Michael Penwarden

Michael Penwarden, Ameya D. Jagtap, Shandian Zhe et al.

Physics-informed neural networks (PINNs) as a means of solving partial differential equations (PDE) have garnered much attention in the Computational Science and Engineering (CS&E) world. However, a recent topic of interest is exploring various training (i.e., optimization) challenges - in particular, arriving at poor local minima in the optimization landscape results in a PINN approximation giving an inferior, and sometimes trivial, solution when solving forward time-dependent PDEs with no data. This problem is also found in, and in some sense more difficult, with domain decomposition strategies such as temporal decomposition using XPINNs. We furnish examples and explanations for different training challenges, their cause, and how they relate to information propagation and temporal decomposition. We then propose a new stacked-decomposition method that bridges the gap between time-marching PINNs and XPINNs. We also introduce significant computational speed-ups by using transfer learning concepts to initialize subnetworks in the domain and loss tolerance-based propagation for the subdomains. Finally, we formulate a new time-sweeping collocation point algorithm inspired by the previous PINNs causality literature, which our framework can still describe, and provides a significant computational speed-up via reduced-cost collocation point segmentation. The proposed methods form our unified framework, which overcomes training challenges in PINNs and XPINNs for time-dependent PDEs by respecting the causality in multiple forms and improving scalability by limiting the computation required per optimization iteration. Finally, we provide numerical results for these methods on baseline PDE problems for which unmodified PINNs and XPINNs struggle to train.

Khemraj Shukla, Vivek Oommen, Ahmad Peyvan et al.

Deep neural operators, such as DeepONets, have changed the paradigm in high-dimensional nonlinear regression from function regression to (differential) operator regression, paving the way for significant changes in computational engineering applications. Here, we investigate the use of DeepONets to infer flow fields around unseen airfoils with the aim of shape optimization, an important design problem in aerodynamics that typically taxes computational resources heavily. We present results which display little to no degradation in prediction accuracy, while reducing the online optimization cost by orders of magnitude. We consider NACA airfoils as a test case for our proposed approach, as their shape can be easily defined by the four-digit parametrization. We successfully optimize the constrained NACA four-digit problem with respect to maximizing the lift-to-drag ratio and validate all results by comparing them to a high-order CFD solver. We find that DeepONets have low generalization error, making them ideal for generating solutions of unseen shapes. Specifically, pressure, density, and velocity fields are accurately inferred at a fraction of a second, hence enabling the use of general objective functions beyond the maximization of the lift-to-drag ratio considered in the current work.

Haocheng Dai, Michael Penwarden, Robert M. Kirby et al.

Neural operator learning as a means of mapping between complex function spaces has garnered significant attention in the field of computational science and engineering (CS&E). In this paper, we apply Neural operator learning to the time-of-flight ultrasound computed tomography (USCT) problem. We learn the mapping between time-of-flight (TOF) data and the heterogeneous sound speed field using a full-wave solver to generate the training data. This novel application of operator learning circumnavigates the need to solve the computationally intensive iterative inverse problem. The operator learns the non-linear mapping offline and predicts the heterogeneous sound field with a single forward pass through the model. This is the first time operator learning has been used for ultrasound tomography and is the first step in potential real-time predictions of soft tissue distribution for tumor identification in beast imaging.

Shibo Li, Michael Penwarden, Yiming Xu et al.

Physics-informed neural networks (PINNs) are emerging as popular mesh-free solvers for partial differential equations (PDEs). Recent extensions decompose the domain, apply different PINNs to solve the problem in each subdomain, and stitch the subdomains at the interface. Thereby, they can further alleviate the problem complexity, reduce the computational cost, and allow parallelization. However, the performance of multi-domain PINNs is sensitive to the choice of the interface conditions. While quite a few conditions have been proposed, there is no suggestion about how to select the conditions according to specific problems. To address this gap, we propose META Learning of Interface Conditions (METALIC), a simple, efficient yet powerful approach to dynamically determine appropriate interface conditions for solving a family of parametric PDEs. Specifically, we develop two contextual multi-arm bandit (MAB) models. The first one applies to the entire training course, and online updates a Gaussian process (GP) reward that given the PDE parameters and interface conditions predicts the performance. We prove a sub-linear regret bound for both UCB and Thompson sampling, which in theory guarantees the effectiveness of our MAB. The second one partitions the training into two stages, one is the stochastic phase and the other deterministic phase; we update a GP reward for each phase to enable different condition selections at the two stages to further bolster the flexibility and performance. We have shown the advantage of METALIC on four bench-mark PDE families.

Wenqian Chen, Yucheng Fu, Michael Penwarden et al.

Learning solution operators for systems with complex, varying geometries and parametric physical settings is a central challenge in scientific machine learning. In many-query regimes such as design optimization, control and inverse problems, surrogate modeling must generalize across geometries while allowing flexible evaluation at arbitrary spatial locations. In this work, we propose Arbitrary Geometry-encoded Transformer (ArGEnT), a geometry-aware attention-based architecture for operator learning on arbitrary domains. ArGEnT employs Transformer attention mechanisms to encode geometric information directly from point-cloud representations with three variants-self-attention, cross-attention, and hybrid-attention-that incorporates different strategies for incorporating geometric features. By integrating ArGEnT into DeepONet as the trunk network, we develop a surrogate modeling framework capable of learning operator mappings that depend on both geometric and non-geometric inputs without the need to explicitly parametrize geometry as a branch network input. Evaluation on benchmark problems spanning fluid dynamics, solid mechanics and electrochemical systems, we demonstrate significantly improved prediction accuracy and generalization performance compared with the standard DeepONet and other existing geometry-aware saurrogates. In particular, the cross-attention transformer variant enables accurate geometry-conditioned predictions with reduced reliance on signed distance functions. By combining flexible geometry encoding with operator-learning capabilities, ArGEnT provides a scalable surrogate modeling framework for optimization, uncertainty quantification, and data-driven modeling of complex physical systems.

Zachary Morrow, Michael Penwarden, Brian Chen et al.

Deep neural networks (DNNs) and Kolmogorov-Arnold networks (KANs) are popular methods for function approximation due to their flexibility and expressivity. However, they typically require a large number of trainable parameters to produce a suitable approximation. Beyond making the resulting network less transparent, overparameterization creates a large optimization space, likely producing local minima in training that have quite different generalization errors. In this case, network initialization can have an outsize impact on the model's out-of-sample accuracy. For these reasons, we propose shallow universal polynomial networks (SUPNs). These networks replace all but the last hidden layer with a single layer of polynomials with learnable coefficients, leveraging the strengths of DNNs and polynomials to achieve sufficient expressivity with far fewer parameters. We prove that SUPNs converge at the same rate as the best polynomial approximation of the same degree, and we derive explicit formulas for quasi-optimal SUPN parameters. We complement theory with an extensive suite of numerical experiments involving SUPNs, DNNs, KANs, and polynomial projection in one, two, and ten dimensions, consisting of over 13,000 trained models. On the target functions we numerically studied, for a given number of trainable parameters, the approximation error and variability are often lower for SUPNs than for DNNs and KANs by an order of magnitude. In our examples, SUPNs even outperform polynomial projection on non-smooth functions.

Michael Penwarden, Houman Owhadi, Robert M. Kirby

Physics-informed machine learning (PIML) as a means of solving partial differential equations (PDE) has garnered much attention in the Computational Science and Engineering (CS&E) world. This topic encompasses a broad array of methods and models aimed at solving a single or a collection of PDE problems, called multitask learning. PIML is characterized by the incorporation of physical laws into the training process of machine learning models in lieu of large data when solving PDE problems. Despite the overall success of this collection of methods, it remains incredibly difficult to analyze, benchmark, and generally compare one approach to another. Using Kolmogorov n-widths as a measure of effectiveness of approximating functions, we judiciously apply this metric in the comparison of various multitask PIML architectures. We compute lower accuracy bounds and analyze the model's learned basis functions on various PDE problems. This is the first objective metric for comparing multitask PIML architectures and helps remove uncertainty in model validation from selective sampling and overfitting. We also identify avenues of improvement for model architectures, such as the choice of activation function, which can drastically affect model generalization to "worst-case" scenarios, which is not observed when reporting task-specific errors. We also incorporate this metric into the optimization process through regularization, which improves the models' generalizability over the multitask PDE problem.

Seung Whan Chung, Stephen Castonguay, Sumanta Roy et al.

Physics-informed neural networks (PINNs) have emerged as a flexible framework for solving partial differential equations, but their performance on interface problems remains challenging because continuity and flux conditions are typically imposed through soft penalty terms. The standard soft-constraint formulation leads to imperfect interface enforcement and degraded accuracy near interfaces. We introduce two ansatz-based hard-constrained PINN formulations for interface problems that embed the interface physics into the solution representation and thereby decouple interface enforcement from PDE residual minimization. The first, termed the windowing approach, constructs the trial space from compactly supported windowed subnetworks so that interface continuity and flux balance are satisfied by design. The second, called the buffer approach, augments unrestricted subnetworks with auxiliary buffer functions that enforce boundary and interface constraints at discrete points through a lightweight correction. We study these formulations on one- and two-dimensional elliptic interface benchmarks and compare them with soft-constrained baselines. In one-dimensional problems, hard constraints consistently improve interface fidelity and remove the need for loss-weight tuning; the windowing approach attains very high accuracy (as low as $O(10^{-9})$) on simple structured cases, whereas the buffer approach remains accurate ($\sim O(10^{-5})$) across a wider range of source terms and interface configurations. In two dimensions, the buffer formulation is shown to be more robust because it enforces constraints through a discrete buffer correction, as the windowing construction becomes more sensitive to overlap and corner effects and over-constrains the problem. This positions the buffer method as a straightforward and geometrically flexible approach to complex interface problems.

Michael Penwarden, Shandian Zhe, Akil Narayan et al.

Physics-informed neural networks (PINNs) as a means of discretizing partial differential equations (PDEs) are garnering much attention in the Computational Science and Engineering (CS&E) world. At least two challenges exist for PINNs at present: an understanding of accuracy and convergence characteristics with respect to tunable parameters and identification of optimization strategies that make PINNs as efficient as other computational science tools. The cost of PINNs training remains a major challenge of Physics-informed Machine Learning (PiML) - and, in fact, machine learning (ML) in general. This paper is meant to move towards addressing the latter through the study of PINNs on new tasks, for which parameterized PDEs provides a good testbed application as tasks can be easily defined in this context. Following the ML world, we introduce metalearning of PINNs with application to parameterized PDEs. By introducing metalearning and transfer learning concepts, we can greatly accelerate the PINNs optimization process. We present a survey of model-agnostic metalearning, and then discuss our model-aware metalearning applied to PINNs as well as implementation considerations and algorithmic complexity. We then test our approach on various canonical forward parameterized PDEs that have been presented in the emerging PINNs literature.

Michael Penwarden, Shandian Zhe, Akil Narayan et al.

Multifidelity simulation methodologies are often used in an attempt to judiciously combine low-fidelity and high-fidelity simulation results in an accuracy-increasing, cost-saving way. Candidates for this approach are simulation methodologies for which there are fidelity differences connected with significant computational cost differences. Physics-informed Neural Networks (PINNs) are candidates for these types of approaches due to the significant difference in training times required when different fidelities (expressed in terms of architecture width and depth as well as optimization criteria) are employed. In this paper, we propose a particular multifidelity approach applied to PINNs that exploits low-rank structure. We demonstrate that width, depth, and optimization criteria can be used as parameters related to model fidelity, and show numerical justification of cost differences in training due to fidelity parameter choices. We test our multifidelity scheme on various canonical forward PDE models that have been presented in the emerging PINNs literature.