Related papers: Nonparametric Teaching for Graph Property Learners

Graphs are a powerful tool for representing and analyzing unstructured, non-Euclidean data ubiquitous in the healthcare domain. Two prominent examples are molecule property prediction and brain connectome analysis. Importantly, recent works…

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…

The graph neural network (GNN) has been a powerful deep-learning tool in chemistry domain, due to its close connection with molecular graphs. Most GNN models collect and update atom and molecule features from the fed atom (and, in some…

Deep learning models have achieved huge success in numerous fields, such as computer vision and natural language processing. However, unlike such fields, it is hard to apply traditional deep learning models on the graph data due to the…

Graph neural networks (GNNs) work remarkably well in semi-supervised node regression, yet a rigorous theory explaining when and why they succeed remains lacking. To address this gap, we study an aggregate-and-readout model that encompasses…

Graph Neural Networks (GNNs) have made significant advances on several fundamental inference tasks. As a result, there is a surge of interest in using these models for making potentially important decisions in high-regret applications.…

The Graph Convolutional Networks (GCN) proposed by Kipf and Welling is an effective model for semi-supervised learning, but faces the obstacle of over-smoothing, which will weaken the representation ability of GCN. Recently some works are…

Graph neural networks (GNNs), as the de-facto model class for representation learning on graphs, are built upon the multi-layer perceptrons (MLP) architecture with additional message passing layers to allow features to flow across nodes.…

Gaussian processes (GPs) are an attractive class of machine learning models because of their simplicity and flexibility as building blocks of more complex Bayesian models. Meanwhile, graph neural networks (GNNs) emerged recently as a…

Graph Convolutional Networks (GCNs) have proven to be successful tools for semi-supervised learning on graph-based datasets. For sparse graphs, linear and polynomial filter functions have yielded impressive results. For large non-sparse…

Linearized Graph Neural Networks (GNNs) have attracted great attention in recent years for graph representation learning. Compared with nonlinear Graph Neural Network (GNN) models, linearized GNNs are much more time-efficient and can…

Physics-Informed Neural Network (PINN) has proven itself a powerful tool to obtain the numerical solutions of nonlinear partial differential equations (PDEs) leveraging the expressivity of deep neural networks and the computing power of…

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…

Constructing transferable descriptors for conformation representation of molecular and biological systems finds numerous applications in drug discovery, learning-based molecular dynamics, and protein mechanism analysis. Geometric graph…

We introduce the Graded Transformer framework, a new class of sequence models that embeds algebraic inductive biases through grading transformations on vector spaces. Extending Graded Neural Networks (GNNs), we propose two architectures:…

How to obtain informative representations of molecules is a crucial prerequisite in AI-driven drug design and discovery. Recent researches abstract molecules as graphs and employ Graph Neural Networks (GNNs) for molecular representation…

Graph structure learning is a well-established problem that aims at optimizing graph structures adaptive to specific graph datasets to help message passing neural networks (i.e., GNNs) to yield effective and robust node embeddings. However,…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Subgraph representation learning based on Graph Neural Network (GNN) has exhibited broad applications in scientific advancements, such as predictions of molecular structure-property relationships and collective cellular function. In…

Graph Convolutional Networks (GCNs) have emerged as the state-of-the-art deep learning model for representation learning on graphs. It is challenging to accelerate training of GCNs, due to (1) substantial and irregular data communication to…