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We explore the use of graph neural networks (GNNs) to model spatial processes in which there is no a priori graphical structure. Similar to finite element analysis, we assign nodes of a GNN to spatial locations and use a computational…

Machine Learning · Computer Science 2019-11-19 Ferran Alet , Adarsh K. Jeewajee , Maria Bauza , Alberto Rodriguez , Tomas Lozano-Perez , Leslie Pack Kaelbling

Understanding the decision-making process of Graph Neural Networks (GNNs) is crucial to their interpretability. Most existing methods for explaining GNNs typically rely on training auxiliary models, resulting in the explanations remain…

Machine Learning · Computer Science 2024-01-29 Shengyao Lu , Keith G. Mills , Jiao He , Bang Liu , Di Niu

The Shapley value is the solution concept in cooperative game theory that is most used in both theoretical as practical settings. Unfortunately, computing the Shapley value is computationally intractable in general. This paper focuses on…

Computer Science and Game Theory · Computer Science 2022-08-30 Tom C. van der Zanden , Hans L. Bodlaender , Herbert J. M. Hamers

Explainable artificial intelligence (XAI) approaches have been increasingly applied in drug discovery to learn molecular representations and identify substructures driving property predictions. However, building end-to-end explainable…

Machine Learning · Computer Science 2026-05-29 Zanyu Shi , Yang Wang , Pathum Weerawarna , Jie Zhang , Timothy Richardson , Yijie Wang , Kun Huang

Graph Neural Networks (GNNs) have emerged as the de facto standard for representation learning on graphs, owing to their ability to effectively integrate graph topology and node attributes. However, the inherent suboptimal nature of node…

Machine Learning · Computer Science 2023-12-27 Zhiyao Zhou , Sheng Zhou , Bochao Mao , Xuanyi Zhou , Jiawei Chen , Qiaoyu Tan , Daochen Zha , Yan Feng , Chun Chen , Can Wang

While Graph Neural Networks (GNNs) excel on graph-structured data, their performance is fundamentally limited by the quality of the observed graph, which often contains noise, missing links, or structural properties misaligned with GNNs'…

Machine Learning · Computer Science 2026-01-14 Hao Deng , Bo Liu

Variable selection or importance measurement of input variables to a machine learning model has become the focus of much research. It is no longer enough to have a good model, one also must explain its decisions. This is why there are so…

Machine Learning · Computer Science 2023-08-01 Vincent Lemaire , Fabrice Clérot , Marc Boullé

Graph Neural Networks (GNNs) have emerged as a promising tool to handle data exhibiting an irregular structure. However, most GNN architectures perform well on homophilic datasets, where the labels of neighboring nodes are likely to be the…

Machine Learning · Computer Science 2024-12-03 Victor M. Tenorio , Madeline Navarro , Samuel Rey , Santiago Segarra , Antonio G. Marques

Graph neural networks (GNNs) have been widely used in various graph-related problems such as node classification and graph classification, where superior performance is mainly established when natural node features are available. However,…

Machine Learning · Computer Science 2022-09-12 Hejie Cui , Zijie Lu , Pan Li , Carl Yang

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…

Machine Learning · Computer Science 2023-01-20 Michele Guerra , Indro Spinelli , Simone Scardapane , Filippo Maria Bianchi

Explainable artificial intelligence (XAI) aims to help human decision-makers in understanding complex machine learning (ML) models. One of the hallmarks of XAI are measures of relative feature importance, which are theoretically justified…

Artificial Intelligence · Computer Science 2024-02-12 Joao Marques-Silva , Xuanxiang Huang

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…

Machine Learning · Computer Science 2024-06-17 Giuseppe Serra , Mathias Niepert

Graph Neural Networks (graph NNs) are a promising deep learning approach for analyzing graph-structured data. However, it is known that they do not improve (or sometimes worsen) their predictive performance as we pile up many layers and add…

Machine Learning · Computer Science 2021-01-07 Kenta Oono , Taiji Suzuki

Shapley value is a popular approach for measuring the influence of individual features. While Shapley feature attribution is built upon desiderata from game theory, some of its constraints may be less natural in certain machine learning…

Machine Learning · Computer Science 2022-09-28 Yongchan Kwon , James Zou

Counterfactual explanations have emerged as a powerful tool to unveil the opaque decision-making processes of graph neural networks (GNNs). However, existing techniques primarily focus on edge modifications, often overlooking the crucial…

Machine Learning · Computer Science 2025-02-17 Flavio Giorgi , Fabrizio Silvestri , Gabriele Tolomei

Explaining complex or seemingly simple machine learning models is an important practical problem. We want to explain individual predictions from a complex machine learning model by learning simple, interpretable explanations. Shapley values…

Machine Learning · Statistics 2020-02-07 Kjersti Aas , Martin Jullum , Anders Løland

Graph neural networks (GNNs) have gained prominence in recommendation systems in recent years. By representing the user-item matrix as a bipartite and undirected graph, GNNs have demonstrated their potential to capture short- and…

Information Retrieval · Computer Science 2023-11-29 Daniele Malitesta , Claudio Pomo , Tommaso Di Noia

With the widespread use of Graph Neural Networks (GNNs) for representation learning from network data, the fairness of GNN models has raised great attention lately. Fair GNNs aim to ensure that node representations can be accurately…

Social and Information Networks · Computer Science 2024-10-23 Guixian Zhang , Guan Yuan , Debo Cheng , Lin Liu , Jiuyong Li , Shichao Zhang

We present an unsupervised method for aggregating anomalies in tabular datasets by identifying the top-k tabular data quality insights. Each insight consists of a set of anomalous attributes and the corresponding subsets of records that…

Machine Learning · Computer Science 2025-01-14 Manisha Padala , Lokesh Nagalapatti , Atharv Tyagi , Ramasuri Narayanam , Shiv Kumar Saini

Graph Neural Networks (GNNs) have achieved state-of-the-art performance in solving graph classification tasks. However, most GNN architectures aggregate information from all nodes and edges in a graph, regardless of their relevance to the…

Machine Learning · Statistics 2024-04-19 Pablo Sanchez-Martin , Kinaan Aamir Khan , Isabel Valera