DeepONet with predictive uncertainty quantification. These results demonstrate that Bayesian multi-fidelity LNOs, combined with uncertainty-guided active learning, provide a data-efficient framework for operator learning in engineering dynamical systems.

We introduce a local surrogate approach for explainable time-series forecasting. An initially non-interpretable predictive model to improve the forecast of a classical time-series 'base model' is used. 'Explainability' of the correction is provided by fitting the base model again to the data from which the error prediction is removed (subtracted), yielding a difference in the model parameters which can be interpreted. We provide illustrative examples to demonstrate the potential of the method to discover and explain underlying patterns in the data.