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Many scientific and engineering processes produce spatially unstructured data. However, most data-driven models require a feature matrix that enforces both a set number and order of features for each sample. They thus cannot be easily…

机器学习 · 计算机科学 2021-09-30 Francis Ogoke , Kazem Meidani , Amirreza Hashemi , Amir Barati Farimani

Deep neural networks (DNNs) achieve state-of-the-art performance on many tasks, but this often requires increasingly larger model sizes, which in turn leads to more complex internal representations. Explainability techniques (XAI) have made…

机器学习 · 计算机科学 2026-01-30 Tom Pelletreau-Duris , Ruud van Bakel , Michael Cochez

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…

机器学习 · 计算机科学 2025-11-04 Eloi Campagne , Yvenn Amara-Ouali , Yannig Goude , Itai Zehavi , Argyris Kalogeratos

Recent research on graph neural network (GNN) models successfully applied GNNs to classical graph algorithms and combinatorial optimisation problems. This has numerous benefits, such as allowing applications of algorithms when preconditions…

机器学习 · 计算机科学 2021-07-16 Dobrik Georgiev , Pietro Barbiero , Dmitry Kazhdan , Petar Veličković , Pietro Liò

Reinforcement learning is well known for its ability to model sequential tasks and learn latent data patterns adaptively. Deep learning models have been widely explored and adopted in regression and classification tasks. However, deep…

机器学习 · 计算机科学 2025-06-17 Thanveer Shaik , Xiaohui Tao , Haoran Xie , Lin Li , Jianming Yong , Yuefeng Li

Graph Neural Networks (GNNs) have achieved promising performance in a variety of graph-focused tasks. Despite their success, however, existing GNNs suffer from two significant limitations: a lack of interpretability in their results due to…

机器学习 · 统计学 2024-11-19 Wenzhuo Zhou , Annie Qu , Keiland W. Cooper , Norbert Fortin , Babak Shahbaba

Interpretability in Graph Convolutional Networks (GCNs) has been explored to some extent in computer vision in general, yet, in the medical domain, it requires further examination. Moreover, most of the interpretability approaches for GCNs,…

计算机视觉与模式识别 · 计算机科学 2021-03-30 Anees Kazi , Soroush Farghadani , Nassir Navab

Machine Learning algorithms are increasingly being used in recent years due to their flexibility in model fitting and increased predictive performance. However, the complexity of the models makes them hard for the data analyst to interpret…

机器学习 · 统计学 2018-06-07 Joel Vaughan , Agus Sudjianto , Erind Brahimi , Jie Chen , Vijayan N. Nair

Graph neural networks (GNNs) are powerful tools for conducting inference on graph data but are often seen as "black boxes" due to difficulty in extracting meaningful subnetworks driving predictive performance. Many interpretable GNN methods…

机器学习 · 统计学 2024-12-17 Whitney Sloneker , Shalin Patel , Michael Wang , Lorin Crawford , Ritambhara Singh

Dynamic graphs provide a flexible data abstraction for modelling many sorts of real-world systems, such as transport, trade, and social networks. Graph neural networks (GNNs) are powerful tools allowing for different kinds of prediction and…

机器学习 · 统计学 2025-03-27 Ed Davis , Ian Gallagher , Daniel John Lawson , Patrick Rubin-Delanchy

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…

Interpretable Graph Neural Networks (GNNs) aim to reveal the underlying reasoning behind model predictions, attributing their decisions to specific subgraphs that are informative. However, existing subgraph-based interpretable methods…

机器学习 · 计算机科学 2025-05-02 Jie Yang , Yuwen Wang , Kaixuan Chen , Tongya Zheng , Yihe Zhou , Zhenbang Xiao , Ji Cao , Mingli Song , Shunyu Liu

The rapid expansion of Internet of Things (IoT) ecosystems has led to increasingly complex and heterogeneous network topologies. Traditional network monitoring and visualization tools rely on aggregated metrics or static representations,…

With the rapid deployment of graph neural networks (GNNs) based techniques into a wide range of applications such as link prediction, node classification, and graph classification the explainability of GNNs has become an indispensable…

机器学习 · 计算机科学 2023-01-03 Yiqiao Li , Jianlong Zhou , Boyuan Zheng , Fang Chen

We introduce Attention Graphs, a new tool for mechanistic interpretability of Graph Neural Networks (GNNs) and Graph Transformers based on the mathematical equivalence between message passing in GNNs and the self-attention mechanism in…

机器学习 · 计算机科学 2025-02-26 Batu El , Deepro Choudhury , Pietro Liò , Chaitanya K. Joshi

Graph Neural Networks (GNNs) are widely used for node classification, yet their opaque decision-making limits trust and adoption. While local explanations offer insights into individual predictions, global explanation methods, those that…

机器学习 · 计算机科学 2025-10-30 Burouj Armgaan , Eshan Jain , Harsh Pandey , Mahesh Chandran , Sayan Ranu

Data-driven modeling approaches can produce fast surrogates to study large-scale physics problems. Among them, graph neural networks (GNNs) that operate on mesh-based data are desirable because they possess inductive biases that promote…

机器学习 · 计算机科学 2023-04-04 Brian R. Bartoldson , Yeping Hu , Amar Saini , Jose Cadena , Yucheng Fu , Jie Bao , Zhijie Xu , Brenda Ng , Phan Nguyen

In this work, we provide a new formulation for Graph Convolutional Neural Networks (GCNNs) for link prediction on graph data that addresses common challenges for biomedical knowledge graphs (KGs). We introduce a regularized attention…

机器学习 · 计算机科学 2018-12-04 Daniel Neil , Joss Briody , Alix Lacoste , Aaron Sim , Paidi Creed , Amir Saffari

It has been observed that message-passing graph neural networks (GNN) sometimes struggle to maintain a healthy balance between the efficient/scalable modeling of long-range dependencies across nodes while avoiding unintended consequences…

机器学习 · 计算机科学 2025-05-21 Yongyi Yang , Tang Liu , Yangkun Wang , Zengfeng Huang , David Wipf

Graph neural networks (GNNs) appear to be powerful tools to learn state representations for agents in distributed, decentralized multi-agent systems, but generate catastrophically incorrect predictions when nodes update asynchronously…

机器学习 · 计算机科学 2025-07-23 Olga Solodova , Nick Richardson , Deniz Oktay , Ryan P. Adams