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Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of…

Scalability of graph neural networks remains one of the major challenges in graph machine learning. Since the representation of a node is computed by recursively aggregating and transforming representation vectors of its neighboring nodes…

Graph foundation models represent a transformative paradigm for learning transferable representations across diverse graph domains. Recent methods leverage large language models to unify graph and text modalities into a shared…

Measuring similarity between IP addresses is an important task in the daily operations of any enterprise network. Applications that depend on an IP similarity measure include measuring correlation between security alerts, building baselines…

With an exponentially growing number of graphs from disparate repositories, there is a strong need to analyze a graph database containing an extensive collection of small- or medium-sized data graphs (e.g., chemical compounds). Although…

Graphs face challenges when dealing with massive datasets. They are essential tools for modeling interconnected data and often become computationally expensive. Graph embedding techniques, on the other hand, provide an efficient approach.…

Exact subgraph matching on large-scale graphs remains a challenging problem due to high computational complexity and distributed system constraints. Existing GNN-based path embedding (GNN-PE) frameworks achieve efficient exact matching on…

Denoising-based models, including diffusion and flow matching, have led to substantial advances in graph generation. Despite this progress, such models remain constrained by two fundamental limitations: a computational cost that scales…

$\textbf{Graph Coarsening (GC)}$ is a prominent graph reduction technique that compresses large graphs to enable efficient learning and inference. However, existing GC methods generate only one coarsened graph per run and must recompute…

Subgraph matching is a fundamental problem in various fields that use graph structured data. Subgraph matching algorithms enumerate all isomorphic embeddings of a query graph q in a data graph G. An important branch of matching algorithms…

The success of graph embeddings or node representation learning in a variety of downstream tasks, such as node classification, link prediction, and recommendation systems, has led to their popularity in recent years. Representation learning…

Graph transformation formalisms have proven to be suitable tools for the modelling of chemical reactions. They are well established in theoretical studies and increasingly also in practical applications in chemistry. The latter is made…

Finding patterns in graphs is a fundamental problem in databases and data mining. In many applications, graphs are temporal and evolve over time, so we are interested in finding durable patterns, such as triangles and paths, which persist…

Nearest neighbor search is a fundamental data structure problem with many applications in machine learning, computer vision, recommendation systems and other fields. Although the main objective of the data structure is to quickly report…

Finding the graphs that are most similar to a query graph in a large database is a common task with various applications. A widely-used similarity measure is the graph edit distance, which provides an intuitive notion of similarity and…

Subgraph GNNs enhance message-passing GNNs expressivity by representing graphs as sets of subgraphs, demonstrating impressive performance across various tasks. However, their scalability is hindered by the need to process large numbers of…

Determining whether two graphs are structurally identical is a fundamental problem with applications spanning mathematics, computer science, chemistry, and network science. Despite decades of study, graph isomorphism remains a challenging…

Graph condensation (GC) is an emerging technique designed to learn a significantly smaller graph that retains the essential information of the original graph. This condensed graph has shown promise in accelerating graph neural networks…

Real data collected from different applications that have additional topological structures and connection information are amenable to be represented as a weighted graph. Considering the node labeling problem, Graph Neural Networks (GNNs)…

To retrieve more relevant, appropriate and useful documents given a query, finding clues about that query through the text is crucial. Recent deep learning models regard the task as a term-level matching problem, which seeks exact or…