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

Graph Neural Networks (GNNs) have demonstrated impressive performance across diverse graph-based tasks by leveraging message passing to capture complex node relationships. However, on large-scale real-world graphs, GNNs face two major…

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…

Graph Contrastive Learning (GCL) has recently drawn much research interest for learning generalizable node representations in a self-supervised manner. In general, the contrastive learning process in GCL is performed on top of the…

Graph Neural Networks (GNNs) are recently proposed neural network structures for the processing of graph-structured data. Due to their employed neighbor aggregation strategy, existing GNNs focus on capturing node-level information and…

Learning graph-structured data with graph neural networks (GNNs) has been recently emerging as an important field because of its wide applicability in bioinformatics, chemoinformatics, social network analysis and data mining. Recent GNN…

Molecular dynamics (MD) simulations are a central tool in science and engineering enabling the study of dynamical behavior and the link between microscopic structure and macroscopic function. Their high computational cost, however, has…

In Reinforcement Learning (RL), Convolutional Neural Networks(CNNs) have been successfully applied as function approximators in Deep Q-Learning algorithms, which seek to learn action-value functions and policies in various environments.…

Designing neural network architectures that can handle data symmetry is crucial. This is especially important for geometric graphs whose properties are equivariance under Euclidean transformations. Current equivariant graph neural networks…

Graph Neural Networks (GNNs) show strong expressive power on graph data mining, by aggregating information from neighbors and using the integrated representation in the downstream tasks. The same aggregation methods and parameters for each…

Graph neural networks (GNNs) have achieved great success in many graph learning tasks. The main aspect powering existing GNNs is the multi-layer network architecture to learn the nonlinear graph representations for the specific learning…

Optimizing power control in multi-cell cellular networks with deep learning enables such a non-convex problem to be implemented in real-time. When channels are time-varying, the deep neural networks (DNNs) need to be re-trained frequently,…

Non-local operations play a crucial role in computer vision enabling the capture of long-range dependencies through weighted sums of features across the input, surpassing the constraints of traditional convolution operations that focus…

Graph neural networks (GNNs) achieve remarkable success in graph-based semi-supervised node classification, leveraging the information from neighboring nodes to improve the representation learning of target node. The success of GNNs at node…

Graph research, the systematic study of interconnected data points represented as graphs, plays a vital role in capturing intricate relationships within networked systems. However, in the real world, as graphs scale up, concerns about data…

Electron density $\rho(\vec{r})$ is the fundamental variable in the calculation of ground state energy with density functional theory (DFT). Beyond total energy, features and changes in $\rho(\vec{r})$ distributions are often used to…

Graph Neural Networks (GNNs) demonstrate their significance by effectively modeling complex interrelationships within graph-structured data. To enhance the credibility and robustness of GNNs, it becomes exceptionally crucial to bolster…

Graph Neural Networks (GNNs) and their message passing framework that leverages both structural and feature information, have become a standard method for solving graph-based machine learning problems. However, these approaches still…

To accurately study chemical reactions in the condensed phase or within enzymes, both a quantum-mechanical description and sufficient configurational sampling is required to reach converged estimates. Here, quantum mechanics/molecular…

Multi-agent reinforcement learning (MARL) has been increasingly explored to learn the cooperative policy towards maximizing a certain global reward. Many existing studies take advantage of graph neural networks (GNN) in MARL to propagate…

Effectively capturing long-range interactions remains a fundamental yet unresolved challenge in graph neural network (GNN) research, critical for applications across diverse fields of science. To systematically address this, we introduce…