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Graph Neural Networks (GNNs) have become a popular approach for various applications, ranging from social network analysis to modeling chemical properties of molecules. While GNNs often show remarkable performance on public datasets, they…

As the performance of computer systems stagnates due to the end of Moore's Law, there is a need for new models that can understand and optimize the execution of general purpose code. While there is a growing body of work on using Graph…

Graph Neural Networks (GNNs) have achieved a lot of success with graph-structured data. However, it is observed that the performance of GNNs does not improve (or even worsen) as the number of layers increases. This effect has known as…

The message-passing scheme is the core of graph representation learning. While most existing message-passing graph neural networks (MPNNs) are permutation-invariant in graph-level representation learning and permutation-equivariant in node-…

Graphs representation learning has been a very active research area in recent years. The goal of graph representation learning is to generate graph representation vectors that capture the structure and features of large graphs accurately.…

Graph neural networks (GNNs), consisting of a cascade of layers applying a graph convolution followed by a pointwise nonlinearity, have become a powerful architecture to process signals supported on graphs. Graph convolutions (and thus,…

Recently a variety of methods have been developed to encode graphs into low-dimensional vectors that can be easily exploited by machine learning algorithms. The majority of these methods start by embedding the graph nodes into a…

The growing use of deep learning necessitates efficient network design and deployment, making neural predictors vital for estimating attributes such as accuracy and latency. Recently, Graph Neural Networks (GNNs) and transformers have shown…

Message-Passing Graph Neural Networks (GNNs) are known to have limited expressive power, due to their message passing structure. One mechanism for circumventing this limitation is to add unique node identifiers (IDs), which break the…

Graph Neural Networks (GNNs) have been extensively used for mining graph-structured data with impressive performance. However, because these traditional GNNs do not distinguish among various downstream tasks, embeddings embedded by them are…

The difficult problem of relating the static structure of glassy liquids and their dynamics is a good target for Machine Learning, an approach which excels at finding complex patterns hidden in data. Indeed, this approach is currently a hot…

Geometric deep learning has made great strides towards generalizing the design of structure-aware neural networks from traditional domains to non-Euclidean ones, giving rise to graph neural networks (GNN) that can be applied to…

Graph neural networks (GNNs) have received tremendous attention due to their power in learning effective representations for graphs. Most GNNs follow a message-passing scheme where the node representations are updated by aggregating and…

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…

Accurate prediction of permeability in porous media is essential for modeling subsurface flow. While pure data-driven models offer computational efficiency, they often lack generalization across scales and do not incorporate explicit…

Message Passing Neural Networks (MPNNs) is the building block of graph foundation models, but fundamentally suffer from oversmoothing and oversquashing. There has recently been a surge of interest in fixing both issues. Existing efforts…

Deep neural networks have achieved great success in the last decade. When designing neural networks to handle the ubiquitous geometric data such as point clouds and graphs, it is critical that the model can maintain invariance towards…

Graph neural networks (GNNs) are deep learning models designed specifically for graph data, and they typically rely on node features as the input to the first layer. When applying such a type of network on the graph without node features,…

Graph classification is a challenging problem owing to the difficulty in quantifying the similarity between graphs or representing graphs as vectors, though there have been a few methods using graph kernels or graph neural networks (GNNs).…

Graph Neural Networks (GNNs) extend the success of neural networks to graph-structured data by accounting for their intrinsic geometry. While extensive research has been done on developing GNN models with superior performance according to a…