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Graph neural networks (GNNs) have been applied to a large variety of applications in materials science and chemistry. Here, we recapitulate the graph construction for crystalline (periodic) materials and investigate its impact on the GNNs…

A robust theoretical framework that can describe and predict the generalization ability of deep neural networks (DNNs) in general circumstances remains elusive. Classical attempts have produced complexity metrics that rely heavily on global…

Graph Neural Networks (GNNs) have become the de-facto standard tool for modeling relational data. However, while many real-world graphs are directed, the majority of today's GNN models discard this information altogether by simply making…

In image labeling, local representations for image units are usually generated from their surrounding image patches, thus long-range contextual information is not effectively encoded. In this paper, we introduce recurrent neural networks…

Bayesian network is a frequently-used method for fault detection and diagnosis in industrial processes. The basis of Bayesian network is structure learning which learns a directed acyclic graph (DAG) from data. However, the search space…

Intrinsic interpretability of graph neural networks (GNNs) is to find a small subset of the input graph's features -- rationale -- which guides the model prediction. Unfortunately, the leading rationalization models often rely on data…

The rapid advancement of communication technologies has driven the evolution of communication networks towards both high-dimensional resource utilization and multifunctional integration. This evolving complexity poses significant challenges…

Graph neural networks (GNNs) have attracted much attention due to their ability to leverage the intrinsic geometries of the underlying data. Although many different types of GNN models have been developed, with many benchmarking procedures…

We propose a learning paradigm for the numerical approximation of differential invariants of planar curves. Deep neural-networks' (DNNs) universal approximation properties are utilized to estimate geometric measures. The proposed framework…

Our understanding of the generalization capabilities of neural networks (NNs) is still incomplete. Prevailing explanations are based on implicit biases of gradient descent (GD) but they cannot account for the capabilities of models from…

Graph neural networks (GNNs) are a powerful tool to learn representations on graphs by iteratively aggregating features from node neighbourhoods. Many variant models have been proposed, but there is limited understanding on both how to…

We study the problem of graph structure identification, i.e., of recovering the graph of dependencies among time series. We model these time series data as components of the state of linear stochastic networked dynamical systems. We assume…

Graph neural networks (GNNs) have demonstrated a significant boost in prediction performance on graph data. At the same time, the predictions made by these models are often hard to interpret. In that regard, many efforts have been made to…

The graph neural network (GNN) has demonstrated its superior performance in various applications. The working mechanism behind it, however, remains mysterious. GNN models are designed to learn effective representations for graph-structured…

Graph convolutional neural networks (GCNNs) are nonlinear processing tools to learn representations from network data. A key property of GCNNs is their stability to graph perturbations. Current analysis considers deterministic perturbations…

The current understanding of deep neural networks can only partially explain how input structure, network parameters and optimization algorithms jointly contribute to achieve the strong generalization power that is typically observed in…

Acyclic model, often depicted as a directed acyclic graph (DAG), has been widely employed to represent directional causal relations among collected nodes. In this article, we propose an efficient method to learn linear non-Gaussian DAG in…

Directed Acyclic Graphs (DAGs) are central to uncovering causal structure in complex systems, yet learning a single DAG from data is often challenging: model uncertainty, finite samples, and a combinatorially large search space frequently…

Deep neural networks (DNNs) are widely used in pattern-recognition tasks for which a human comprehensible, quantitative description of the data-generating process, e.g., in the form of equations, cannot be achieved. While doing so, DNNs…

Deep Neural Networks (DNNs) excel at many tasks, often rivaling or surpassing human performance. Yet their internal processes remain elusive, frequently described as "black boxes." While performance can be refined experimentally, achieving…