Related papers: Using Graph Neural Networks for Mass Spectrometry …

Graph neural networks (GNNs) have received great attention due to their success in various graph-related learning tasks. Several GNN frameworks have then been developed for fast and easy implementation of GNN models. Despite their…

Graph Neural Networks (GNNs) are a framework for graph representation learning, where a model learns to generate low dimensional node embeddings that encapsulate structural and feature-related information. GNNs are usually trained in an…

Graph Neural Networks (GNNs) aim to extend deep learning techniques to graph data and have achieved significant progress in graph analysis tasks (e.g., node classification) in recent years. However, similar to other deep neural networks…

Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics systems, learning molecular fingerprints, predicting protein interface, and classifying diseases demand a model…

Graph Neural Networks (GNNs), neural network architectures targeted to learning representations of graphs, have become a popular learning model for prediction tasks on nodes, graphs and configurations of points, with wide success in…

Graph mining is an important area in data mining and machine learning that involves extracting valuable information from graph-structured data. In recent years, significant progress has been made in this field through the development of…

Enhancing accurate molecular property prediction relies on effective and proficient representation learning. It is crucial to incorporate diverse molecular relationships characterized by multi-similarity (self-similarity and relative…

Feature-based image matching has extensive applications in computer vision. Keypoints detected in images can be naturally represented as graph structures, and Graph Neural Networks (GNNs) have been shown to outperform traditional deep…

There are vast number of configurable parameters in a Radio Access Telecom Network. A significant amount of these parameters is configured by Radio Node or cell based on their deployment setting. Traditional methods rely on domain knowledge…

Objective: In modern healthcare, accurately predicting diseases is a crucial matter. This study introduces a novel approach using graph neural networks (GNNs) and a Graph Transformer (GT) to predict the incidence of heart failure (HF) on a…

Predicting interspecies interactions is a key challenge in microbial ecology, as these interactions are critical to determining the structure and activity of microbial communities. In this work, we used data on monoculture growth…

Graph Neural Networks (GNNs) have excelled in predicting graph properties in various applications ranging from identifying trends in social networks to drug discovery and malware detection. With the abundance of new architectures and…

We explore the use of graph neural networks (GNNs) to model spatial processes in which there is no a priori graphical structure. Similar to finite element analysis, we assign nodes of a GNN to spatial locations and use a computational…

The ability to compute similarity scores between graphs based on metrics such as Graph Edit Distance (GED) is important in many real-world applications. Computing exact GED values is typically an NP-hard problem and traditional algorithms…

In the evolving field of psychopathology, the accurate assessment and forecasting of data derived from Ecological Momentary Assessment (EMA) is crucial. EMA offers contextually-rich psychopathological measurements over time, that…

Graph neural networks (GNNs) have demonstrated a significant boost in prediction performance on graph data. At the same time, the predictions made by these models are often hard to interpret. In that regard, many efforts have been made to…

Numerical modeling of polycrystal plasticity is computationally intensive. We employ Graph Neural Networks (GNN) to predict stresses on complex geometries for polycrystal plasticity from Finite Element Method (FEM) simulations. We present a…

Motivation: A major challenge in metabolomics is annotation: assigning molecular structures to mass spectral fragmentation patterns. Despite recent advances in molecule-to-spectra and in spectra-to-molecular fingerprint prediction (FP),…

Graph neural networks (GNNs) are emerging for machine learning research on graph-structured data. GNNs achieve state-of-the-art performance on many tasks, but they face scalability challenges when it comes to real-world applications that…

In recent years, there has been a growing interest in mapping data from different domains to graph structures. Among others, neural network models such as the multi-layer perceptron (MLP) can be modeled as graphs. In fact, MLPs can be…