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Graph neural networks (GNNs) have demonstrated a significant boost in prediction performance on graph data. At the same time, the predictions made by these models are often hard to interpret. In that regard, many efforts have been made to…
Similarly to other connectionist models, Graph Neural Networks (GNNs) lack transparency in their decision-making. A number of sub-symbolic approaches have been developed to provide insights into the GNN decision making process. These are…
Data-driven surrogate modeling has surged in capability in recent years with the emergence of graph neural networks (GNNs), which can operate directly on mesh-based representations of data. The goal of this work is to introduce an…
The growing adoption of Graph Neural Networks (GNNs) in high-stakes domains like healthcare and finance demands reliable explanations of their decision-making processes. While inherently interpretable GNN architectures like Graph…
Graph Neural Networks (GNNs) have become essential tools for analyzing graph-structured data in domains such as drug discovery and financial analysis, leading to growing demands for model transparency. Recent advances in explainable GNNs…
Graph Neural Networks (GNNs) achieve state-of-the-art performance in various graph-related tasks. However, the black-box nature often limits their interpretability and trustworthiness. Numerous explainability methods have been proposed to…
Recently, subgraphs-enhanced Graph Neural Networks (SGNNs) have been introduced to enhance the expressive power of Graph Neural Networks (GNNs), which was proved to be not higher than the 1-dimensional Weisfeiler-Leman isomorphism test. The…
This study aims to build a pre-trained Graph Neural Network (GNN) model on molecules without human annotations or prior knowledge. Although various attempts have been proposed to overcome limitations in acquiring labeled molecules, the…
While dynamic graph neural networks have shown promise in various applications, explaining their predictions on continuous-time dynamic graphs (CTDGs) is difficult. This paper investigates a new research task: self-interpretable GNNs for…
Molecular dynamics simulations offer detailed insights into atomic motions but face timescale limitations. Enhanced sampling methods have addressed these challenges but even with machine learning, they often rely on pre-selected…
Graph Neural Networks (GNNs) are a popular class of machine learning models. Inspired by the learning to explain (L2X) paradigm, we propose L2XGNN, a framework for explainable GNNs which provides faithful explanations by design. L2XGNN…
Graph kernels are historically the most widely-used technique for graph classification tasks. However, these methods suffer from limited performance because of the hand-crafted combinatorial features of graphs. In recent years, graph neural…
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…
Graph pooling is an essential ingredient of Graph Neural Networks (GNNs) in graph classification and regression tasks. For these tasks, different pooling strategies have been proposed to generate a graph-level representation by downsampling…
Biomarker discovery from high-throughput transcriptomic data is crucial for advancing precision medicine. However, existing methods often neglect gene-gene regulatory relationships and lack stability across datasets, leading to conflation…
Graph Neural Networks (GNNs) have shown remarkable success in molecular tasks, yet their interpretability remains challenging. Traditional model-level explanation methods like XGNN and GNNInterpreter often fail to identify valid…
Dynamic Graphs widely exist in the real world, which carry complicated spatial and temporal feature patterns, challenging their representation learning. Dynamic Graph Neural Networks (DGNNs) have shown impressive predictive abilities by…
Graph neural networks (GNNs) achieve strong performance on homophilic graphs but often struggle under heterophily, where adjacent nodes frequently belong to different classes. We propose an interpretable and adaptive framework for…
Graph neural networks (GNNs), as a group of powerful tools for representation learning on irregular data, have manifested superiority in various downstream tasks. With unstructured texts represented as concept maps, GNNs can be exploited…
Graph neural networks (GNNs) have led to major breakthroughs in a variety of domains such as drug discovery, social network analysis, and travel time estimation. However, they lack interpretability which hinders human trust and thereby…