This paper introduces the Kernel Neural Operator (KNO), a novel operator learning technique that uses deep kernel-based integral operators in conjunction with quadrature for function-space approximation of operators (maps from functions to functions). KNOs use parameterized, closed-form, finitely-smooth, and compactly-supported kernels with trainable sparsity parameters within the integral operators to significantly reduce the number of parameters that must be learned relative to existing neural operators. Moreover, the use of quadrature for numerical integration endows the KNO with geometric flexibility that enables operator learning on irregular geometries. Numerical results demonstrate that on existing benchmarks the training and test accuracy of KNOs is higher than popular operator learning techniques while using at least an order of magnitude fewer trainable parameters. KNOs thus represent a new paradigm of low-memory, geometrically-flexible, deep operator learning, while retaining the implementation simplicity and transparency of traditional kernel methods from both scientific computing and machine learning.
Operator learning based on neural operators has emerged as a promising paradigm for the data-driven approximation of operators, mapping between infinite-dimensional Banach spaces. Despite significant empirical progress, our theoretical understanding regarding the efficiency of these approximations remains incomplete. This work addresses the parametric complexity of neural operator approximations for the general class of Lipschitz continuous operators. Motivated by recent findings on the limitations of specific architectures, termed curse of parametric complexity, we here adopt an information-theoretic perspective. Our main contribution establishes lower bounds on the metric entropy of Lipschitz operators in two approximation settings; uniform approximation over a compact set of input functions, and approximation in expectation, with input functions drawn from a probability measure. It is shown that these entropy bounds imply that, regardless of the activation function used, neural operator architectures attaining an approximation accuracy $\epsilon$ must have a size that is exponentially large in $\epsilon^{-1}$. The size of architectures is here measured by counting the number of encoded bits necessary to store the given model in computational memory. The results of this work elucidate fundamental trade-offs and limitations in operator learning.
Prolonged contact between a corrosive liquid and metal alloys can cause progressive dealloying. For such liquid-metal dealloying (LMD) process, phase field models have been developed. However, the governing equations often involve coupled non-linear partial differential equations (PDE), which are challenging to solve numerically. In particular, stiffness in the PDEs requires an extremely small time steps (e.g. $10^{-12}$ or smaller). This computational bottleneck is especially problematic when running LMD simulation until a late time horizon is required. This motivates the development of surrogate models capable of leaping forward in time, by skipping several consecutive time steps at-once. In this paper, we propose U-Shaped Adaptive Fourier Neural Operators (U-AFNO), a machine learning (ML) model inspired by recent advances in neural operator learning. U-AFNO employs U-Nets for extracting and reconstructing local features within the physical fields, and passes the latent space through a vision transformer (ViT) implemented in the Fourier space (AFNO). We use U-AFNOs to learn the dynamics mapping the field at a current time step into a later time step. We also identify global quantities of interest (QoI) describing the corrosion process (e.g. the deformation of the liquid-metal interface) and show that our proposed U-AFNO model is able to accurately predict the field dynamics, in-spite of the chaotic nature of LMD. Our model reproduces the key micro-structure statistics and QoIs with a level of accuracy on-par with the high-fidelity numerical solver. We also investigate the opportunity of using hybrid simulations, in which we alternate forward leap in time using the U-AFNO with high-fidelity time stepping. We demonstrate that while advantageous for some surrogate model design choices, our proposed U-AFNO model in fully auto-regressive settings consistently outperforms hybrid schemes.
Operator learning problems arise in many key areas of scientific computing where Partial Differential Equations (PDEs) are used to model physical systems. In such scenarios, the operators map between Banach or Hilbert spaces. In this work, we tackle the problem of learning operators between Banach spaces, in contrast to the vast majority of past works considering only Hilbert spaces. We focus on learning holomorphic operators - an important class of problems with many applications. We combine arbitrary approximate encoders and decoders with standard feedforward Deep Neural Network (DNN) architectures - specifically, those with constant width exceeding the depth - under standard $\ell^2$-loss minimization. We first identify a family of DNNs such that the resulting Deep Learning (DL) procedure achieves optimal generalization bounds for such operators. For standard fully-connected architectures, we then show that there are uncountably many minimizers of the training problem that yield equivalent optimal performance. The DNN architectures we consider are `problem agnostic', with width and depth only depending on the amount of training data $m$ and not on regularity assumptions of the target operator. Next, we show that DL is optimal for this problem: no recovery procedure can surpass these generalization bounds up to log terms. Finally, we present numerical results demonstrating the practical performance on challenging problems including the parametric diffusion, Navier-Stokes-Brinkman and Boussinesq PDEs.
We obtain a new universal approximation theorem for continuous (possibly nonlinear) operators on arbitrary Banach spaces using the Leray-Schauder mapping. Moreover, we introduce and study a method for operator learning in Banach spaces $L^p$ of functions with multiple variables, based on orthogonal projections on polynomial bases. We derive a universal approximation result for operators where we learn a linear projection and a finite dimensional mapping under some additional assumptions. For the case of $p=2$, we give some sufficient conditions for the approximation results to hold. This article serves as the theoretical framework for a deep learning methodology in operator learning.
We introduce a novel two-level overlapping additive Schwarz preconditioner for accelerating the training of scientific machine learning applications. The design of the proposed preconditioner is motivated by the nonlinear two-level overlapping additive Schwarz preconditioner. The neural network parameters are decomposed into groups (subdomains) with overlapping regions. In addition, the network's feed-forward structure is indirectly imposed through a novel subdomain-wise synchronization strategy and a coarse-level training step. Through a series of numerical experiments, which consider physics-informed neural networks and operator learning approaches, we demonstrate that the proposed two-level preconditioner significantly speeds up the convergence of the standard (LBFGS) optimizer while also yielding more accurate machine learning models. Moreover, the devised preconditioner is designed to take advantage of model-parallel computations, which can further reduce the training time.
The framework of deep operator network (DeepONet) has been widely exploited thanks to its capability of solving high dimensional partial differential equations. In this paper, we incorporate DeepONet with a recently developed policy iteration scheme to numerically solve optimal control problems and the corresponding Hamilton--Jacobi--Bellman (HJB) equations. A notable feature of our approach is that once the neural network is trained, the solution to the optimal control problem and HJB equations with different terminal functions can be inferred quickly thanks to the unique feature of operator learning. Furthermore, a quantitative analysis of the accuracy of the algorithm is carried out via comparison principles of viscosity solutions. The effectiveness of the method is verified with various examples, including 10-dimensional linear quadratic regulator problems (LQRs).
Transformers, and the attention mechanism in particular, have become ubiquitous in machine learning. Their success in modeling nonlocal, long-range correlations has led to their widespread adoption in natural language processing, computer vision, and time-series problems. Neural operators, which map spaces of functions into spaces of functions, are necessarily both nonlinear and nonlocal if they are universal; it is thus natural to ask whether the attention mechanism can be used in the design of neural operators. Motivated by this, we study transformers in the function space setting. We formulate attention as a map between infinite dimensional function spaces and prove that the attention mechanism as implemented in practice is a Monte Carlo or finite difference approximation of this operator. The function space formulation allows for the design of transformer neural operators, a class of architectures designed to learn mappings between function spaces, for which we prove a universal approximation result. The prohibitive cost of applying the attention operator to functions defined on multi-dimensional domains leads to the need for more efficient attention-based architectures. For this reason we also introduce a function space generalization of the patching strategy from computer vision, and introduce a class of associated neural operators. Numerical results, on an array of operator learning problems, demonstrate the promise of our approaches to function space formulations of attention and their use in neural operators.
Solving partial differential equations (PDEs) effectively necessitates a multi-scale approach, particularly critical in high-dimensional scenarios characterized by increasing grid points or resolution. Traditional methods often fail to capture the detailed features necessary for accurate modeling, presenting a significant challenge in scientific computing. In response, we introduce the Multiwavelet-based Algebraic Multigrid Neural Operator (M2NO), a novel deep learning framework that synergistically combines multiwavelet transformations and algebraic multigrid (AMG) techniques. By exploiting the inherent similarities between these two approaches, M2NO overcomes their individual limitations and enhances precision and flexibility across various PDE benchmarks. Employing Multiresolution Analysis (MRA) with high-pass and low-pass filters, the model executes hierarchical decomposition to accurately delineate both global trends and localized details within PDE solutions, supporting adaptive data representation at multiple scales. M2NO also automates node selection and adeptly manages complex boundary conditions through its multiwavelet-based operators. Extensive evaluations on a diverse array of PDE datasets with different boundary conditions confirm M2NO's superior performance. Furthermore, M2NO excels in handling high-resolution and super-resolution tasks, consistently outperforming competing models and demonstrating robust adaptability in complex computational scenarios.
This work presents a novel resolution-invariant model order reduction strategy for multifidelity applications. We base our architecture on a novel neural network layer developed in this work, the graph feedforward network, which extends the concept of feedforward networks to graph-structured data by creating a direct link between the weights of a neural network and the nodes of a mesh, enhancing the interpretability of the network. We exploit the method's capability of training and testing on different mesh sizes in an autoencoder-based reduction strategy for parametrised partial differential equations. We show that this extension comes with provable guarantees on the performance via error bounds. The capabilities of the proposed methodology are tested on three challenging benchmarks, including advection-dominated phenomena and problems with a high-dimensional parameter space. The method results in a more lightweight and highly flexible strategy when compared to state-of-the-art models, while showing excellent generalisation performance in both single fidelity and multifidelity scenarios.
In this paper, we introduce a physics and geometry informed neural operator network with application to the forward simulation of acoustic scattering. The development of geometry informed deep learning models capable of learning a solution operator for different computational domains is a problem of general importance for a variety of engineering applications. To this end, we propose a physics-informed deep operator network (DeepONet) capable of predicting the scattered pressure field for arbitrarily shaped scatterers using a geometric parameterization approach based on non-uniform rational B-splines (NURBS). This approach also results in parsimonious representations of non-trivial scatterer geometries. In contrast to existing physics-based approaches that require model re-evaluation when changing the computational domains, our trained model is capable of learning solution operator that can approximate physically-consistent scattered pressure field in just a few seconds for arbitrary rigid scatterer shapes; it follows that the computational time for forward simulations can improve (i.e. be reduced) by orders of magnitude in comparison to the traditional forward solvers. In addition, this approach can evaluate the scattered pressure field without the need for labeled training data. After presenting the theoretical approach, a comprehensive numerical study is also provided to illustrate the remarkable ability of this approach to simulate the acoustic pressure fields resulting from arbitrary combinations of arbitrary scatterer geometries. These results highlight the unique generalization capability of the proposed operator learning approach.
We construct and compare three operator learning architectures, DeepONet, Fourier Neural Operator, and Wavelet Neural Operator, in order to learn the operator mapping a time-dependent applied current to the transmembrane potential of the Hodgkin- Huxley ionic model. The underlying non-linearity of the Hodgkin-Huxley dynamical system, the stiffness of its solutions, and the threshold dynamics depending on the intensity of the applied current, are some of the challenges to address when exploiting artificial neural networks to learn this class of complex operators. By properly designing these operator learning techniques, we demonstrate their ability to effectively address these challenges, achieving a relative L2 error as low as 1.4% in learning the solutions of the Hodgkin-Huxley ionic model.
This article explores operator learning models that can deduce solutions to partial differential equations (PDEs) on arbitrary domains without requiring retraining. We introduce two innovative models rooted in boundary integral equations (BIEs): the Boundary Integral Type Deep Operator Network (BI-DeepONet) and the Boundary Integral Trigonometric Deep Operator Neural Network (BI-TDONet), which are crafted to address PDEs across diverse domains. Once fully trained, these BIE-based models adeptly predict the solutions of PDEs in any domain without the need for additional training. BI-TDONet notably enhances its performance by employing the singular value decomposition (SVD) of bounded linear operators, allowing for the efficient distribution of input functions across its modules. Furthermore, to tackle the issue of function sampling values that do not effectively capture oscillatory and impulse signal characteristics, trigonometric coefficients are utilized as both inputs and outputs in BI-TDONet. Our numerical experiments robustly support and confirm the efficacy of this theoretical framework.
This paper proposes a data-driven framework to learn a finite-dimensional approximation of a Koopman operator for approximating the state evolution of a dynamical system under noisy observations. To this end, our proposed solution has two main advantages. First, the proposed method only requires the measurement noise to be bounded. Second, the proposed method modifies the existing deep Koopman operator formulations by characterizing the effect of the measurement noise on the Koopman operator learning and then mitigating it by updating the tunable parameter of the observable functions of the Koopman operator, making it easy to implement. The performance of the proposed method is demonstrated on several standard benchmarks. We then compare the presented method with similar methods proposed in the latest literature on Koopman learning.
Operator learning has emerged as a new paradigm for the data-driven approximation of nonlinear operators. Despite its empirical success, the theoretical underpinnings governing the conditions for efficient operator learning remain incomplete. The present work develops theory to study the data complexity of operator learning, complementing existing research on the parametric complexity. We investigate the fundamental question: How many input/output samples are needed in operator learning to achieve a desired accuracy $\epsilon$? This question is addressed from the point of view of $n$-widths, and this work makes two key contributions. The first contribution is to derive lower bounds on $n$-widths for general classes of Lipschitz and Fr\'echet differentiable operators. These bounds rigorously demonstrate a ``curse of data-complexity'', revealing that learning on such general classes requires a sample size exponential in the inverse of the desired accuracy $\epsilon$. The second contribution of this work is to show that ``parametric efficiency'' implies ``data efficiency''; using the Fourier neural operator (FNO) as a case study, we show rigorously that on a narrower class of operators, efficiently approximated by FNO in terms of the number of tunable parameters, efficient operator learning is attainable in data complexity as well. Specifically, we show that if only an algebraically increasing number of tunable parameters is needed to reach a desired approximation accuracy, then an algebraically bounded number of data samples is also sufficient to achieve the same accuracy.
We introduce Poseidon, a foundation model for learning the solution operators of PDEs. It is based on a multiscale operator transformer, with time-conditioned layer norms that enable continuous-in-time evaluations. A novel training strategy leveraging the semi-group property of time-dependent PDEs to allow for significant scaling-up of the training data is also proposed. Poseidon is pretrained on a diverse, large scale dataset for the governing equations of fluid dynamics. It is then evaluated on a suite of 15 challenging downstream tasks that include a wide variety of PDE types and operators. We show that Poseidon exhibits excellent performance across the board by outperforming baselines significantly, both in terms of sample efficiency and accuracy. Poseidon also generalizes very well to new physics that is not seen during pretraining. Moreover, Poseidon scales with respect to model and data size, both for pretraining and for downstream tasks. Taken together, our results showcase the surprising ability of Poseidon to learn effective representations from a very small set of PDEs during pretraining in order to generalize well to unseen and unrelated PDEs downstream, demonstrating its potential as an effective, general purpose PDE foundation model. Finally, the Poseidon model as well as underlying pretraining and downstream datasets are open sourced, with code being available at https://github.com/camlab-ethz/poseidon and pretrained models and datasets at https://huggingface.co/camlab-ethz.
Neural operator learning models have emerged as very effective surrogates in data-driven methods for partial differential equations (PDEs) across different applications from computational science and engineering. Such operator learning models not only predict particular instances of a physical or biological system in real-time but also forecast classes of solutions corresponding to a distribution of initial and boundary conditions or forcing terms. % DeepONet is the first neural operator model and has been tested extensively for a broad class of solutions, including Riemann problems. Transformers have not been used in that capacity, and specifically, they have not been tested for solutions of PDEs with low regularity. % In this work, we first establish the theoretical groundwork that transformers possess the universal approximation property as operator learning models. We then apply transformers to forecast solutions of diverse dynamical systems with solutions of finite regularity for a plurality of initial conditions and forcing terms. In particular, we consider three examples: the Izhikevich neuron model, the tempered fractional-order Leaky Integrate-and-Fire (LIF) model, and the one-dimensional Euler equation Riemann problem. For the latter problem, we also compare with variants of DeepONet, and we find that transformers outperform DeepONet in accuracy but they are computationally more expensive.
The diffusion bridge, which is a diffusion process conditioned on hitting a specific state within a finite period, has found broad applications in various scientific and engineering fields. However, simulating diffusion bridges for modeling natural data can be challenging due to both the intractability of the drift term and continuous representations of the data. Although several methods are available to simulate finite-dimensional diffusion bridges, infinite-dimensional cases remain under explored. This paper presents a method that merges score matching techniques with operator learning, enabling a direct approach to learn the infinite-dimensional bridge and achieving a discretization equivariant bridge simulation. We conduct a series of experiments, ranging from synthetic examples with closed-form solutions to the stochastic nonlinear evolution of real-world biological shape data. Our method demonstrates high efficacy, particularly due to its ability to adapt to any resolution without extra training.
Message passing on hypergraphs has been a standard framework for learning higher-order correlations between hypernodes. Recently-proposed hypergraph neural networks (HGNNs) can be categorized into spatial and spectral methods based on their design choices. In this work, we analyze the impact of change in hypergraph topology on the suboptimal performance of HGNNs and propose DPHGNN, a novel dual-perspective HGNN that introduces equivariant operator learning to capture lower-order semantics by inducing topology-aware spatial and spectral inductive biases. DPHGNN employs a unified framework to dynamically fuse lower-order explicit feature representations from the underlying graph into the super-imposed hypergraph structure. We benchmark DPHGNN over eight benchmark hypergraph datasets for the semi-supervised hypernode classification task and obtain superior performance compared to seven state-of-the-art baselines. We also provide a theoretical framework and a synthetic hypergraph isomorphism test to express the power of spatial HGNNs and quantify the expressivity of DPHGNN beyond the Generalized Weisfeiler Leman (1-GWL) test. Finally, DPHGNN was deployed by our partner e-commerce company for the Return-to-Origin (RTO) prediction task, which shows ~7% higher macro F1-Score than the best baseline.
Recent advancements in operator-type neural networks have shown promising results in approximating the solutions of spatiotemporal Partial Differential Equations (PDEs). However, these neural networks often entail considerable training expenses, and may not always achieve the desired accuracy required in many scientific and engineering disciplines. In this paper, we propose a new learning framework to address these issues. A new spatiotemporal adaptation is proposed to generalize any Fourier Neural Operator (FNO) variant to learn maps between Bochner spaces, which can perform an arbitrary-length temporal super-resolution for the first time. To better exploit this capacity, a new paradigm is proposed to refine the commonly adopted end-to-end neural operator training and evaluations with the help from the wisdom from traditional numerical PDE theory and techniques. Specifically, in the learning problems for the turbulent flow modeled by the Navier-Stokes Equations (NSE), the proposed paradigm trains an FNO only for a few epochs. Then, only the newly proposed spatiotemporal spectral convolution layer is fine-tuned without the frequency truncation. The spectral fine-tuning loss function uses a negative Sobolev norm for the first time in operator learning, defined through a reliable functional-type a posteriori error estimator whose evaluation is exact thanks to the Parseval identity. Moreover, unlike the difficult nonconvex optimization problems in the end-to-end training, this fine-tuning loss is convex. Numerical experiments on commonly used NSE benchmarks demonstrate significant improvements in both computational efficiency and accuracy, compared to end-to-end evaluation and traditional numerical PDE solvers under certain conditions. The source code is publicly available at https://github.com/scaomath/torch-cfd.