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Since the Message Passing (Graph) Neural Networks (MPNNs) have a linear complexity with respect to the number of nodes when applied to sparse graphs, they have been widely implemented and still raise a lot of interest even though their…

Neural networks, particularly message-passing neural networks (MPNNs), are increasingly used as heuristics for hard combinatorial optimization problems. Yet many learning-based methods rely on supervision, reinforcement learning, or…

The quest for efficient and robust deep learning models for molecular systems representation is increasingly critical in scientific exploration. The advent of message passing neural networks has marked a transformative era in graph-based…

We introduce a new type of graphical model that we call a "memory factor network" (MFN). We show how to use MFNs to model the structure inherent in many types of data sets. We also introduce an associated message-passing style algorithm…

Although Graph Neural Networks (GNNs) have become the dominant approach for graph representation learning, their performance on link prediction tasks does not always surpass that of traditional heuristic methods such as Common Neighbors and…

Graph neural networks (GNNs) can learn effective node representations that significantly improve link prediction accuracy. However, most GNN-based link prediction algorithms are incompetent to predict weak ties connecting different…

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…

Machine learning, and representation learning in particular, has the potential to facilitate drug discovery by screening billions of compounds. For example, a successful approach is representing the molecules as a graph and utilizing graph…

This paper explores the ability of Graph Neural Networks (GNNs) in learning various forms of information for link prediction, alongside a brief review of existing link prediction methods. Our analysis reveals that GNNs cannot effectively…

We present many-body Message Passing Neural Network (MPNN) framework that models higher-order node interactions ($\ge 2$ nodes). We model higher-order terms as tree-shaped motifs, comprising a central node with its neighborhood, and apply…

Message Passing Neural Networks (MPNNs) are instances of Graph Neural Networks that leverage the graph to send messages over the edges. This inductive bias leads to a phenomenon known as over-squashing, where a node feature is insensitive…

Multi-label classification (MLC) is the task of assigning a set of target labels for a given sample. Modeling the combinatorial label interactions in MLC has been a long-haul challenge. We propose Label Message Passing (LaMP) Neural…

A fundamental computation for statistical inference and accurate decision-making is to compute the marginal probabilities or most probable states of task-relevant variables. Probabilistic graphical models can efficiently represent the…

Representation learning on heterogeneous text-rich networks (HTRNs), which consist of multiple types of nodes and edges with each node associated with textual information, is essential for various real-world applications. Given the success…

Message-passing graph neural networks (MPNNs) have emerged as a powerful paradigm for graph-based machine learning. Despite their effectiveness, MPNNs face challenges such as under-reaching and over-squashing, where limited receptive fields…

Message passing neural networks (MPNNs) are powerful models for node classification but suffer from performance limitations under heterophily (low same-class connectivity) and structural bottlenecks in the graph. We provide a unifying…

Message Passing Neural Networks (MPNNs) hold a key position in machine learning on graphs, but they struggle with unintended behaviors, such as over-smoothing and over-squashing, due to irregular data structures. The observation and…

This work provides the first theoretical study on the ability of graph Message Passing Neural Networks (gMPNNs) -- such as Graph Neural Networks (GNNs) -- to perform inductive out-of-distribution (OOD) link prediction tasks, where…

Subgraph-wise sampling -- a promising class of mini-batch training techniques for graph neural networks (GNNs -- is critical for real-world applications. During the message passing (MP) in GNNs, subgraph-wise sampling methods discard…

We investigate the power of message-passing neural networks (MPNNs) in their capacity to transform the numerical features stored in the nodes of their input graphs. Our focus is on global expressive power, uniformly over all input graphs,…