相关论文: Efficient, Interpretable Graph Neural Network Repr…

We present Adaptive Multi-layer Contrastive Graph Neural Networks (AMC-GNN), a self-supervised learning framework for Graph Neural Network, which learns feature representations of sample data without data labels. AMC-GNN generates two graph…

Learning the structure--dynamics correlation in disordered systems is a long-standing problem. Here, we use unsupervised machine learning employing graph neural networks (GNN) to investigate the local structures in disordered systems. We…

This study analyzes Graph Neural Networks (GNNs) for distribution system state estimation (DSSE) by employing an interpretable Graph Neural Additive Network (GNAN) and by utilizing an edge-conditioned message-passing mechanism. The…

Graph neural networks (GNNs) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution…

Machine learning (ML) based models have greatly enhanced the traditional materials discovery and design pipeline. Specifically, in recent years, surrogate ML models for material property prediction have demonstrated success in predicting…

Nonlinear optical (NLO) materials for generating lasers via second harmonic generation (SHG) are highly sought in today's technology. However, discovering novel materials with considerable SHG is challenging due to the time-consuming and…

Infrared and visible image fusion aims to extract complementary features to synthesize a single fused image. Many methods employ convolutional neural networks (CNNs) to extract local features due to its translation invariance and locality.…

Machine learning (ML) and deep learning (DL) techniques have gained significant attention as reduced order models (ROMs) to computationally expensive structural analysis methods, such as finite element analysis (FEA). Graph neural network…

Graph neural networks have shown significant success in the field of graph representation learning. Graph convolutions perform neighborhood aggregation and represent one of the most important graph operations. Nevertheless, one layer of…

Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…

The analogy to heat diffusion has enhanced our understanding of information flow in graphs and inspired the development of Graph Neural Networks (GNNs). However, most diffusion-based GNNs emulate passive heat diffusion, which still suffers…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

This work presents a novel graph neural network (GNN) architecture, the Feature-specific Interpretable Graph Neural Network (FIGNN), designed to enhance the interpretability of deep learning surrogate models defined on unstructured grids in…

Graph neural networks (GNNs) have become the standard learning architectures for graphs. GNNs have been applied to numerous domains ranging from quantum chemistry, recommender systems to knowledge graphs and natural language processing. A…

Implicit graph neural networks have gained popularity in recent years as they capture long-range dependencies while improving predictive performance in static graphs. Despite the tussle between performance degradation due to the…

Graph neural networks (GNNs) learn the representation of graph-structured data, and their expressiveness can be further enhanced by inferring node relations for propagation. Attention-based GNNs infer neighbor importance to manipulate the…

Learning from graph-structured data is an important task in machine learning and artificial intelligence, for which Graph Neural Networks (GNNs) have shown great promise. Motivated by recent advances in geometric representation learning, we…

Accurately predicting adsorption properties in nanoporous materials using Deep Learning models remains a challenging task. This challenge becomes even more pronounced when attempting to generalize to structures that were not part of the…

Graph Neural Networks (GNNs) have emerged as the predominant approach for learning over graph-structured data. However, most GNNs operate as black-box models and require post-hoc explanations, which may not suffice in high-stakes scenarios…

Drug discovery often relies on the successful prediction of protein-ligand binding affinity. Recent advances have shown great promise in applying graph neural networks (GNNs) for better affinity prediction by learning the representations of…