Neural Operator Networks (ONets) represent a novel advancement in machine learning algorithms, offering a robust and generalizable alternative for approximating partial differential equations (PDEs) solutions. Unlike traditional Neural Networks (NN), which directly approximate functions, ONets specialize in approximating mathematical operators, enhancing their efficacy in addressing complex PDEs. In this work, we evaluate the capabilities of Deep Operator Networks (DeepONets), an ONets implementation using a branch/trunk architecture. Three test cases are studied: a system of ODEs, a general diffusion system, and the convection/diffusion Burgers equation. It is demonstrated that DeepONets can accurately learn the solution operators, achieving prediction accuracy scores above 0.96 for the ODE and diffusion problems over the observed domain while achieving zero shot (without retraining) capability. More importantly, when evaluated on unseen scenarios (zero shot feature), the trained models exhibit excellent generalization ability. This underscores ONets vital niche for surrogate modeling and digital twin development across physical systems. While convection-diffusion poses a greater challenge, the results confirm the promise of ONets and motivate further enhancements to the DeepONet algorithm. This work represents an important step towards unlocking the potential of digital twins through robust and generalizable surrogates.
Boundary conditions (BCs) are important groups of physics-enforced constraints that are necessary for solutions of Partial Differential Equations (PDEs) to satisfy at specific spatial locations. These constraints carry important physical meaning, and guarantee the existence and the uniqueness of the PDE solution. Current neural-network based approaches that aim to solve PDEs rely only on training data to help the model learn BCs implicitly. There is no guarantee of BC satisfaction by these models during evaluation. In this work, we propose Boundary enforcing Operator Network (BOON) that enables the BC satisfaction of neural operators by making structural changes to the operator kernel. We provide our refinement procedure, and demonstrate the satisfaction of physics-based BCs, e.g. Dirichlet, Neumann, and periodic by the solutions obtained by BOON. Numerical experiments based on multiple PDEs with a wide variety of applications indicate that the proposed approach ensures satisfaction of BCs, and leads to more accurate solutions over the entire domain. The proposed correction method exhibits a (2X-20X) improvement over a given operator model in relative $L^2$ error (0.000084 relative $L^2$ error for Burgers' equation).
Recent advances in operator learning theory have improved our knowledge about learning maps between infinite dimensional spaces. However, for large-scale engineering problems such as concurrent multiscale simulation for mechanical properties, the training cost for the current operator learning methods is very high. The article presents a thorough analysis on the mathematical underpinnings of the operator learning paradigm and proposes a kernel learning method that maps between function spaces. We first provide a survey of modern kernel and operator learning theory, as well as discuss recent results and open problems. From there, the article presents an algorithm to how we can analytically approximate the piecewise constant functions on R for operator learning. This implies the potential feasibility of success of neural operators on clustered functions. Finally, a k-means clustered domain on the basis of a mechanistic response is considered and the Lippmann-Schwinger equation for micro-mechanical homogenization is solved. The article briefly discusses the mathematics of previous kernel learning methods and some preliminary results with those methods. The proposed kernel operator learning method uses graph kernel networks to come up with a mechanistic reduced order method for multiscale homogenization.
Spectral analysis provides one of the most effective paradigms for information-preserving dimensionality reduction, as simple descriptions of naturally occurring signals are often obtained via few terms of periodic basis functions. In this work, we study deep neural networks designed to harness the structure in frequency domain for efficient learning of long-range correlations in space or time: frequency-domain models (FDMs). Existing FDMs are based on complex-valued transforms i.e. Fourier Transforms (FT), and layers that perform computation on the spectrum and input data separately. This design introduces considerable computational overhead: for each layer, a forward and inverse FT. Instead, this work introduces a blueprint for frequency domain learning through a single transform: transform once (T1). To enable efficient, direct learning in the frequency domain we derive a variance-preserving weight initialization scheme and investigate methods for frequency selection in reduced-order FDMs. Our results noticeably streamline the design process of FDMs, pruning redundant transforms, and leading to speedups of 3x to 10x that increase with data resolution and model size. We perform extensive experiments on learning the solution operator of spatio-temporal dynamics, including incompressible Navier-Stokes, turbulent flows around airfoils and high-resolution video of smoke. T1 models improve on the test performance of FDMs while requiring significantly less computation (5 hours instead of 32 for our large-scale experiment), with over 20% reduction in average predictive error across tasks.
Diffusion models have found widespread adoption in various areas. However, their sampling process is slow because it requires hundreds to thousands of network evaluations to emulate a continuous process defined by differential equations. In this work, we use neural operators, an efficient method to solve the probability flow differential equations, to accelerate the sampling process of diffusion models. Compared to other fast sampling methods that have a sequential nature, we are the first to propose a parallel decoding method that generates images with only one model forward pass. We propose diffusion model sampling with neural operator (DSNO) that maps the initial condition, i.e., Gaussian distribution, to the continuous-time solution trajectory of the reverse diffusion process. To model the temporal correlations along the trajectory, we introduce temporal convolution layers that are parameterized in the Fourier space into the given diffusion model backbone. We show our method achieves state-of-the-art FID of 3.78 for CIFAR-10 and 7.83 for ImageNet-64 in the one-model-evaluation setting.
Fractional diffusion equations have been an effective tool for modeling anomalous diffusion in complicated systems. However, traditional numerical methods require expensive computation cost and storage resources because of the memory effect brought by the convolution integral of time fractional derivative. We propose a Bayesian Inversion with Neural Operator (BINO) to overcome the difficulty in traditional methods as follows. We employ a deep operator network to learn the solution operators for the fractional diffusion equations, allowing us to swiftly and precisely solve a forward problem for given inputs (including fractional order, diffusion coefficient, source terms, etc.). In addition, we integrate the deep operator network with a Bayesian inversion method for modelling a problem by subdiffusion process and solving inverse subdiffusion problems, which reduces the time costs (without suffering from overwhelm storage resources) significantly. A large number of numerical experiments demonstrate that the operator learning method proposed in this work can efficiently solve the forward problems and Bayesian inverse problems of the subdiffusion equation.
Machine learning algorithms designed to learn dynamical systems from data can be used to forecast, control and interpret the observed dynamics. In this work we exemplify the use of one of such algorithms, namely Koopman operator learning, in the context of open quantum system dynamics. We will study the dynamics of a small spin chain coupled with dephasing gates and show how Koopman operator learning is an approach to efficiently learn not only the evolution of the density matrix, but also of every physical observable associated to the system. Finally, leveraging the spectral decomposition of the learned Koopman operator, we show how symmetries obeyed by the underlying dynamics can be inferred directly from data.
Quantum optimization, a key application of quantum computing, has traditionally been stymied by the linearly increasing complexity of gradient calculations with an increasing number of parameters. This work bridges the gap between Koopman operator theory, which has found utility in applications because it allows for a linear representation of nonlinear dynamical systems, and natural gradient methods in quantum optimization, leading to a significant acceleration of gradient-based quantum optimization. We present Quantum-circuit Alternating Controlled Koopman learning (QuACK), a novel framework that leverages an alternating algorithm for efficient prediction of gradient dynamics on quantum computers. We demonstrate QuACK's remarkable ability to accelerate gradient-based optimization across a range of applications in quantum optimization and machine learning. In fact, our empirical studies, spanning quantum chemistry, quantum condensed matter, quantum machine learning, and noisy environments, have shown accelerations of more than 200x speedup in the overparameterized regime, 10x speedup in the smooth regime, and 3x speedup in the non-smooth regime. With QuACK, we offer a robust advancement that harnesses the advantage of gradient-based quantum optimization for practical benefits.
Several non-linear operators in stochastic analysis, such as solution maps to stochastic differential equations, depend on a temporal structure which is not leveraged by contemporary neural operators designed to approximate general maps between Banach space. This paper therefore proposes an operator learning solution to this open problem by introducing a deep learning model-design framework that takes suitable infinite-dimensional linear metric spaces, e.g. Banach spaces, as inputs and returns a universal \textit{sequential} deep learning model adapted to these linear geometries specialized for the approximation of operators encoding a temporal structure. We call these models \textit{Causal Neural Operators}. Our main result states that the models produced by our framework can uniformly approximate on compact sets and across arbitrarily finite-time horizons H\"older or smooth trace class operators, which causally map sequences between given linear metric spaces. Our analysis uncovers new quantitative relationships on the latent state-space dimension of Causal Neural Operators, which even have new implications for (classical) finite-dimensional Recurrent Neural Networks. In addition, our guarantees for recurrent neural networks are tighter than the available results inherited from feedforward neural networks when approximating dynamical systems between finite-dimensional spaces.
Neural operators have emerged as a powerful tool for learning the mapping between infinite-dimensional parameter and solution spaces of partial differential equations (PDEs). In this work, we focus on multiscale PDEs that have important applications such as reservoir modeling and turbulence prediction. We demonstrate that for such PDEs, the spectral bias towards low-frequency components presents a significant challenge for existing neural operators. To address this challenge, we propose a hierarchical attention neural operator (HANO) inspired by the hierarchical matrix approach. HANO features a scale-adaptive interaction range and self-attentions over a hierarchy of levels, enabling nested feature computation with controllable linear cost and encoding/decoding of multiscale solution space. We also incorporate an empirical $H^1$ loss function to enhance the learning of high-frequency components. Our numerical experiments demonstrate that HANO outperforms state-of-the-art (SOTA) methods for representative multiscale problems.
This article presents a three-step framework for learning and solving partial differential equations (PDEs) using kernel methods. Given a training set consisting of pairs of noisy PDE solutions and source/boundary terms on a mesh, kernel smoothing is utilized to denoise the data and approximate derivatives of the solution. This information is then used in a kernel regression model to learn the algebraic form of the PDE. The learned PDE is then used within a kernel based solver to approximate the solution of the PDE with a new source/boundary term, thereby constituting an operator learning framework. Numerical experiments compare the method to state-of-the-art algorithms and demonstrate its competitive performance.
A large class of hyperbolic and advection-dominated PDEs can have solutions with discontinuities. This paper investigates, both theoretically and empirically, the operator learning of PDEs with discontinuous solutions. We rigorously prove, in terms of lower approximation bounds, that methods which entail a linear reconstruction step (e.g. DeepONet or PCA-Net) fail to efficiently approximate the solution operator of such PDEs. In contrast, we show that certain methods employing a non-linear reconstruction mechanism can overcome these fundamental lower bounds and approximate the underlying operator efficiently. The latter class includes Fourier Neural Operators and a novel extension of DeepONet termed shift-DeepONet. Our theoretical findings are confirmed by empirical results for advection equation, inviscid Burgers' equation and compressible Euler equations of aerodynamics.
Learning mappings between infinite-dimensional function spaces has achieved empirical success in many disciplines of machine learning, including generative modeling, functional data analysis, causal inference, and multi-agent reinforcement learning. In this paper, we study the statistical limit of learning a Hilbert-Schmidt operator between two infinite-dimensional Sobolev reproducing kernel Hilbert spaces. We establish the information-theoretic lower bound in terms of the Sobolev Hilbert-Schmidt norm and show that a regularization that learns the spectral components below the bias contour and ignores the ones that are above the variance contour can achieve the optimal learning rate. At the same time, the spectral components between the bias and variance contours give us flexibility in designing computationally feasible machine learning algorithms. Based on this observation, we develop a multilevel kernel operator learning algorithm that is optimal when learning linear operators between infinite-dimensional function spaces.
In the study of subsurface seismic imaging, solving the acoustic wave equation is a pivotal component in existing models. The advancement of deep learning enables solving partial differential equations, including wave equations, by applying neural networks to identify the mapping between the inputs and the solution. This approach can be faster than traditional numerical methods when numerous instances are to be solved. Previous works that concentrate on solving the wave equation by neural networks consider either a single velocity model or multiple simple velocity models, which is restricted in practice. Instead, inspired by the idea of operator learning, this work leverages the Fourier neural operator (FNO) to effectively learn the frequency domain seismic wavefields under the context of variable velocity models. We also propose a new framework paralleled Fourier neural operator (PFNO) for efficiently training the FNO-based solver given multiple source locations and frequencies. Numerical experiments demonstrate the high accuracy of both FNO and PFNO with complicated velocity models in the OpenFWI datasets. Furthermore, the cross-dataset generalization test verifies that PFNO adapts to out-of-distribution velocity models. Moreover, PFNO has robust performance in the presence of random noise in the labels. Finally, PFNO admits higher computational efficiency on large-scale testing datasets than the traditional finite-difference method. The aforementioned advantages endow the FNO-based solver with the potential to build powerful models for research on seismic waves.
An effective approach to solving long-horizon tasks in robotics domains with continuous state and action spaces is bilevel planning, wherein a high-level search over an abstraction of an environment is used to guide low-level decision-making. Recent work has shown how to enable such bilevel planning by learning abstract models in the form of symbolic operators and neural samplers. In this work, we show that existing symbolic operator learning approaches fall short in many robotics domains where a robot's actions tend to cause a large number of irrelevant changes in the abstract state. This is primarily because they attempt to learn operators that exactly predict all observed changes in the abstract state. To overcome this issue, we propose to learn operators that 'choose what to predict' by only modelling changes necessary for abstract planning to achieve specified goals. Experimentally, we show that our approach learns operators that lead to efficient planning across 10 different hybrid robotics domains, including 4 from the challenging BEHAVIOR-100 benchmark, while generalizing to novel initial states, goals, and objects.
Operator learning frameworks, because of their ability to learn nonlinear maps between two infinite dimensional functional spaces and utilization of neural networks in doing so, have recently emerged as one of the more pertinent areas in the field of applied machine learning. Although these frameworks are extremely capable when it comes to modeling complex phenomena, they require an extensive amount of data for successful training which is often not available or is too expensive. However, this issue can be alleviated with the use of multi-fidelity learning, where a model is trained by making use of a large amount of inexpensive low-fidelity data along with a small amount of expensive high-fidelity data. To this end, we develop a new framework based on the wavelet neural operator which is capable of learning from a multi-fidelity dataset. The developed model's excellent learning capabilities are demonstrated by solving different problems which require effective correlation learning between the two fidelities for surrogate construction. Furthermore, we also assess the application of the developed framework for uncertainty quantification. The results obtained from this work illustrate the excellent performance of the proposed framework.
We propose an approach to solving partial differential equations (PDEs) using a set of neural networks which we call Neural Basis Functions (NBF). This NBF framework is a novel variation of the POD DeepONet operator learning approach where we regress a set of neural networks onto a reduced order Proper Orthogonal Decomposition (POD) basis. These networks are then used in combination with a branch network that ingests the parameters of the prescribed PDE to compute a reduced order approximation to the PDE. This approach is applied to the steady state Euler equations for high speed flow conditions (mach 10-30) where we consider the 2D flow around a cylinder which develops a shock condition. We then use the NBF predictions as initial conditions to a high fidelity Computational Fluid Dynamics (CFD) solver (CFD++) to show faster convergence. Lessons learned for training and implementing this algorithm will be presented as well.
Numerical simulations in climate, chemistry, or astrophysics are computationally too expensive for uncertainty quantification or parameter-exploration at high-resolution. Reduced-order or surrogate models are multiple orders of magnitude faster, but traditional surrogates are inflexible or inaccurate and pure machine learning (ML)-based surrogates too data-hungry. We propose a hybrid, flexible surrogate model that exploits known physics for simulating large-scale dynamics and limits learning to the hard-to-model term, which is called parametrization or closure and captures the effect of fine- onto large-scale dynamics. Leveraging neural operators, we are the first to learn grid-independent, non-local, and flexible parametrizations. Our \textit{multiscale neural operator} is motivated by a rich literature in multiscale modeling, has quasilinear runtime complexity, is more accurate or flexible than state-of-the-art parametrizations and demonstrated on the chaotic equation multiscale Lorenz96.
We propose a hybrid framework opPINN: physics-informed neural network (PINN) with operator learning for approximating the solution to the Fokker-Planck-Landau (FPL) equation. The opPINN framework is divided into two steps: Step 1 and Step 2. After the operator surrogate models are trained during Step 1, PINN can effectively approximate the solution to the FPL equation during Step 2 by using the pre-trained surrogate models. The operator surrogate models greatly reduce the computational cost and boost PINN by approximating the complex Landau collision integral in the FPL equation. The operator surrogate models can also be combined with the traditional numerical schemes. It provides a high efficiency in computational time when the number of velocity modes becomes larger. Using the opPINN framework, we provide the neural network solutions for the FPL equation under the various types of initial conditions, and interaction models in two and three dimensions. Furthermore, based on the theoretical properties of the FPL equation, we show that the approximated neural network solution converges to the a priori classical solution of the FPL equation as the pre-defined loss function is reduced.
Neural network based data-driven operator learning schemes have shown tremendous potential in computational mechanics. DeepONet is one such neural network architecture which has gained widespread appreciation owing to its excellent prediction capabilities. Having said that, being set in a deterministic framework exposes DeepONet architecture to the risk of overfitting, poor generalization and in its unaltered form, it is incapable of quantifying the uncertainties associated with its predictions. We propose in this paper, a Variational Bayes DeepONet (VB-DeepONet) for operator learning, which can alleviate these limitations of DeepONet architecture to a great extent and give user additional information regarding the associated uncertainty at the prediction stage. The key idea behind neural networks set in Bayesian framework is that, the weights and bias of the neural network are treated as probability distributions instead of point estimates and, Bayesian inference is used to update their prior distribution. Now, to manage the computational cost associated with approximating the posterior distribution, the proposed VB-DeepONet uses \textit{variational inference}. Unlike Markov Chain Monte Carlo schemes, variational inference has the capacity to take into account high dimensional posterior distributions while keeping the associated computational cost low. Different examples covering mechanics problems like diffusion reaction, gravity pendulum, advection diffusion have been shown to illustrate the performance of the proposed VB-DeepONet and comparisons have also been drawn against DeepONet set in deterministic framework.