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The last few years have seen an increasing wave of attacks with serious economic and privacy damages, which evinces the need for accurate Network Intrusion Detection Systems (NIDS). Recent works propose the use of Machine Learning (ML)…

Time, cost, and energy efficiency are critical considerations in Deep-Learning (DL), particularly when processing long texts. Transformers, which represent the current state of the art, exhibit quadratic computational complexity relative to…

Here we assess the applicability of graph neural networks (GNNs) for predicting the grain-scale elastic response of polycrystalline metallic alloys. Using GNN surrogate models, grain-averaged stresses during uniaxial elastic tension in Low…

Accurately predicting the performance of active radio frequency (RF) circuits is essential for modern wireless systems but remains challenging due to highly nonlinear, layout-sensitive behavior and the high computational cost of traditional…

The recent success of graph neural networks has significantly boosted molecular property prediction, advancing activities such as drug discovery. The existing deep neural network methods usually require large training dataset for each…

Graph Convolutional Network (GCN) has been widely used in graph learning tasks. However, GCN-based models (GCNs) is an inherently coupled training framework repetitively conducting the complex neighboring aggregation, which leads to the…

Graph Representation Learning (GRL) can be fundamentally modeled as a physical process of seeking an energy equilibrium state for a node system on a latent manifold. However, existing Graph Neural Networks (GNNs) often suffer from…

We propose a geometric scattering-based graph neural network (GNN) for approximating solutions of the NP-hard maximum clique (MC) problem. We construct a loss function with two terms, one which encourages the network to find highly…

Graph Neural Networks (GNNs) have superior capability in learning graph data. Full-graph GNN training generally has high accuracy, however, it suffers from large peak memory usage and encounters the Out-of-Memory problem when handling large…

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…

Graphs can model complicated interactions between entities, which naturally emerge in many important applications. These applications can often be cast into standard graph learning tasks, in which a crucial step is to learn low-dimensional…

Liquid Argon Time Projection Chamber (LArTPC) detector technology offers a wealth of high-resolution information on particle interactions, and leveraging that information to its full potential requires sophisticated automated reconstruction…

We present Bi-Level Attention-Based Relational Graph Convolutional Networks (BR-GCN), unique neural network architectures that utilize masked self-attentional layers with relational graph convolutions, to effectively operate on highly…

Fuels with high-knock resistance enable modern spark-ignition engines to achieve high efficiency and thus low CO2 emissions. Identification of molecules with desired autoignition properties indicated by a high research octane number and a…

Adsorption energy is a reactivity descriptor that must be accurately predicted for effective machine learning (ML) application in catalyst screening. This process involves determining the lowest energy across various adsorption…

Graph Neural Networks (GNNs) are widely applied to graph learning problems such as node classification. When scaling up the underlying graphs of GNNs to a larger size, we are forced to either train on the complete graph and keep the full…

Network embedding is aimed at mapping nodes in a network into low-dimensional vector representations. Graph Neural Networks (GNNs) have received widespread attention and lead to state-of-the-art performance in learning node representations.…

The work function and cleavage energy of a surface are critical properties that determine the viability of materials in electronic emission applications, semiconductor devices, and heterogeneous catalysis. While first principles…

The quest for efficient and robust deep learning models for molecular systems representation is increasingly critical in scientific exploration. The advent of message passing neural networks has marked a transformative era in graph-based…

Graph neural networks (GNNs) have been used to tackle the few-shot learning (FSL) problem and shown great potentials under the transductive setting. However under the inductive setting, existing GNN based methods are less competitive. This…