相关论文: DGL-LifeSci: An Open-Source Toolkit for Deep Learn…

GraphNeuralNetworks.jl is an open-source framework for deep learning on graphs, written in the Julia programming language. It supports multiple GPU backends, generic sparse or dense graph representations, and offers convenient interfaces…

Large Language Models (LLMs) have emerged as a popular choice in vulnerability detection studies given their foundational capabilities, open source availability, and variety of models, but have limited scalability due to extensive compute…

Graph Neural Networks have recently become a prevailing paradigm for various high-impact graph analytical problems. Existing efforts can be mainly categorized as spectral-based and spatial-based methods. The major challenge for the former…

Graph Neural Networks (GNNs) are popular deep learning models designed to process graph-structured data through recursive neighborhood aggregations in the message passing process. When applied to semi-supervised node classification, the…

Dynamic Graph Neural Network (DGNN) has shown a strong capability of learning dynamic graphs by exploiting both spatial and temporal features. Although DGNN has recently received considerable attention by AI community and various DGNN…

Graph Neural Networks (GNNs) have shown remarkable effectiveness in capturing abundant information in graph-structured data. However, the black-box nature of GNNs hinders users from understanding and trusting the models, thus leading to…

We present the Open MatSci ML Toolkit: a flexible, self-contained, and scalable Python-based framework to apply deep learning models and methods on scientific data with a specific focus on materials science and the OpenCatalyst Dataset. Our…

The integration of multi-omic data is pivotal for understanding complex diseases, but its high dimensionality and noise present significant challenges. Graph Neural Networks (GNNs) offer a robust framework for analyzing large-scale…

Neural Networks (GNNs) have revolutionized the molecular discovery to understand patterns and identify unknown features that can aid in predicting biophysical properties and protein-ligand interactions. However, current models typically…

This study presents a deep learning approach to predicting structural and electronic properties of materials using Graph Neural Networks (GNNs). Leveraging data from the Materials Project database, we construct graph representations of…

Predicting drug-gene associations is crucial for drug development and disease treatment. While graph neural networks (GNN) have shown effectiveness in this task, they face challenges with data sparsity and efficient contrastive learning…

Graph neural networks (GNN) are powerful models for many graph-structured tasks. Existing models often assume that the complete structure of the graph is available during training. In practice, however, graph-structured data is usually…

Multi-omics data offer unprecedented insights into complex biological systems, yet their high dimensionality, sparsity, and intricate interactions pose significant analytical challenges. Network-based approaches have advanced multi-omics…

Graph Neural Network (GNN) is an emerging technique for graph-based learning tasks such as node classification. In this work, we reveal the vulnerability of GNN to the imbalance of node labels. Traditional solutions for imbalanced…

Graph neural networks (GNNs) are powerful deep learning models for graph-structured data, demonstrating remarkable success across diverse domains. Recently, the database (DB) community has increasingly recognized the potentiality of GNNs,…

Graph Neural Networks (GNNs) have evolved to understand graph structures through recursive exchanges and aggregations among nodes. To enhance robustness, self-supervised learning (SSL) has become a vital tool for data augmentation.…

Graph Neural Networks (GNNs) have shown success in learning from graph structured data containing node/edge feature information, with application to social networks, recommendation, fraud detection and knowledge graph reasoning. In this…

The process of screening molecules for desirable properties is a key step in several applications, ranging from drug discovery to material design. During the process of drug discovery specifically, protein-ligand docking, or chemical…

Recent years have witnessed the significant success of applying graph neural networks (GNNs) in learning effective node representations for classification. However, current GNNs are mostly built under the balanced data-splitting, which is…

Graph Neural Networks (GNNs) have recently become increasingly popular due to their ability to learn complex systems of relations or interactions arising in a broad spectrum of problems ranging from biology and particle physics to social…