Related papers: Group Convolutional Neural Network for the Low-Ene…

The number of groups ($g$) in group convolution (GConv) is selected to boost the predictive performance of deep neural networks (DNNs) in a compute and parameter efficient manner. However, we show that naive selection of $g$ in GConv…

Graph Neural Networks (GNNs) are powerful tools for addressing learning problems on graph structures, with a wide range of applications in molecular biology and social networks. However, the theoretical foundations underlying their…

A computational framework that leverages data from self-consistent field theory simulations with deep learning to accelerate the exploration of parameter space for block copolymers is presented. This is a substantial two-dimensional…

Generic deep learning (DL) networks for image restoration like denoising and interpolation lack mathematical interpretability, require voluminous training data to tune a large parameter set, and are fragile in the face of covariate shift.…

The generator coordinate method (GCM) is an important tool of choice for modeling large-amplitude collective motion in atomic nuclei. The computational complexity of the GCM increases rapidly with the number of collective coordinates. It…

Imbalanced classification on graphs is ubiquitous yet challenging in many real-world applications, such as fraudulent node detection. Recently, graph neural networks (GNNs) have shown promising performance on many network analysis tasks.…

The ground-state and low-energy excitations of quantum Hall systems are studied by the density matrix renormalization group (DMRG) method. From the ground-state pair correlation functions and low-energy excitions, the ground-state phase…

Recent work shows that the expressive power of Graph Neural Networks (GNNs) in distinguishing non-isomorphic graphs is exactly the same as that of the Weisfeiler-Lehman (WL) graph test. In particular, they show that the WL test can be…

Domain decomposition methods (DDMs) are popular solvers for discretized systems of partial differential equations (PDEs), with one-level and multilevel variants. These solvers rely on several algorithmic and mathematical parameters,…

Graph Neural Network (GNN) is an emerging technique for graph-based learning tasks such as node classification. In this work, we reveal the vulnerability of GNN to the imbalance of node labels. Traditional solutions for imbalanced…

Geometric graph neural networks (GNNs) excel at capturing molecular geometry, yet their locality-biased message passing hampers the modeling of long-range interactions. Current solutions have fundamental limitations: extending cutoff radii…

Learning to optimize is a rapidly growing area that aims to solve optimization problems or improve existing optimization algorithms using machine learning (ML). In particular, the graph neural network (GNN) is considered a suitable ML model…

Graph neural networks (GNN) have emerged as a promising machine learning method for microstructure simulations such as grain growth. However, accurate modeling of realistic grain boundary networks requires large simulation cells, which GNN…

Deep Convolutional Neural Networks (CNNs) are capable of learning unprecedentedly effective features from images. Some researchers have struggled to enhance the parameters' efficiency using grouped convolution. However, the relation between…

While Graph Neural Networks (GNNs) are powerful models for learning representations on graphs, most state-of-the-art models do not have significant accuracy gain beyond two to three layers. Deep GNNs fundamentally need to address: 1).…

This paper proposes an low power approximate multiplier architecture for deep neural network (DNN) applications. A 4:2 compressor, introducing only a single combination error, is designed and integrated into an 8x8 unsigned multiplier. This…

Recently, graph Convolutional Neural Networks (graph CNNs) have been widely used for graph data representation and semi-supervised learning tasks. However, existing graph CNNs generally use a fixed graph which may be not optimal for…

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such…

Geometric deep learning is an emerging technique in Artificial Intelligence (AI) driven cheminformatics, however the unique implications of different Graph Neural Network (GNN) architectures are poorly explored, for this space. This study…

Graph neural networks (GNNs) appear to be powerful tools to learn state representations for agents in distributed, decentralized multi-agent systems, but generate catastrophically incorrect predictions when nodes update asynchronously…