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Graph neural networks (GNNs) have emerged as a promising solution to deal with unstructured data, outperforming traditional deep learning architectures. However, most of the current GNN models are designed to work with a single graph, which…

Graph neural networks (GNN) have shown outstanding applications in many fields where data is fundamentally represented as graphs (e.g., chemistry, biology, recommendation systems). In this vein, communication networks comprise many…

Graph Neural Networks (GNNs) are a powerful representational tool for solving problems on graph-structured inputs. In almost all cases so far, however, they have been applied to directly recovering a final solution from raw inputs, without…

Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive…

Graph Neural Networks (GNNs) are learning models aimed at processing graphs and signals on graphs. The most popular and successful GNNs are based on message passing schemes. Such schemes inherently have limited expressive power when it…

Graph Neural Networks (GNNs) are a promising deep learning approach for circumventing many real-world problems on graph-structured data. However, these models usually have at least one of four fundamental limitations: over-smoothing,…

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…

Graph Neural Networks (GNNs) have become the standard approach for learning and reasoning over relational data, leveraging the message-passing mechanism that iteratively propagates node embeddings through graph structures. While GNNs have…

Graph neural networks (GNNs) learn representations from network data with naturally distributed architectures, rendering them well-suited candidates for decentralized learning. Oftentimes, this decentralized graph support changes with time…

Graph neural networks (GNNs) are deep learning architectures for machine learning problems on graphs. It has recently been shown that the expressiveness of GNNs can be characterised precisely by the combinatorial Weisfeiler-Leman algorithms…

Recent studies have underscored the capabilities of natural imaging foundation models to serve as powerful feature extractors, even in a zero-shot setting for medical imaging data. Most commonly, a shallow multi-layer perceptron (MLP) is…

Graph Neural Network (GNN) is an emerging technique for graph-based learning tasks such as node classification. In this work, we reveal the vulnerability of GNN to the imbalance of node labels. Traditional solutions for imbalanced…

Subgraph isomorphism counting is an important problem on graphs, as many graph-based tasks exploit recurring subgraph patterns. Classical methods usually boil down to a backtracking framework that needs to navigate a huge search space with…

Deep learning has consistently defied state-of-the-art techniques in many fields over the last decade. However, we are just beginning to understand the capabilities of neural learning in symbolic domains. Deep learning architectures that…

Graphs are used widely to model complex systems, and detecting anomalies in a graph is an important task in the analysis of complex systems. Graph anomalies are patterns in a graph that do not conform to normal patterns expected of the…

Graph neural networks (GNNs) have recently become the standard approach for learning with graph-structured data. Prior work has shed light into their potential, but also their limitations. Unfortunately, it was shown that standard GNNs are…

As they carry great potential for modeling complex interactions, graph neural network (GNN)-based methods have been widely used to predict quantum mechanical properties of molecules. Most of the existing methods treat molecules as molecular…

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

Graph neural networks (GNN) represent an emerging line of deep learning models that operate on graph structures. It is becoming more and more popular due to its high accuracy achieved in many graph-related tasks. However, GNN is not as well…