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Although recent advances in higher-order Graph Neural Networks (GNNs) improve the theoretical expressiveness and molecular property predictive performance, they often fall short of the empirical performance of models that explicitly use…

In recent studies, neural message passing has proved to be an effective way to design graph neural networks (GNNs), which have achieved state-of-the-art performance in many graph-based tasks. However, current neural-message passing…

Neural Processes (NPs) are powerful and flexible models able to incorporate uncertainty when representing stochastic processes, while maintaining a linear time complexity. However, NPs produce a latent description by aggregating independent…

Probabilistic circuits (PCs) have gained prominence in recent years as a versatile framework for discussing probabilistic models that support tractable queries and are yet expressive enough to model complex probability distributions.…

Graph Neural Networks (GNNs) have shown great power in various domains. However, their predictions may inherit societal biases on sensitive attributes, limiting their adoption in real-world applications. Although many efforts have been…

Message-passing neural networks (MPNNs) are a powerful framework for learning representations of graph-structured domains. However, weights in MPNNs act on features only, limiting their ability to capture structural patterns. We introduce a…

Graph neural networks (GNNs) are effective machine learning models for various graph learning problems. Despite their empirical successes, the theoretical limitations of GNNs have been revealed recently. Consequently, many GNN models have…

Along with the rapid development of deep learning in practice, the theoretical explanations for its success become urgent. Generalization and expressivity are two widely used measurements to quantify theoretical behaviors of deep learning.…

Graph Neural Networks (GNNs) have become a popular approach for various applications, ranging from social network analysis to modeling chemical properties of molecules. While GNNs often show remarkable performance on public datasets, they…

We propose a new approach to the problem of neural network expressivity, which seeks to characterize how structural properties of a neural network family affect the functions it is able to compute. Our approach is based on an interrelated…

Graph neural network (GNN) is effective to model graphs for distributed representations of nodes and an entire graph. Recently, research on the expressive power of GNN attracted growing attention. A highly-expressive GNN has the ability to…

Graph neural networks (GNNs) are commonly divided into message-passing neural networks (MPNNs) and spectral graph neural networks, reflecting two largely separate research traditions in machine learning and signal processing. This paper…

Diffusion models have gained popularity in graph generation tasks; however, the extent of their expressivity concerning the graph distributions they can learn is not fully understood. Unlike models in other domains, popular backbones for…

Graph neural networks (GNNs) have become an indispensable tool for analyzing relational data. Classical GNNs are broadly classified into three variants: convolutional, attentional, and message-passing. While the standard message-passing…

Graph neural networks (GNNs) are widely used in graph learning and most architectures propagate information by passing messages between vertices. In this work, we shift our attention to GNNs that perform message passing on edges and…

Machine learning on graphs, especially using graph neural networks (GNNs), has seen a surge in interest due to the wide availability of graph data across a broad spectrum of disciplines, from life to social and engineering sciences. Despite…

Accurate prediction of blood-brain barrier permeability (BBBP) is essential for central nervous system (CNS) drug development. While graph neural networks (GNNs) have advanced molecular property prediction, they often rely on molecular…

Graph neural networks (GNNs) rely mainly on the message-passing paradigm to propagate node features and build interactions, and different graph learning problems require different ranges of node interactions. In this work, we explore the…

Graph neural networks (GNN) are deep learning architectures for graphs. Essentially, a GNN is a distributed message passing algorithm, which is controlled by parameters learned from data. It operates on the vertices of a graph: in each…

Incorporating spectral information to enhance Graph Neural Networks (GNNs) has shown promising results but raises a fundamental challenge due to the inherent ambiguity of eigenvectors. Various architectures have been proposed to address…