Multipole Graph Neural Operator for Parametric Partial Differential Equations

One of the main challenges in using deep learning-based methods for simulating physical systems and solving partial differential equations (PDEs) is formulating physics-based data in the desired structure for neural networks. Graph neural networks (GNNs) have gained popularity in this area since graphs offer a natural way of modeling particle interactions and provide a clear way of discretizing the continuum models. However, the graphs constructed for approximating such tasks usually ignore long-range interactions due to unfavorable scaling of the computational complexity with respect to the number of nodes. The errors due to these approximations scale with the discretization of the system, thereby not allowing for generalization under mesh-refinement. Inspired by the classical multipole methods, we purpose a novel multi-level graph neural network framework that captures interaction at all ranges with only linear complexity. Our multi-level formulation is equivalent to recursively adding inducing points to the kernel matrix, unifying GNNs with multi-resolution matrix factorization of the kernel. Experiments confirm our multi-graph network learns discretization-invariant solution operators to PDEs and can be evaluated in linear time

Multipole Graph Neural Operator for Parametric Partial Differential Equations

One of the main challenges in using deep learning-based methods for simulating physical systems and solving partial differential equations (PDEs) is formulating physics-based data in the desired structure for neural networks. Graph neural networks (GNNs) have gained popularity in this area since graphs offer a natural way of modeling particle interactions and provide a clear way of discretizing the continuum models. However, the graphs constructed for approximating such tasks usually ignore long-range interactions due to unfavorable scaling of the computational complexity with respect to the number of nodes. The errors due to these approximations scale with the discretization of the system, thereby not allowing for generalization under mesh-refinement. Inspired by the classical multipole methods, we propose a novel multi-level graph neural network framework that captures interaction at all ranges with only linear complexity. Our multi-level formulation is equivalent to recursively adding inducing points to the kernel matrix, unifying GNNs with multi-resolution matrix factorization of the kernel. Experiments confirm our multi-graph network learns discretization-invariant solution operators to PDEs and can be evaluated in linear time

Multiscale Neural Operators for Solving Time-Independent PDEs

Time-independent Partial Differential Equations (PDEs) on large meshes pose significant challenges for data-driven neural PDE solvers. We introduce a novel graph rewiring technique to tackle some of these challenges, such as aggregating information across scales and on irregular meshes. Our proposed approach bridges distant nodes, enhancing the global interaction capabilities of GNNs. Our experiments on three datasets reveal that GNN-based methods set new performance standards for time-independent PDEs on irregular meshes. Finally, we show that our graph rewiring strategy boosts the performance of baseline methods, achieving state-of-the-art results in one of the tasks.Comment: The Symbiosis of Deep Learning and Differential Equations III @ NeurIPS 202

Rapid Seismic Waveform Modeling and Inversion with Universal Neural Operators

Seismic waveform modeling is a powerful tool for determining earth structure models and unraveling earthquake rupture processes, but it is computationally expensive. We introduce a scheme to vastly accelerate these calculations with a recently developed machine learning paradigm called the neural operator. Once trained, these models can simulate a full wavefield for arbitrary velocity models at negligible cost. We use a U-shaped neural operator to learn a general solution operator to the 2D elastic wave equation from an ensemble of numerical simulations performed with random velocity models and source locations. We show that full waveform modeling with neural operators is nearly two orders of magnitude faster than conventional numerical methods, and more importantly, the trained model enables accurate simulation for arbitrary velocity models, source locations, and mesh discretization, even when distinctly different from the training dataset. The method also enables efficient full-waveform inversion with automatic differentiation

Optimizing Carbon Storage Operations for Long-Term Safety

To combat global warming and mitigate the risks associated with climate change, carbon capture and storage (CCS) has emerged as a crucial technology. However, safely sequestering CO2 in geological formations for long-term storage presents several challenges. In this study, we address these issues by modeling the decision-making process for carbon storage operations as a partially observable Markov decision process (POMDP). We solve the POMDP using belief state planning to optimize injector and monitoring well locations, with the goal of maximizing stored CO2 while maintaining safety. Empirical results in simulation demonstrate that our approach is effective in ensuring safe long-term carbon storage operations. We showcase the flexibility of our approach by introducing three different monitoring strategies and examining their impact on decision quality. Additionally, we introduce a neural network surrogate model for the POMDP decision-making process to handle the complex dynamics of the multi-phase flow. We also investigate the effects of different fidelity levels of the surrogate model on decision qualities

Accelerated Solutions of Coupled Phase-Field Problems using Generative Adversarial Networks

Multiphysics problems such as multicomponent diffusion, phase transformations in multiphase systems and alloy solidification involve numerical solution of a coupled system of nonlinear partial differential equations (PDEs). Numerical solutions of these PDEs using mesh-based methods require spatiotemporal discretization of these equations. Hence, the numerical solutions are often sensitive to discretization parameters and may have inaccuracies (resulting from grid-based approximations). Moreover, choice of finer mesh for higher accuracy make these methods computationally expensive. Neural network-based PDE solvers are emerging as robust alternatives to conventional numerical methods because these use machine learnable structures that are grid-independent, fast and accurate. However, neural network based solvers require large amount of training data, thus affecting their generalizabilty and scalability. These concerns become more acute for coupled systems of time-dependent PDEs. To address these issues, we develop a new neural network based framework that uses encoder-decoder based conditional Generative Adversarial Networks with ConvLSTM layers to solve a system of Cahn-Hilliard equations. These equations govern microstructural evolution of a ternary alloy undergoing spinodal decomposition when quenched inside a three-phase miscibility gap. We show that the trained models are mesh and scale-independent, thereby warranting application as effective neural operators.Comment: 18 pages, 21 figures (including subfigures). Will be submitted to the journal: "Computational Materials Science" soo

Bayesian Inversion with Neural Operator (BINO) for Modeling Subdiffusion: Forward and Inverse Problems

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

GNN-based physics solver for time-independent PDEs

Physics-based deep learning frameworks have shown to be effective in accurately modeling the dynamics of complex physical systems with generalization capability across problem inputs. However, time-independent problems pose the challenge of requiring long-range exchange of information across the computational domain for obtaining accurate predictions. In the context of graph neural networks (GNNs), this calls for deeper networks, which, in turn, may compromise or slow down the training process. In this work, we present two GNN architectures to overcome this challenge - the Edge Augmented GNN and the Multi-GNN. We show that both these networks perform significantly better (by a factor of 1.5 to 2) than baseline methods when applied to time-independent solid mechanics problems. Furthermore, the proposed architectures generalize well to unseen domains, boundary conditions, and materials. Here, the treatment of variable domains is facilitated by a novel coordinate transformation that enables rotation and translation invariance. By broadening the range of problems that neural operators based on graph neural networks can tackle, this paper provides the groundwork for their application to complex scientific and industrial settings.Comment: 12 pages, 2 figure

Fourier Neural Operator for Parametric Partial Differential Equations

The classical development of neural networks has primarily focused on learning mappings between finite-dimensional Euclidean spaces. Recently, this has been generalized to neural operators that learn mappings between function spaces. For partial differential equations (PDEs), neural operators directly learn the mapping from any functional parametric dependence to the solution. Thus, they learn an entire family of PDEs, in contrast to classical methods which solve one instance of the equation. In this work, we formulate a new neural operator by parameterizing the integral kernel directly in Fourier space, allowing for an expressive and efficient architecture. We perform experiments on Burgers' equation, Darcy flow, and the Navier-Stokes equation (including the turbulent regime). Our Fourier neural operator shows state-of-the-art performance compared to existing neural network methodologies and it is up to three orders of magnitude faster compared to traditional PDE solvers