相关论文: Expressivity and Generalization: Fragment-Biases f…

Graph limit models, like graphons for limits of dense graphs, have recently been used to study size transferability of graph neural networks (GNNs). While most literature focuses on message passing GNNs (MPNNs), in this work we attend to…

Recent progress in Graph Neural Networks (GNNs) has greatly enhanced the ability to model complex molecular structures for predicting properties. Nevertheless, molecular data encompasses more than just graph structures, including textual…

The gamma belief network (GBN), often regarded as a deep topic model, has demonstrated its potential for uncovering multi-layer interpretable latent representations in text data. Its notable capability to acquire interpretable latent…

Graph neural networks (GNNs) learn representations from network data with naturally distributed architectures, rendering them well-suited candidates for decentralized learning. Oftentimes, this decentralized graph support changes with time…

The crux of molecular property prediction is to generate meaningful representations of the molecules. One promising route is to exploit the molecular graph structure through Graph Neural Networks (GNNs). It is well known that both atoms and…

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…

Famously, the ability of Message Passing Neural Networks (MPNN) to distinguish between graphs is limited to graphs separable by the Weisfeiler-Lemann (WL) graph isomorphism test, and the strongest MPNNs, in terms of separation power, are…

Several generative models with elaborate training and sampling procedures have been proposed to accelerate structure-based drug design (SBDD); however, their empirical performance turns out to be suboptimal. We seek to better understand…

Graph neural networks (GNNs) are naturally distributed architectures for learning representations from network data. This renders them suitable candidates for decentralized tasks. In these scenarios, the underlying graph often changes with…

Graph neural networks (GNN) are deep learning architectures for graphs. Essentially, a GNN is a distributed message passing algorithm, which is controlled by parameters learned from data. It operates on the vertices of a graph: in each…

Graph Neural Networks (GNNs) have enjoyed wide spread applications in graph-structured data. However, existing graph based applications commonly lack annotated data. GNNs are required to learn latent patterns from a limited amount of…

Diffusion models have gained popularity in graph generation tasks; however, the extent of their expressivity concerning the graph distributions they can learn is not fully understood. Unlike models in other domains, popular backbones for…

As a classical approach on graph learning, the propagation-aggregation methodology is widely exploited by many of Graph Neural Networks (GNNs), wherein the representation of a node is updated by aggregating representations from itself and…

There is a perceived dichotomy between structure-based and descriptor-based molecular representations used for predictive chemistry tasks. Here, we study the performance, generalizability, and interpretability of the recently proposed…

Graph Neural Networks (GNNs) have achieved remarkable success across diverse applications, yet they remain limited by oversmoothing and poor performance on heterophilic graphs. To address these challenges, we introduce a novel framework…

Spectral features are widely incorporated within Graph Neural Networks (GNNs) to improve their expressive power, or their ability to distinguish among non-isomorphic graphs. One popular example is the usage of graph Laplacian eigenvectors…

Graph Neural Networks (GNNs) are a powerful tool for machine learning on graphs.GNNs combine node feature information with the graph structure by recursively passing neural messages along edges of the input graph. However, incorporating…

Markov Logic Networks (MLNs), which elegantly combine logic rules and probabilistic graphical models, can be used to address many knowledge graph problems. However, inference in MLN is computationally intensive, making the industrial-scale…

The expressiveness of deep neural network (DNN) is a perspective to understandthe surprising performance of DNN. The number of linear regions, i.e. pieces thata piece-wise-linear function represented by a DNN, is generally used to…

Graph Neural Networks (GNNs) have shown success in learning from graph structured data containing node/edge feature information, with application to social networks, recommendation, fraud detection and knowledge graph reasoning. In this…