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Constructing appropriate representations of molecules lies at the core of numerous tasks such as material science, chemistry and drug designs. Recent researches abstract molecules as attributed graphs and employ graph neural networks (GNN)…
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…
Subgraph GNNs enhance message-passing GNNs expressivity by representing graphs as sets of subgraphs, demonstrating impressive performance across various tasks. However, their scalability is hindered by the need to process large numbers of…
Graph neural networks (GNNs) are commonly divided into message-passing neural networks (MPNNs) and spectral graph neural networks, reflecting two largely separate research traditions in machine learning and signal processing. This paper…
Graph Neural Networks (GNNs) show strong expressive power on graph data mining, by aggregating information from neighbors and using the integrated representation in the downstream tasks. The same aggregation methods and parameters for each…
Graph neural networks (GNNs) are a powerful inductive bias for modelling algorithmic reasoning procedures and data structures. Their prowess was mainly demonstrated on tasks featuring Markovian dynamics, where querying any associated data…
The mechanism of message passing in graph neural networks (GNNs) is still mysterious. Apart from convolutional neural networks, no theoretical origin for GNNs has been proposed. To our surprise, message passing can be best understood in…
Graph Neural Networks (GNNs) have emerged as a promising approach for ``learning to branch'' in Mixed-Integer Linear Programming (MILP). While standard Message-Passing GNNs (MPNNs) are efficient, they theoretically lack the expressive power…
The quest for efficient and robust deep learning models for molecular systems representation is increasingly critical in scientific exploration. The advent of message passing neural networks has marked a transformative era in graph-based…
Graph Neural Networks (GNNs) are the state-of-the-art model for machine learning on graph-structured data. The most popular class of GNNs operate by exchanging information between adjacent nodes, and are known as Message Passing Neural…
Message passing neural networks (MPNNs) have become a dominant flavor of graph neural networks (GNNs) in recent years. Yet, MPNNs come with notable limitations; namely, they are at most as powerful as the 1-dimensional Weisfeiler-Leman…
Subgraph-enhanced graph neural networks (SGNN) can increase the expressive power of the standard message-passing framework. This model family represents each graph as a collection of subgraphs, generally extracted by random sampling or with…
With the increasing use of Graph Neural Networks (GNNs) in critical real-world applications, several post hoc explanation methods have been proposed to understand their predictions. However, there has been no work in generating explanations…
In this paper we cast neural networks defined on graphs as message-passing neural networks (MPNNs) in order to study the distinguishing power of different classes of such models. We are interested in whether certain architectures are able…
Message-passing graph neural networks (MPNNs) have emerged as the leading approach for machine learning on graphs, attracting significant attention in recent years. While a large set of works explored the expressivity of MPNNs, i.e., their…
Graph neural networks (GNNs) and message passing neural networks (MPNNs) have been proven to be expressive for subgraph structures in many applications. Some applications in heterogeneous graphs require explicit edge modeling, such as…
We perform the first adversarial robustness study into Graph Neural Networks (GNNs) that are provably more powerful than traditional Message Passing Neural Networks (MPNNs). In particular, we use adversarial robustness as a tool to uncover…
We define a generic class of functions that captures most conceivable aggregations for Message-Passing Graph Neural Networks (MP-GNNs), and prove that any MP-GNN model with such aggregations induces only a polynomial number of equivalence…
Message passing has evolved as an effective tool for designing Graph Neural Networks (GNNs). However, most existing methods for message passing simply sum or average all the neighboring features to update node representations. They are…
Graph Neural Networks (GNNs) have become essential for handling large-scale graph applications. However, the computational demands of GNNs necessitate the development of efficient methods to accelerate inference. Mixed precision…