We present a non-overlapping, Schwarz-type domain decomposition method with a generalized interface condition, designed for physics-informed machine learning of partial differential equations (PDEs) in both forward and inverse contexts. Our approach employs physics and equality-constrained artificial neural networks (PECANN) within each subdomain. Unlike the original PECANN method, which relies solely on initial and boundary conditions to constrain PDEs, our method uses both boundary conditions and the governing PDE to constrain a unique interface loss function for each subdomain. This modification improves the learning of subdomain-specific interface parameters while reducing communication overhead by delaying information exchange between neighboring subdomains. To address the constrained optimization in each subdomain, we apply an augmented Lagrangian method with a conditionally adaptive update strategy, transforming the problem into an unconstrained dual optimization. A distinct advantage of our domain decomposition method is its ability to learn solutions to both Poisson's and Helmholtz equations, even in cases with high-wavenumber and complex-valued solutions. Through numerical experiments with up to 64 subdomains, we demonstrate that our method consistently generalizes well as the number of subdomains increases.

Physics-Informed Neural Network (PINN) has emerged as a promising approach to tackle both forward and inverse problems associated with Partial Differential Equations (PDEs) [1]. PINNs incorporate the governing equation into the neural network's architecture at its core, augmenting the loss function with a residual term derived from the equation. This structural adjustment penalizes deviations from the equation, narrowing the range of viable solutions. Consequently, it transforms the process of determining PDE solutions into an optimization task focused on minimizing the loss function. PINNs have demonstrated adaptability and effectiveness across various domains and interdisciplinary fields [2, 3, 4, 5].

Explainable AI (XAI) algorithms aim to help users understand how a machine learning model makes predictions. To this end, many approaches explain which input features are most predictive of a target label. However, such explanations can still be puzzling to users (e.g., in product reviews, the word "problems" is predictive of positive sentiment). If left unexplained, puzzling explanations can have negative impacts. Explaining unintuitive associations between an input feature and a target label is an underexplored area in XAI research. We take an initial effort in this direction using unintuitive associations learned by sentiment classifiers as a case study. We propose approaches for (1) automatically detecting associations that can appear unintuitive to users and (2) generating explanations to help users understand why an unintuitive feature is predictive. Results from a crowdsourced study (N=300) found that our proposed approaches can effectively detect and explain predictive but unintuitive features in sentiment classification.

In this paper, a deep learning method for solving an improved one-dimensional Poisson-Nernst-Planck ion channel (PNPic) model, called the PNPic deep learning solver, is presented. In particular, it combines a novel local neural network scheme with an effective PNPic finite element solver. Since the input data of the neural network scheme only involves a small local patch of coarse grid solutions, which the finite element solver can quickly produce, the PNPic deep learning solver can be trained much faster than any corresponding conventional global neural network solvers. After properly trained, it can output a predicted PNPic solution in a much higher degree of accuracy than the low cost coarse grid solutions and can reflect different perturbation cases on the parameters, ion channel subregions, and interface and boundary values, etc. Consequently, the PNPic deep learning solver can generate a numerical solution with high accuracy for a family of PNPic models. As an initial study, two types of numerical tests were done by perturbing one and two parameters of the PNPic model, respectively, as well as the tests done by using a few perturbed interface positions of the model as training samples. These tests demonstrate that the PNPic deep learning solver can generate highly accurate PNPic numerical solutions.

Hybrid algorithms, which combine black-box machine learning methods with experience from traditional numerical methods and domain expertise from diverse application areas, are progressively gaining importance in scientific machine learning and various industrial domains, especially in computational science and engineering. In the present survey, several promising avenues of research will be examined which focus on the combination of machine learning (ML) and domain decomposition methods (DDMs). The aim of this survey is to provide an overview of existing work within this field and to structure it into domain decomposition for machine learning and machine learning-enhanced domain decomposition, including: domain decomposition for classical machine learning, domain decomposition to accelerate the training of physics-aware neural networks, machine learning to enhance the convergence properties or computational efficiency of DDMs, and machine learning as a discretization method in a DDM for the solution of PDEs. In each of these fields, we summarize existing work and key advances within a common framework and, finally, disuss ongoing challenges and opportunities for future research.

We present a meshless Schwarz-type non-overlapping domain decomposition method based on artificial neural networks for solving forward and inverse problems involving partial differential equations (PDEs). To ensure the consistency of solutions across neighboring subdomains, we adopt a generalized Robin-type interface condition, assigning unique Robin parameters to each subdomain. These subdomain-specific Robin parameters are learned to minimize the mismatch on the Robin interface condition, facilitating efficient information exchange during training. Our method is applicable to both the Laplace's and Helmholtz equations. It represents local solutions by an independent neural network model which is trained to minimize the loss on the governing PDE while strictly enforcing boundary and interface conditions through an augmented Lagrangian formalism. A key strength of our method lies in its ability to learn a Robin parameter for each subdomain, thereby enhancing information exchange with its neighboring subdomains. We observe that the learned Robin parameters adapt to the local behavior of the solution, domain partitioning and subdomain location relative to the overall domain. Extensive experiments on forward and inverse problems, including one-way and two-way decompositions with crosspoints, demonstrate the versatility and performance of our proposed approach.

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.

Multiscale modeling is an effective approach for investigating multiphysics systems with largely disparate size features, where models with different resolutions or heterogeneous descriptions are coupled together for predicting the system's response. The solver with lower fidelity (coarse) is responsible for simulating domains with homogeneous features, whereas the expensive high-fidelity (fine) model describes microscopic features with refined discretization, often making the overall cost prohibitively high, especially for time-dependent problems. In this work, we explore the idea of multiscale modeling with machine learning and employ DeepONet, a neural operator, as an efficient surrogate of the expensive solver. DeepONet is trained offline using data acquired from the fine solver for learning the underlying and possibly unknown fine-scale dynamics. It is then coupled with standard PDE solvers for predicting the multiscale systems with new boundary/initial conditions in the coupling stage. The proposed framework significantly reduces the computational cost of multiscale simulations since the DeepONet inference cost is negligible, facilitating readily the incorporation of a plurality of interface conditions and coupling schemes. We present various benchmarks to assess accuracy and speedup, and in particular we develop a coupling algorithm for a time-dependent problem, and we also demonstrate coupling of a continuum model (finite element methods, FEM) with a neural operator representation of a particle system (Smoothed Particle Hydrodynamics, SPH) for a uniaxial tension problem with hyperelastic material. What makes this approach unique is that a well-trained over-parametrized DeepONet can generalize well and make predictions at a negligible cost.