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Diffusion kernels over graphs have been widely utilized as effective tools in various applications due to their ability to accurately model the flow of information through nodes and edges. However, there is a notable gap in the literature regarding the development of surrogate models for diffusion processes on graphs. In this work, we fill this gap by proposing sparse polynomial-based surrogate models for parametric diffusion equations on graphs with community structure. In tandem, we provide convergence guarantees for both least squares and compressed sensing-based approximations by showing the holomorphic regularity of parametric solutions to these diffusion equations. Our theoretical findings are accompanied by a series of numerical experiments conducted on both synthetic and real-world graphs that demonstrate the applicability of our methodology.

The energy transition is driving the integration of large shares of intermittent power sources in the electric power grid. Therefore, addressing the AC optimal power flow (AC-OPF) effectively becomes increasingly essential. The AC-OPF, which is a fundamental optimization problem in power systems, must be solved more frequently to ensure the safe and cost-effective operation of power systems. Due to its non-linear nature, AC-OPF is often solved in its linearized form, despite inherent inaccuracies. Non-linear solvers, such as the interior point method, are typically employed to solve the full OPF problem. However, these iterative methods may not converge for large systems and do not guarantee global optimality. This work explores a physics-informed graph neural network, PINCO, to solve the AC-OPF. We demonstrate that this method provides accurate solutions in a fraction of the computational time when compared to the established non-linear programming solvers. Remarkably, PINCO generalizes effectively across a diverse set of loading conditions in the power system. We show that our method can solve the AC-OPF without violating inequality constraints. Furthermore, it can function both as a solver and as a hybrid universal function approximator. Moreover, the approach can be easily adapted to different power systems with minimal adjustments to the hyperparameters, including systems with multiple generators at each bus. Overall, this work demonstrates an advancement in the field of power system optimization to tackle the challenges of the energy transition. The code and data utilized in this paper are available at https://anonymous.4open.science/r/opf_pinn_iclr-B83E/.

The complexity of the cardiovascular system needs to be accurately reproduced in order to promptly acknowledge health conditions; to this aim, advanced multifidelity and multiphysics numerical models are crucial. On one side, Full Order Models (FOMs) deliver accurate hemodynamic assessments, but their high computational demands hinder their real-time clinical application. In contrast, ROMs provide more efficient yet accurate solutions, essential for personalized healthcare and timely clinical decision-making. In this work, we explore the application of computational fluid dynamics (CFD) in cardiovascular medicine by integrating FOMs with ROMs for predicting the risk of aortic aneurysm growth and rupture. Wall Shear Stress (WSS) and the Oscillatory Shear Index (OSI), sampled at different growth stages of the thoracic aortic aneurysm, are predicted by means of Graph Neural Networks (GNNs). GNNs exploit the natural graph structure of the mesh obtained by the Finite Volume (FV) discretization, taking into account the spatial local information, regardless of the dimension of the input graph. Our experimental validation framework yields promising results, confirming our method as a valid alternative that overcomes the curse of dimensionality.

Reservoir Computing (RC) has become popular in recent years thanks to its fast and efficient computational capabilities. Standard RC has been shown to be equivalent in the asymptotic limit to Recurrent Kernels, which helps in analyzing its expressive power. However, many well-established RC paradigms, such as Leaky RC, Sparse RC, and Deep RC, are yet to be systematically analyzed in such a way. We define the Recurrent Kernel limit of all these RC topologies and conduct a convergence study for a wide range of activation functions and hyperparameters. Our findings provide new insights into various aspects of Reservoir Computing. First, we demonstrate that there is an optimal sparsity level which grows with the reservoir size. Furthermore, our analysis suggests that Deep RC should use reservoir layers of decreasing sizes. Finally, we perform a benchmark demonstrating the efficiency of Structured Reservoir Computing compared to vanilla and Sparse Reservoir Computing.

Graph Neural Networks (GNNs) have emerged in recent years as a powerful tool to learn tasks across a wide range of graph domains in a data-driven fashion; based on a message passing mechanism, GNNs have gained increasing popularity due to their intuitive formulation, closely linked with the Weisfeiler-Lehman (WL) test for graph isomorphism, to which they have proven equivalent. From a theoretical point of view, GNNs have been shown to be universal approximators, and their generalization capability (namely, bounds on the Vapnik Chervonekis (VC) dimension) has recently been investigated for GNNs with piecewise polynomial activation functions. The aim of our work is to extend this analysis on the VC dimension of GNNs to other commonly used activation functions, such as sigmoid and hyperbolic tangent, using the framework of Pfaffian function theory. Bounds are provided with respect to architecture parameters (depth, number of neurons, input size) as well as with respect to the number of colors resulting from the 1-WL test applied on the graph domain. The theoretical analysis is supported by a preliminary experimental study., Comment: 35 pages, 9 figures

In the context of deep learning models, attention has recently been paid to studying the surface of the loss function in order to better understand training with methods based on gradient descent. This search for an appropriate description, both analytical and topological, has led to numerous efforts to identify spurious minima and characterize gradient dynamics. Our work aims to contribute to this field by providing a topological measure to evaluate loss complexity in the case of multilayer neural networks. We compare deep and shallow architectures with common sigmoidal activation functions by deriving upper and lower bounds on the complexity of their loss function and revealing how that complexity is influenced by the number of hidden units, training models, and the activation function used. Additionally, we found that certain variations in the loss function or model architecture, such as adding an $\ell_2$ regularization term or implementing skip connections in a feedforward network, do not affect loss topology in specific cases.

Graph Neural Networks (GNNs) have emerged as a powerful tool for data-driven learning on various graph domains. They are usually based on a message-passing mechanism and have gained increasing popularity for their intuitive formulation, which is closely linked to the Weisfeiler-Lehman (WL) test for graph isomorphism to which they have been proven equivalent in terms of expressive power. In this work, we establish new generalization properties and fundamental limits of GNNs in the context of learning so-called identity effects, i.e., the task of determining whether an object is composed of two identical components or not. Our study is motivated by the need to understand the capabilities of GNNs when performing simple cognitive tasks, with potential applications in computational linguistics and chemistry. We analyze two case studies: (i) two-letters words, for which we show that GNNs trained via stochastic gradient descent are unable to generalize to unseen letters when utilizing orthogonal encodings like one-hot representations; (ii) dicyclic graphs, i.e., graphs composed of two cycles, for which we present positive existence results leveraging the connection between GNNs and the WL test. Our theoretical analysis is supported by an extensive numerical study., Comment: 13 pages, 10 figures

Graph Neural Networks (GNNs) are a large class of relational models for graph processing. Recent theoretical studies on the expressive power of GNNs have focused on two issues. On the one hand, it has been proven that GNNs are as powerful as the Weisfeiler-Lehman test (1-WL) in their ability to distinguish graphs. Moreover, it has been shown that the equivalence enforced by 1-WL equals unfolding equivalence. On the other hand, GNNs turned out to be universal approximators on graphs modulo the constraints enforced by 1-WL/unfolding equivalence. However, these results only apply to Static Attributed Undirected Homogeneous Graphs (SAUHG) with node attributes. In contrast, real-life applications often involve a much larger variety of graph types. In this paper, we conduct a theoretical analysis of the expressive power of GNNs for two other graph domains that are particularly interesting in practical applications, namely dynamic graphs and SAUGHs with edge attributes. Dynamic graphs are widely used in modern applications; hence, the study of the expressive capability of GNNs in this domain is essential for practical reasons and, in addition, it requires a new analyzing approach due to the difference in the architecture of dynamic GNNs compared to static ones. On the other hand, the examination of SAUHGs is of particular relevance since they act as a standard form for all graph types: it has been shown that all graph types can be transformed without loss of information to SAUHGs with both attributes on nodes and edges. This paper considers generic GNN models and appropriate 1-WL tests for those domains. Then, the known results on the expressive power of GNNs are extended to the mentioned domains: it is proven that GNNs have the same capability as the 1-WL test, the 1-WL equivalence equals unfolding equivalence and that GNNs are universal approximators modulo 1-WL/unfolding equivalence.

Graph Neural Networks (GNNs) are a broad class of connectionist models for graph processing. Recent studies have shown that GNNs can approximate any function on graphs, modulo the equivalence relation on graphs defined by the Weisfeiler--Lehman (WL) test. However, these results suffer from some limitations, both because they were derived using the Stone--Weierstrass theorem -- which is existential in nature, -- and because they assume that the target function to be approximated must be continuous. Furthermore, all current results are dedicated to graph classification/regression tasks, where the GNN must produce a single output for the whole graph, while also node classification/regression problems, in which an output is returned for each node, are very common. In this paper, we propose an alternative way to demonstrate the approximation capability of GNNs that overcomes these limitations. Indeed, we show that GNNs are universal approximators in probability for node classification/regression tasks, as they can approximate any measurable function that satisfies the 1--WL equivalence on nodes. The proposed theoretical framework allows the approximation of generic discontinuous target functions and also suggests the GNN architecture that can reach a desired approximation. In addition, we provide a bound on the number of the GNN layers required to achieve the desired degree of approximation, namely $2r-1$, where $r$ is the maximum number of nodes for the graphs in the domain., Comment: 25 pages, 5 figures