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Graphs can model complicated interactions between entities, which naturally emerge in many important applications. These applications can often be cast into standard graph learning tasks, in which a crucial step is to learn low-dimensional…

Graphs are ubiquitous in many applications, such as social networks, knowledge graphs, smart grids, etc.. Graph neural networks (GNN) are the current state-of-the-art for these applications, and yet remain obscure to humans. Explaining the…

Graph Neural Networks (GNNs) have become a standard approach for learning from graph-structured data. However, their reliance on parametric classifiers (most often linear softmax layers) limits interpretability and sometimes hinders…

Explaining graph neural networks (GNNs) has become more and more important recently. Higher-order interpretation schemes, such as GNN-LRP (layer-wise relevance propagation for GNN), emerged as powerful tools for unraveling how different…

Graph Visualization, also known as Graph Drawing, aims to find geometric embeddings of graphs that optimize certain criteria. Stress is a widely used metric; stress is minimized when every pair of nodes is positioned at their shortest path…

Rapid advancements in machine learning (ML) are transforming materials science by significantly speeding up material property calculations. However, the proliferation of ML approaches has made it challenging for scientists to keep up with…

The distance-geometric graph representation adopts a unified scheme (distance) for representing the geometry of three-dimensional(3D) graphs. It is invariant to rotation and translation of the graph and it reflects pair-wise node…

Graph Neural Networks (GNNs) have emerged as powerful tools for learning from graph-structured data, leveraging message passing to diffuse information and update node representations. However, most efforts have suggested that native…

Graph Nerual Networks (GNNs) are effective models in graph embedding. It extracts shallow features and neighborhood information by aggregating neighbor information to learn the embedding representation of different nodes. However, the local…

Graphs play an important role in many applications. Recently, Graph Neural Networks (GNNs) have achieved promising results in graph analysis tasks. Some state-of-the-art GNN models have been proposed, e.g., Graph Convolutional Networks…

Graph Neural Networks (GNNs) have received a lot of interest in the recent times. From the early spectral architectures that could only operate on undirected graphs per a transductive learning paradigm to the current state of the art…

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…

Massive deployment of Graph Neural Networks (GNNs) in high-stake applications generates a strong demand for explanations that are robust to noise and align well with human intuition. Most existing methods generate explanations by…

We consider the problem of explaining the predictions of graph neural networks (GNNs), which otherwise are considered as black boxes. Existing methods invariably focus on explaining the importance of graph nodes or edges but ignore the…

Recently, Graph Neural Networks (GNNs) have significantly advanced the performance of machine learning tasks on graphs. However, this technological breakthrough makes people wonder: how does a GNN make such decisions, and can we trust its…

Graph Neural Networks (GNNs) have gained considerable traction for their capability to effectively process topological data, yet their interpretability remains a critical concern. Current interpretation methods are dominated by post-hoc…

The dominant paradigm for machine learning on graphs uses Message Passing Graph Neural Networks (MP-GNNs), in which node representations are updated by aggregating information in their local neighborhood. Recently, there have been…

Graph Neural Networks (GNNs) have shown remarkable effectiveness in capturing abundant information in graph-structured data. However, the black-box nature of GNNs hinders users from understanding and trusting the models, thus leading to…

Graph neural networks (GNNs) emerge as a powerful family of representation learning models on graphs. To derive node representations, they utilize a global model that recursively aggregates information from the neighboring nodes. However,…

Computational Intelligence (CI) techniques have shown great potential as a surrogate model of expensive physics simulation, with demonstrated ability to make fast predictions, albeit at the expense of accuracy in some cases. For many…