Effective Structural Encodings via Local Curvature Profiles

Structural and Positional Encodings can significantly improve the performance of Graph Neural Networks in downstream tasks. Recent literature has begun to systematically investigate differences in the structural properties that these approaches encode, as well as performance trade-offs between them. However, the question of which structural properties yield the most effective encoding remains open. In this paper, we investigate this question from a geometric perspective. We propose a novel structural encoding based on discrete Ricci curvature (Local Curvature Profiles, short LCP) and show that it significantly outperforms existing encoding approaches. We further show that combining local structural encodings, such as LCP, with global positional encodings improves downstream performance, suggesting that they capture complementary geometric information. Finally, we compare different encoding types with (curvature-based) rewiring techniques. Rewiring has recently received a surge of interest due to its ability to improve the performance of Graph Neural Networks by mitigating over-smoothing and over-squashing effects. Our results suggest that utilizing curvature information for structural encodings delivers significantly larger performance increases than rewiring.

Mitigating Over-Smoothing and Over-Squashing using Augmentations of Forman-Ricci Curvature

While Graph Neural Networks (GNNs) have been successfully leveraged for learning on graph-structured data across domains, several potential pitfalls have been described recently. Those include the inability to accurately leverage information encoded in long-range connections (over-squashing), as well as difficulties distinguishing the learned representations of nearby nodes with growing network depth (over-smoothing). An effective way to characterize both effects is discrete curvature: Long-range connections that underlie over-squashing effects have low curvature, whereas edges that contribute to over-smoothing have high curvature. This observation has given rise to rewiring techniques, which add or remove edges to mitigate over-smoothing and over-squashing. Several rewiring approaches utilizing graph characteristics, such as curvature or the spectrum of the graph Laplacian, have been proposed. However, existing methods, especially those based on curvature, often require expensive subroutines and careful hyperparameter tuning, which limits their applicability to large-scale graphs. Here we propose a rewiring technique based on Augmented Forman-Ricci curvature (AFRC), a scalable curvature notation, which can be computed in linear time. We prove that AFRC effectively characterizes over-smoothing and over-squashing effects in message-passing GNNs. We complement our theoretical results with experiments, which demonstrate that the proposed approach achieves state-of-the-art performance while significantly reducing the computational cost in comparison with other methods. Utilizing fundamental properties of discrete curvature, we propose effective heuristics for hyperparameters in curvature-based rewiring, which avoids expensive hyperparameter searches, further improving the scalability of the proposed approach.

Understanding and Mitigating Extrapolation Failures in Physics-Informed Neural Networks

Physics-informed Neural Networks (PINNs) have recently gained popularity in the scientific community due to their effective approximation of partial differential equations (PDEs) using deep neural networks. However, their application has been generally limited to interpolation scenarios, where predictions rely on inputs within the support of the training set. In real-world applications, extrapolation is often required, but the out of domain behavior of PINNs is understudied. In this paper, we provide a detailed investigation of PINNs' extrapolation behavior and provide evidence against several previously held assumptions: we study the effects of different model choices on extrapolation and find that once the model can achieve zero interpolation error, further increases in architecture size or in the number of points sampled have no effect on extrapolation behavior. We also show that for some PDEs, PINNs perform nearly as well in extrapolation as in interpolation. By analyzing the Fourier spectra of the solution functions, we characterize the PDEs that yield favorable extrapolation behavior, and show that the presence of high frequencies in the solution function is not to blame for poor extrapolation behavior. Finally, we propose a transfer learning-based strategy based on our Fourier results, which decreases extrapolation errors in PINNs by up to $82 \%$.