Graph Neural Networks

Industrial design in fields such as vehicle and aerospace engineering often relies on large-scale numerical simulations to evaluate fluid dynamics performance, which can incur substantial computational costs. Deep neural networks have shown promise in improving simulation efficiency, especially graph neural networks (GNNs), which demonstrate great potential due to their flexibility with unstructured data. However, GNNs face challenges when dealing with tasks involving complex geometries and larg...

Graph Neural Networks (GNNs) have been successful in modeling graph-structured data. However, similar to other machine learning models, GNNs can exhibit bias in predictions based on attributes like race and gender. Moreover, bias in GNNs can be exacerbated by the graph structure and message-passing mechanisms. Recent cutting-edge methods propose mitigating bias by filtering out sensitive information from input or representations, like edge dropping or feature masking. Yet, we argue that such str...

Graph Neural Networks (GNNs) have gained significant attention owing to their ability to handle graph-structured data and the improvement in practical applications. However, many of these models prioritize high utility performance, such as accuracy, with a lack of privacy consideration, which is a major concern in modern society where privacy attacks are rampant. To address this issue, researchers have started to develop privacy-preserving GNNs. Despite this progress, there is a lack of a compre...

Graph Neural Networks (GNNs) have become indispensable tools for learning from graph structured data, catering to various applications such as social network analysis and fraud detection for financial services. At the heart of these networks are the edges, which are crucial in guiding GNN models' predictions. In many scenarios, these edges represent sensitive information, such as personal associations or financial dealings, which require privacy assurance. However, their contributions to GNN mod...

Graph Neural Networks (GNNs) have emerged as powerful models for learning from graph-structured data. However, their widespread adoption has raised serious privacy concerns. While prior research has primarily focused on edge-level privacy, a critical yet underexplored threat lies in topology privacy - the confidentiality of the graph's overall structure. In this work, we present a comprehensive study on topology privacy risks in GNNs, revealing their vulnerability to graph-level inference attack...

Forecasting electricity demand is increasingly challenging as energy systems become more decentralized and intertwined with renewable sources. Graph Neural Networks (GNNs) have recently emerged as a powerful paradigm to model spatial dependencies in load data while accommodating complex non-stationarities. This paper introduces a comprehensive framework that integrates graph-based forecasting with attention mechanisms and ensemble aggregation strategies to enhance both predictive accuracy and in...

Graph Neural Networks (GNNs) have demonstrated exceptional efficacy in relational learning tasks, including node classification and link prediction. However, their application raises significant fairness concerns, as GNNs can perpetuate and even amplify societal biases against protected groups defined by sensitive attributes such as race or gender. These biases are often inherent in the node features, structural topology, and message-passing mechanisms of the graph itself. A critical limitation ...

In recent years, Graph Neural Networks (GNNs), which can naturally integrate node information and topological structure, have been demonstrated to be powerful in learning on graph data. These advantages of GNNs provide great potential to advance social recommendation since data in social recommender systems can be represented as user-user social graph and user-item graph; and learning latent factors of users and items is the key. However, building social recommender systems based on GNNs faces c...

Graph neural networks (GNNs) have emerged as a powerful tool for analyzing and learning from complex data structured as graphs, demonstrating remarkable effectiveness in various applications, such as social network analysis, recommendation systems, and drug discovery. However, despite their impressive performance, the fairness problem has increasingly gained attention as a crucial aspect to consider. Existing research in graph learning focuses on either group fairness or individual fairness. How...

Graph Neural Networks (GNNs) have become increasingly important due to their representational power and state-of-the-art predictive performance on many fundamental learning tasks. Despite this success, GNNs suffer from fairness issues that arise as a result of the underlying graph data and the fundamental aggregation mechanism that lies at the heart of the large class of GNN models. In this article, we examine and categorize fairness techniques for improving the fairness of GNNs. Previous work o...

Graph Neural Networks (GNNs) are gaining extensive attention for their application in graph data. However, the black-box nature of GNNs prevents users from understanding and trusting the models, thus hampering their applicability. Whereas explaining GNNs remains a challenge, most existing methods fall into approximation based and perturbation based approaches with suffer from faithfulness problems and unnatural artifacts, respectively. To tackle these problems, we propose DEGREE \degree to provi...

Machine learning (ML) methods have drawn significant interest in material design and discovery. Graph neural networks (GNNs), in particular, have demonstrated strong potential for predicting material properties. The present study proposes a graph-based representation for modeling medium-entropy alloys (MEAs). Hybrid Monte-Carlo molecular dynamics (MC/MD) simulations are employed to achieve thermally stable structures across various annealing temperatures in an MEA. These simulations generate dum...

Graph neural networks (GNNs) have emerged as the mainstream paradigm for graph representation learning due to their effective message aggregation. However, this advantage also amplifies biases inherent in graph topology, raising fairness concerns. Existing fairness-aware GNNs provide satisfactory performance on fairness metrics such as Statistical Parity and Equal Opportunity while maintaining acceptable accuracy trade-offs. Unfortunately, we observe that this pursuit of fairness metrics neglect...

Accurately predicting stock market movements remains a formidable challenge due to the inherent volatility and complex interdependencies among stocks. Although multi-scale Graph Neural Networks (GNNs) hold potential for modeling these relationships, they frequently neglect two key points: the subtle intra-attribute patterns within each stock affecting inter-stock correlation, and the biased attention to coarse- and fine-grained features during multi-scale sampling. To overcome these challenges, ...

This work proposes a Physics-informed Neural Network framework with Graph Embedding (GPINN) to perform PINN in graph, i.e. topological space instead of traditional Euclidean space, for improved problem-solving efficiency. The method integrates topological data into the neural network's computations, which significantly boosts the performance of the Physics-Informed Neural Network (PINN). The graph embedding technique infuses extra dimensions into the input space to encapsulate the spatial charac...

Graph Neural Networks (GNNs) have demonstrated remarkable efficacy in tackling a wide array of graph-related tasks across diverse domains. However, a significant challenge lies in their propensity to generate biased predictions, particularly with respect to sensitive node attributes such as age and gender. These biases, inherent in many machine learning models, are amplified in GNNs due to the message-passing mechanism, which allows nodes to influence each other, rendering the task of making fai...

Graph-based neural network models are gaining traction in the field of representation learning due to their ability to uncover latent topological relationships between entities that are otherwise challenging to identify. These models have been employed across a diverse range of domains, encompassing drug discovery, protein interactions, semantic segmentation, and fluid dynamics research. In this study, we investigate the potential of Graph Neural Networks (GNNs) for medical image classification....

Graph neural networks (GNNs) have achieved significant success in graph representation learning and have been applied to various domains. However, many real-world graphs contain sensitive personal information, such as user profiles in social networks, raising serious privacy concerns when graph learning is performed using GNNs. To address this issue, locally private graph learning protocols have gained considerable attention. These protocols leverage the privacy advantages of local differential ...

Objective: In modern healthcare, accurately predicting diseases is a crucial matter. This study introduces a novel approach using graph neural networks (GNNs) and a Graph Transformer (GT) to predict the incidence of heart failure (HF) on a patient similarity graph at the next hospital visit. Materials and Methods: We used electronic health records (EHR) from the MIMIC-III dataset and applied the K-Nearest Neighbors (KNN) algorithm to create a patient similarity graph using embeddings from diagno...

We study the task of node classification for graph neural networks (GNNs) and establish a connection between group fairness, as measured by statistical parity and equal opportunity, and local assortativity, i.e., the tendency of linked nodes to have similar attributes. Such assortativity is often induced by homophily, the tendency for nodes of similar properties to connect. Homophily can be common in social networks where systemic factors have forced individuals into communities which share a se...