相关论文: Equivariant Neural Network for Factor Graphs

Equivariant machine learning is an approach for designing deep learning models that respect the symmetries of the problem, with the aim of reducing model complexity and improving generalization. In this paper, we focus on an extension of…

Graph neural networks are prominent models for representation learning over graphs, where the idea is to iteratively compute representations of nodes of an input graph through a series of transformations in such a way that the learned graph…

Graph Neural Networks (GNNs) have paved the way for being a cornerstone in graph-related learning tasks. Yet, the ability of GNNs to capture structural interactions within graphs remains under-explored. In this work, we address this gap by…

Distinguishing the automorphic equivalence of nodes in a graph plays an essential role in many scientific domains, e.g., computational biologist and social network analysis. However, existing graph neural networks (GNNs) fail to capture…

It is desirable for statistical models to detect signals of interest independently of their position. If the data is generated by some smooth process, this additional structure should be taken into account. We introduce a new class of…

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

Graph Neural Networks (GNNs) have recently emerged as a robust framework for graph-structured data. They have been applied to many problems such as knowledge graph analysis, social networks recommendation, and even Covid19 detection and…

Graph neural networks (GNNs) are powerful tools for handling graph-structured data. However, their design often limits them to learning only higher-order feature interactions, leaving low-order feature interactions overlooked. To address…

Graph Neural Networks (GNNs) extend basic Neural Networks (NNs) by additionally making use of graph structure based on the relational inductive bias (edge bias), rather than treating the nodes as collections of independent and identically…

There has been significant progress in improving the performance of graph neural networks (GNNs) through enhancements in graph data, model architecture design, and training strategies. For fairness in graphs, recent studies achieve fair…

Graph neural networks (GNNs) have achieved remarkable success across a wide range of applications, such as recommendation, drug discovery, and question answering. Behind the success of GNNs lies the backpropagation (BP) algorithm, which is…

This paper studies causal inference with observational data from a single large network. We consider a nonparametric model with interference in both potential outcomes and selection into treatment. Specifically, both stages may be the…

Recently, graph-based models designed for downstream tasks have significantly advanced research on graph neural networks (GNNs). GNN baselines based on neural message-passing mechanisms such as GCN and GAT perform worse as the network…

Equivariant Graph Neural Networks (eGNNs) trained on density-functional theory (DFT) data can potentially perform electronic structure prediction at unprecedented scales, enabling investigation of the electronic properties of materials with…

Network data can be conveniently modeled as a graph signal, where data values are assigned to nodes of a graph that describes the underlying network topology. Successful learning from network data is built upon methods that effectively…

Graph neural networks (GNNs) have various practical applications, such as drug discovery, recommendation engines, and chip design. However, GNNs lack transparency as they cannot provide understandable explanations for their predictions. To…

Graph prediction problems prevail in data analysis and machine learning. The inverse prediction problem, namely to infer input data from given output labels, is of emerging interest in various applications. In this work, we develop…

Graph neural networks (GNNs) have exhibited exceptional efficacy in a diverse array of applications. However, the sheer size of large-scale graphs presents a significant challenge to real-time inference with GNNs. Although existing Scalable…

We aim to deepen the theoretical understanding of Graph Neural Networks (GNNs) on large graphs, with a focus on their expressive power. Existing analyses relate this notion to the graph isomorphism problem, which is mostly relevant for…

We propose an end-to-end deep learning learning model for graph classification and representation learning that is invariant to permutation of the nodes of the input graphs. We address the challenge of learning a fixed size graph…