Reduced-Order Modeling

We propose KROM, a kernel-based reduced-order framework for fast solution of nonlinear partial differential equations. KROM formulates PDE solution as a minimum-norm (Gaussian-process) recovery problem in an RKHS, and accelerates the resulting kernel solves by sparsifying the precision matrix via sparse Cholesky factorization. A central ingredient is an empirical kernel constructed from a snapshot library of PDE solutions (generated under varying forcings, initial data, boundary data, or parameters). This snapshot-driven kernel adapts to problem-specific structure -- boundary behavior, oscillations, nonsmooth features, linear constraints, conservation and dissipation laws -- thereby reducing the dependence on hand-tuned stationary kernels. The resulting method yields an implicit reduced model: after sparsification, only a localized subset of effective degrees of freedom is used online. We report numerical results for semilinear elliptic equations, discontinuous-coefficient Darcy flow, viscous Burgers, Allen--Cahn, and two-dimensional Navier--Stokes, showing that empirical kernels can match or outperform Matérn baselines, especially in nonsmooth regimes. We also provide error bounds that separate discretization effects, snapshot-space approximation error, and sparse-Cholesky approximation error.

We propose an efficient retraining strategy for a parameterized Reduced Order Model (ROM) that attains accuracy comparable to full retraining while requiring only a fraction of the computational time and relying solely on sparse observations of the full system. The architecture employs an encode-process-decode structure: a Variational Autoencoder (VAE) to perform dimensionality reduction, and a transformer network to evolve the latent states and model the dynamics. The ROM is parameterized by an external control variable, the Reynolds number in the Navier-Stokes setting, with the transformer exploiting attention mechanisms to capture both temporal dependencies and parameter effects. The probabilistic VAE enables stochastic sampling of trajectory ensembles, providing predictive means and uncertainty quantification through the first two moments. After initial training on a limited set of dynamical regimes, the model is adapted to out-of-sample parameter regions using only sparse data. Its probabilistic formulation naturally supports ensemble generation, which we employ within an ensemble Kalman filtering framework to assimilate data and reconstruct full-state trajectories from minimal observations. We further show that, for the dynamical system considered, the dominant source of error in out-of-sample forecasts stems from distortions of the latent manifold rather than changes in the latent dynamics. Consequently, retraining can be limited to the autoencoder, allowing for a lightweight, computationally efficient adaptation procedure with very sparse fine-tuning data.

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.

AI for science (AI4Science) models often suffer from discretization: learned representations remain tied to the training grid, limiting transfer across resolutions, solvers and applications. We introduce Neural Proper Orthogonal Decomposition (Neural-POD), a plug-and-play neural operator that learns nonlinear, orthogonal basis functions directly in function space and can be integrated in both projection-based reduced order models and operator-learning frameworks such as DeepONet. Neural-POD replaces SVD-derived, resolution-dependent linear modes with continuous, resolution-invariant bases learned via sequential residual minimization, analogous to Gram-Schmidt orthogonalization. The framework supports training under task-specific norms (e.g., $L^2$, $L^1$), improves out-of-distribution generalization to unseen parameter regimes, and captures nonlinear structure in complex systems. Because the learned bases are interpretable and reusable, Neural-POD serves as a general representation module for AI4Science workflows. We demonstrate Neural-POD on Burgers' and Navier-Stokes equations.

This work develops an active learning framework to intelligently enrich data-driven reduced-order models (ROMs) of parametric dynamical systems, which can serve as the foundation of virtual assets in a digital twin. Data-driven ROMs are explainable, computationally efficient scientific machine learning models that aim to preserve the underlying physics of complex dynamical simulations. Since the quality of data-driven ROMs is sensitive to the quality of the limited training data, we seek to identify training parameters for which using the associated training data results in the best possible parametric ROM. Our approach uses the operator inference methodology, a regression-based strategy which can be tailored to particular parametric structure for a large class of problems. We establish a probabilistic version of parametric operator inference, casting the learning problem as a Bayesian linear regression. Prediction uncertainties stemming from the resulting probabilistic ROM solutions are used to design a sequential adaptive sampling scheme to select new training parameter vectors that promote ROM stability and accuracy globally in the parameter domain. We conduct numerical experiments for several nonlinear parametric systems of partial differential equations and compare the results to ROMs trained on random parameter samples. The results demonstrate that the proposed adaptive sampling strategy consistently yields more stable and accurate ROMs than random sampling does under the same computational budget.

This paper presents a novel hybrid approach for coupling subdomain-local non-intrusive Operator Inference (OpInf) reduced order models (ROMs) with each other and with subdomain-local high-fidelity full order models (FOMs) with using the overlapping Schwarz alternating method (O-SAM). The proposed methodology addresses significant challenges in multiscale modeling and simulation, particularly the long runtime and complex mesh generation requirements associated with traditional high-fidelity simulations. By leveraging the flexibility of O-SAM, we enable the seamless integration of disparate models, meshes, and time integration schemes, enhancing computational efficiency while maintaining high accuracy. Our approach is demonstrated through a series of numerical experiments on complex three-dimensional (3D) solid dynamics problems, showcasing speedups of up to 106x compared to conventional FOM-FOM couplings. This work paves the way for more efficient simulation workflows in engineering applications, with potential extensions to a wide range of partial differential equations.

While data-driven techniques are powerful tools for reduced-order modeling of systems with chaotic dynamics, great potential remains for leveraging known physics (i.e. a full-order model (FOM)) to improve predictive capability. We develop a hybrid reduced order model (ROM), informed by both data and FOM, for evolving spatiotemporal chaotic dynamics on an invariant manifold whose coordinates are found using an autoencoder. This approach projects the vector field of the FOM onto the invariant manifold; then, this physics-derived vector field is either corrected using dynamic data, or used as a Bayesian prior that is updated with data. In both cases, the neural ordinary differential equation approach is used. We consider simulated data from the Kuramoto-Sivashinsky and complex Ginzburg-Landau equations. Relative to the data-only approach, for scenarios of abundant data, scarce data, and even an incorrect FOM (i.e. erroneous parameter values), the hybrid approach yields substantially improved time-series predictions.