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Nuclear magnetic resonance (NMR) is a powerful spectroscopic technique that is sensitive to the local atomic structure of matter. Computational predictions of NMR parameters can help to interpret experimental data and validate structural…

Graph Neural Networks (GNNs) have demonstrated remarkable success across diverse tasks. However, their generalization capability is often hindered by spurious correlations between node features and labels in the graph. Our analysis reveals…

The accurate description of electrostatic interactions remains a challenging problem for fitted potential-energy functions. The commonly used fixed partial-charge approximation fails to reproduce the electrostatic potential at short range…

Graph Neural Networks (GNNs) show strong promise for circuit analysis, but scaling to modern large-scale circuit graphs is limited by GPU memory and training cost, especially for deep models. We revisit deep GNNs for circuit graphs and show…

Graph Neural Networks (GNNs) have attracted increasing attention in recent years and have achieved excellent performance in semi-supervised node classification tasks. The success of most GNNs relies on one fundamental assumption, i.e., the…

Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is constantly increasing to enable…

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…

In recent years, multimodal Graph Convolutional Networks (GCNs) have achieved remarkable performance in skeleton-based action recognition. The reliance on high-energy-consuming continuous floating-point operations inherent in GCN-based…

Accurately assessing mental workload is crucial in cognitive neuroscience, human-computer interaction, and real-time monitoring, as cognitive load fluctuations affect performance and decision-making. While Electroencephalography (EEG) based…

Graph data often contain noisy and spurious correlations that mask the true causal relationships, which are essential for enabling graph models to make predictions based on the underlying causal structure of the data. Dependence on spurious…

Carbon fiber and graphene-based nanostructures such as carbon nanotubes (CNTs) and defective structures have extraordinary potential as strong and lightweight materials. A longstanding bottleneck has been lack of understanding and…

In the domain of dynamic graph representation learning (DGRL), the efficient and comprehensive capture of temporal evolution within real-world networks is crucial. Spiking Neural Networks (SNNs), known as their temporal dynamics and…

A novel convolution neural network model, abbreviated NL-CNN is proposed, where nonlinear convolution is emulated in a cascade of convolution + nonlinearity layers. The code for its implementation and some trained models are made publicly…

Graph neural networks (GNNs) have revolutionized the field of machine learning on non-Euclidean data such as graphs and networks. GNNs effectively implement node representation learning through neighborhood aggregation and achieve…

Over the past few years, a significant progress has been made in deep convolutional neural networks (CNNs)-based image recognition. This is mainly due to the strong ability of such networks in mining discriminative object pose and parts…

Heterogeneous graph neural networks (GNNs) achieve strong performance on node classification tasks in a semi-supervised learning setting. However, as in the simpler homogeneous GNN case, message-passing-based heterogeneous GNNs may struggle…

The success of machine learning (ML) in materials property prediction depends heavily on how the materials are represented for learning. Two dominant families of material descriptors exist, one that encodes crystal structure in the…

As one of the most fundamental tasks in graph theory, subgraph matching is a crucial task in many fields, ranging from information retrieval, computer vision, biology, chemistry and natural language processing. Yet subgraph matching problem…

Subgraph-based graph representation learning (SGRL) has been recently proposed to deal with some fundamental challenges encountered by canonical graph neural networks (GNNs), and has demonstrated advantages in many important data science…

Many real-world graphs (networks) are heterogeneous with different types of nodes and edges. Heterogeneous graph embedding, aiming at learning the low-dimensional node representations of a heterogeneous graph, is vital for various…