Related papers: MoSE: Unveiling Structural Patterns in Graphs via …

Graph Neural Networks (GNNs) are widely used to compute representations of node pairs for downstream tasks such as link prediction. Yet, theoretical understanding of their expressive power has focused almost entirely on graph-level…

Graphs serve as generic tools to encode the underlying relational structure of data. Often this graph is not given, and so the task of inferring it from nodal observations becomes important. Traditional approaches formulate a convex inverse…

Graph Neural Networks (GNNs) have emerged as powerful tools for learning over structured data, including text-attributed graphs (TAGs), which are common in domains such as citation networks, social platforms, and knowledge graphs. GNNs are…

Graphs serve as fundamental descriptors for systems composed of interacting elements, capturing a wide array of data types, from molecular interactions to social networks and knowledge graphs. In this paper, we present an exhaustive review…

Graph Neural Networks (GNN) are inherently limited in their expressive power. Recent seminal works (Xu et al., 2019; Morris et al., 2019b) introduced the Weisfeiler-Lehman (WL) hierarchy as a measure of expressive power. Although this…

Most Graph Neural Networks (GNNs) propagate messages by treating node embeddings as holistic feature vectors, implicitly assuming uniform relevance across feature dimensions. This limits their ability to selectively transmit informative…

Mixture of Experts (MoE) models based on Transformer architecture are pushing the boundaries of language and vision tasks. The allure of these models lies in their ability to substantially increase the parameter count without a…

The integration of multi-omics single-cell data remains challenging due to high-dimensionality and complex inter-modality relationships. To address this, we introduce MoRE-GNN (Multi-omics Relational Edge Graph Neural Network), a…

Interpretable graph neural networks (XGNNs ) are widely adopted in various scientific applications involving graph-structured data. Existing XGNNs predominantly adopt the attention-based mechanism to learn edge or node importance for…

Mixture-of-Experts models rely on learned routers to assign tokens to experts, yet standard softmax gating provides no principled mechanism to control the tradeoff between sparsity and utilization. We propose Grassmannian MoE (GrMoE), a…

Current graph neural networks (GNNs) that tackle node classification on graphs tend to only focus on nodewise scores and are solely evaluated by nodewise metrics. This limits uncertainty estimation on graphs since nodewise marginals do not…

Predicting molecular properties with data-driven methods has drawn much attention in recent years. Particularly, Graph Neural Networks (GNNs) have demonstrated remarkable success in various molecular generation and prediction tasks. In…

Graph neural networks (GNNs) have been shown to possess strong representation power, which can be exploited for downstream prediction tasks on graph-structured data, such as molecules and social networks. They typically learn…

Mixture-of-Experts (MoE) is a flexible framework that combines multiple specialized submodels (``experts''), by assigning covariate-dependent weights (``gating functions'') to each expert, and have been commonly used for analyzing…

Incorporating spectral information to enhance Graph Neural Networks (GNNs) has shown promising results but raises a fundamental challenge due to the inherent ambiguity of eigenvectors. Various architectures have been proposed to address…

Applying machine learning to molecules is challenging because of their natural representation as graphs rather than vectors.Several architectures have been recently proposed for deep learning from molecular graphs, but they suffer from…

Recently, graph neural networks (GNNs) have been widely used for document classification. However, most existing methods are based on static word co-occurrence graphs without sentence-level information, which poses three challenges:(1) word…

Graph Neural Networks (GNNs) are a predominant method for graph representation learning. However, beyond subgraph frequency estimation, their application to network motif significance-profile (SP) prediction remains under-explored, with no…

Recent advancements in Multimodal Large Language Models (MLLMs) underscore the significance of scalable models and data to boost performance, yet this often incurs substantial computational costs. Although the Mixture of Experts (MoE)…

The expressive power of Graph Neural Networks (GNNs) has been studied extensively through the Weisfeiler-Leman (WL) graph isomorphism test. However, standard GNNs and the WL framework are inapplicable for geometric graphs embedded in…