Related papers: Learning Non-Local Molecular Interactions via Equi…

Graph neural networks (GNNs) have achieved great success in many graph-based tasks. Much work is dedicated to empowering GNNs with the adaptive locality ability, which enables measuring the importance of neighboring nodes to the target node…

Message-passing graph neural networks (GNNs) excel at capturing local relationships but struggle with long-range dependencies in graphs. In contrast, graph transformers (GTs) enable global information exchange but often oversimplify the…

Graph neural networks are powerful architectures for structured datasets. However, current methods struggle to represent long-range dependencies. Scaling the depth or width of GNNs is insufficient to broaden receptive fields as larger GNNs…

Deep learning-based models have recently outperformed state-of-the-art seasonal forecasting models, such as for predicting El Ni\~no-Southern Oscillation (ENSO). However, current deep learning models are based on convolutional neural…

While many systems have been developed to train Graph Neural Networks (GNNs), efficient model inference and evaluation remain to be addressed. For instance, using the widely adopted node-wise approach, model evaluation can account for up to…

Long-range interactions are essential determinants of chemical system behaviour across diverse environments. We present a foundation framework that integrates explicit polarizable long-range physics with an equivariant graph neural network…

Equivariant Graph Neural Networks (GNNs) have demonstrated significant success across various applications. To achieve completeness -- that is, the universal approximation property over the space of equivariant functions -- the network must…

Graph Neural Networks (GNNs) learn low dimensional representations of nodes by aggregating information from their neighborhood in graphs. However, traditional GNNs suffer from two fundamental shortcomings due to their local ($l$-hop…

Network performance modeling presents important challenges in modern computer networks due to increasing complexity, scale, and diverse traffic patterns. While traditional approaches like queuing theory and packet-level simulation have…

Graph Neural Networks (GNNs) have become a prevailing tool for learning physical dynamics. However, they still encounter several challenges: 1) Physical laws abide by symmetry, which is a vital inductive bias accounting for model…

Graph Convolutional Neural Networks (GCNs) are widely used for graph analysis. Specifically, in medical applications, GCNs can be used for disease prediction on a population graph, where graph nodes represent individuals and edges represent…

Since multidrug combination is widely applied, the accurate prediction of drug-drug interaction (DDI) is becoming more and more critical. In our method, we use graph to represent drug-drug interaction: nodes represent drug; edges represent…

Graph neural networks (GNNs) have been widely used to learn vector representation of graph-structured data and achieved better task performance than conventional methods. The foundation of GNNs is the message passing procedure, which…

Graph neural networks (GNN) represent an emerging line of deep learning models that operate on graph structures. It is becoming more and more popular due to its high accuracy achieved in many graph-related tasks. However, GNN is not as well…

Expanding the scope of graph-based, deep-learning models to noncovalent protein-ligand interactions has earned increasing attention in structure-based drug design. Modeling the protein-ligand interactions with graph neural networks (GNNs)…

Long-range dependencies are critical for effective graph representation learning, yet most existing datasets focus on small graphs tailored to inductive tasks, offering limited insight into long-range interactions. Current evaluations…

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…

We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…

Deep generative models are increasingly used for molecular discovery, with most recent approaches relying on equivariant graph neural networks (GNNs) under the assumption that explicit equivariance is essential for generating high-quality…

Graph neural networks (GNN) have shown great advantages in many graph-based learning tasks but often fail to predict accurately for a task-based on sets of nodes such as link/motif prediction and so on. Many works have recently proposed to…