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Graph neural networks (GNNs) are a class of deep models that operate on data with arbitrary topology represented as graphs. We introduce an efficient memory layer for GNNs that can jointly learn node representations and coarsen the graph.…

Machine learning plays an increasingly important role in many areas of chemistry and materials science, e.g. to predict materials properties, to accelerate simulations, to design new materials, and to predict synthesis routes of new…

Explaining Graph Neural Network (XGNN) has gained growing attention to facilitate the trust of using GNNs, which is the mainstream method to learn graph data. Despite their growing attention, Existing XGNNs focus on improving the…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Mechanics-related problems often present unique challenges in achieving accurate geometric and physical representations, particularly for non-uniform structures. Graph neural networks (GNNs) have emerged as a promising tool to tackle these…

Artificial Intelligence (AI) has become essential for analyzing complex data and solving highly-challenging tasks. It is being applied across numerous disciplines beyond computer science, including Food Engineering, where there is a growing…

In recent years, deep learning has achieved unprecedented success in various computer vision tasks, particularly in object detection. However, the black-box nature and high complexity of deep neural networks pose significant challenges for…

The rise of deep learning in today's applications entailed an increasing need in explaining the model's decisions beyond prediction performances in order to foster trust and accountability. Recently, the field of explainable AI (XAI) has…

Graph neural networks (GNNs) have been successfully applied in many structured data domains, with applications ranging from molecular property prediction to the analysis of social networks. Motivated by the broad applicability of GNNs, we…

The study of Graph Neural Networks has received considerable interest in the past few years. By extending deep learning to graph-structured data, GNNs can solve a diverse set of tasks in fields including social science, chemistry, and…

Similarity search is a fundamental task for exploiting information in various applications dealing with graph data, such as citation networks or knowledge graphs. While this task has been intensively approached from heuristics to graph…

Recent advancements in graph learning have revolutionized the way to understand and analyze data with complex structures. Notably, Graph Neural Networks (GNNs), i.e. neural network architectures designed for learning graph representations,…

Existing rule-based explanations for Graph Neural Networks (GNNs) provide global interpretability but often optimize and assess fidelity in an intermediate, uninterpretable concept space, overlooking grounding quality for end users in the…

Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…

Predicting the solubility of given molecules remains crucial in the pharmaceutical industry. In this study, we revisited this extensively studied topic, leveraging the capabilities of contemporary computing resources. We employed two…

This paper investigates the integration of graph neural networks (GNNs) with Qualitative Explainable Graphs (QXGs) for scene understanding in automated driving. Scene understanding is the basis for any further reactive or proactive…

Accurately predicting drug-target interactions (DTIs) is pivotal for advancing drug discovery and target validation techniques. While machine learning approaches including those that are based on Graph Neural Networks (GNN) have achieved…

Advanced cyber threats (e.g., Fileless Malware and Advanced Persistent Threat (APT)) have driven the adoption of provenance-based security solutions. These solutions employ Machine Learning (ML) models for behavioral modeling and critical…

The last decade has witnessed a boom of deep learning research and applications achieving state-of-the-art results in various domains. However, most advances have been established empirically, and their theoretical analysis remains lacking.…

Properties of molecules are indicative of their functions and thus are useful in many applications. With the advances of deep learning methods, computational approaches for predicting molecular properties are gaining increasing momentum.…