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Message Passing Neural Networks (MPNNs) are a staple of graph machine learning. MPNNs iteratively update each node's representation in an input graph by aggregating messages from the node's neighbors, which necessitates a memory complexity…

Stochastic gradient MCMC (SGMCMC) offers a scalable alternative to traditional MCMC, by constructing an unbiased estimate of the gradient of the log-posterior with a small, uniformly-weighted subsample of the data. While efficient to…

We here consider the subset simulation method which approaches a failure event using a decreasing sequence of nested intermediate failure events. The method resembles importance sampling, which actively explores a probability space by…

Improving the scalability of GNNs is critical for large graphs. Existing methods leverage three sampling paradigms including node-wise, layer-wise and subgraph sampling, then design unbiased estimator for scalability. However, the high…

Graph classification is a critical research problem in many applications from different domains. In order to learn a graph classification model, the most widely used supervision component is an output layer together with classification loss…

Graph Neural Networks (GNNs) excel in handling graph-structured data but often underperform in link prediction tasks compared to classical methods, mainly due to the limitations of the commonly used message-passing principle. Notably, their…

Graph neural networks (GNN) have recently emerged as a vehicle for applying deep network architectures to graph and relational data. However, given the increasing size of industrial datasets, in many practical situations the message passing…

Distributed training of graph neural networks (GNNs) has become a crucial technique for processing large graphs. Prevalent GNN frameworks are model-centric, necessitating the transfer of massive graph vertex features to GNN models, which…

Sampling from distributions play a crucial role in aiding practitioners with statistical inference. However, in numerous situations, obtaining exact samples from complex distributions is infeasible. Consequently, researchers often turn to…

To explore underlying complementary information from multiple views, in this paper, we propose a novel Latent Multi-view Semi-Supervised Classification (LMSSC) method. Unlike most existing multi-view semi-supervised classification methods…

Accurate prediction of blood-brain barrier permeability (BBBP) is essential for central nervous system (CNS) drug development. While graph neural networks (GNNs) have advanced molecular property prediction, they often rely on molecular…

Large Language Models (LLMs) have demonstrated strong capabilities in various natural language processing tasks; however, their application to graph-related problems remains limited, primarily due to scalability constraints and the absence…

Langevin Monte Carlo (LMC) is a popular Bayesian sampling method. For the log-concave distribution function, the method converges exponentially fast, up to a controllable discretization error. However, the method requires the evaluation of…

The Graph Convolutional Network (GCN) model and its variants are powerful graph embedding tools for facilitating classification and clustering on graphs. However, a major challenge is to reduce the complexity of layered GCNs and make them…

Recent years have witnessed great success in handling graph-related tasks with Graph Neural Networks (GNNs). However, most existing GNNs are based on message passing to perform feature aggregation and transformation, where the structural…

Recently, graph convolutional networks (GCNs) have shown great potential for the task of graph matching. It can integrate graph node feature embedding, node-wise affinity learning and matching optimization together in a unified end-to-end…

Bayesian Neural Networks (BNNs) provide a promising framework for modeling predictive uncertainty and enhancing out-of-distribution robustness (OOD) by estimating the posterior distribution of network parameters. Stochastic Gradient Markov…

Consistency training is a popular method to improve deep learning models in computer vision and natural language processing. Graph neural networks (GNNs) have achieved remarkable performance in a variety of network science learning tasks,…

The discrete nature of transmitted symbols poses challenges for achieving optimal detection in multiple-input multiple-output (MIMO) systems associated with a large number of antennas. Recently, the combination of two powerful machine…

Detecting the Maximum Common Subgraph (MCS) between two input graphs is fundamental for applications in drug synthesis, malware detection, cloud computing, etc. However, MCS computation is NP-hard, and state-of-the-art MCS solvers rely on…