An Attention-Guided Graph Neural Network Surrogate for Boundary Integral Computation in Physical Field Reconstruction

The boundary element method (BEM) provides an efficient numerical framework for solving multiple scattering problems in unbounded homogeneous domains. By restricting the discretization to the domain boundaries, it substantially reduces computational complexity. The procedure first consists in determining the solution trace on the boundaries of the domain by solving a boundary integral equation. Then, the volumetric solution can be recovered at low computational cost using a boundary integral representation. As the first step of the BEM represents the main computational bottleneck, we present ScaGNN, a learning-based approach designed to approximate the solution trace. It relies on a graph neural network architecture that incorporates a dynamic adaptive edge sampling mechanism for selecting the most relevant interactions to model. Guided by intermediate predictions of expected error and edge length, this mechanism selects, at various stages of the forward pass, the most relevant distant interactions to model. The proposed method is tailored to achieve linear complexity with the number of nodes in the input graph. To train and evaluate our network, we present a benchmark consisting of several datasets with different types of multiple scattering problems. Our experiments show that our approach surpasses existing state-of-the-art learning-based methods on the considered tasks and investigate the generalization capabilities to settings with an increased number of obstacles and out-of-distribution obstacle shapes. github.com/LARIAD/ScaGNN

Reconstructing continuous physical fields from sparse, irregular observations is a central challenge in scientific machine learning, particularly for systems governed by partial differential equations (PDEs). Existing physics-informed methods typically enforce governing equations as soft penalty terms during optimization, often leading to gradient imbalance, instability, and degraded physical consistency under limited data. We introduce the Physics-Guided Transformer (PGT), a neural architecture that embeds physical structure directly into the self-attention mechanism. Specifically, PGT incorporates a heat-kernel-derived additive bias into attention logits, encoding diffusion dynamics and temporal causality within the representation. Query coordinates attend to these physics-conditioned context tokens, and the resulting features are decoded using a FiLM-modulated sinusoidal implicit network that adaptively controls spectral response. We evaluate PGT on the one-dimensional heat equation and two-dimensional incompressible Navier-Stokes systems. In sparse 1D reconstruction with 100 observations, PGT achieves a relative L2 error of 5.9e-3, significantly outperforming both PINNs and sinusoidal representations. In the 2D cylinder wake problem, PGT uniquely achieves both low PDE residual (8.3e-4) and competitive relative error (0.034), outperforming methods that optimize only one objective. These results demonstrate that embedding physics within attention improves stability, generalization, and physical fidelity under data-scarce conditions.

Reconstructing local stress fields in heterogeneous microstructures under non-linear, history-dependent loading remains a major computational bottleneck in multi-scale simulations. We propose a coupled LSTM-GNN framework that links the temporal and spatial aspects of local stress field reconstruction. A Long Short-Term Memory network encodes macroscopic stress-strain sequences into a compact hidden state that captures the path-dependent constitutive response, while a physics-informed Graph Neural Network reconstructs the spatially-resolved stress field at each time step. We introduce a relative weighting strategy with linear warm-up to balance the data-driven reconstruction loss and a discrete divergence-based equilibrium penalty. This resolves the scale mismatch that prevents fixed-weight formulations from converging in the elasto-plastic regime. The model is trained on 10,000 non-proportional loading paths applied to a periodic plate-with-a-hole microstructure and von Mises elasto-plasticity. The model achieves three orders of magnitude speedup over finite element simulations and generalizes to loading sequences twice the training length, with 1.9% cumulative error. Because the graph relies on mesh connectivity instead of the specific element type, one trained surrogate can be applied directly without retraining to meshes with different element types and to both coarser and finer resolutions, while in all cases reproducing the high-fidelity quad-element FE field used during training. Indeed, the message passing characteristics inherent to GNN and MeshGraphNet architecture render the model mesh-agnostic. Analysis of the LSTM hidden states suggests a low-dimensional structure related to the internal state variables of the constitutive model.