相关论文: Scaling Laws of Graph Neural Networks for Atomisti…

Graph convolutional neural networks (GCNNs) have become a machine learning workhorse for screening the chemical space of crystalline materials in fields such as catalysis and energy storage, by predicting properties from structures.…

Large Language Models (LLMs) have demonstrated strong capabilities in various natural language processing tasks; however, their application to graph-related problems remains limited, primarily due to scalability constraints and the absence…

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 attracted considerable attention and have emerged as a new promising paradigm to process graph-structured data. GNNs are usually stacked to multiple layers and the node representations in each layer are…

Mechanics-related problems often present unique challenges in achieving accurate geometric and physical representations, particularly for non-uniform structures. Graph neural networks (GNNs) have emerged as a promising tool to tackle these…

Graph neural networks (GNNs) have been applied to a large variety of applications in materials science and chemistry. Here, we recapitulate the graph construction for crystalline (periodic) materials and investigate its impact on the GNNs…

Graph neural networks (GNNs) are popular to use for classifying structured data in the context of machine learning. But surprisingly, they are rarely applied to regression problems. In this work, we adopt GNN for a classic but challenging…

In real-world scientific discovery, human beings always make use of the accumulated prior knowledge with imagination pick select one or a few most promising hypotheses from large and noisy data analysis results. In this study, we introduce…

Predicting the properties of a molecule from its structure is a challenging task. Recently, deep learning methods have improved the state of the art for this task because of their ability to learn useful features from the given data. By…

Machine learning (ML) methods have gained increasing popularity in exploring and developing new materials. More specifically, graph neural network (GNN) has been applied in predicting material properties. In this work, we develop a novel…

Graph Neural Networks (GNNs) are an emerging research field. This specialized Deep Neural Network (DNN) architecture is capable of processing graph structured data and bridges the gap between graph processing and Deep Learning (DL). As…

Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the graph representation of molecular structures. Training an accurate and comprehensive GCNN…

Graph Neural Networks (GNNs) have gained traction in the complex domain of drug discovery because of their ability to process graph-structured data such as drug molecule models. This approach has resulted in a myriad of methods and models…

Graph neural networks (GNNs) have been used extensively for addressing problems in drug design and discovery. Both ligand and target molecules are represented as graphs with node and edge features encoding information about atomic elements…

Foundation Models (FMs) serve as a general class for the development of artificial intelligence systems, offering broad potential for generalization across a spectrum of downstream tasks. Despite extensive research into self-supervised…

Developing scalable solutions for training Graph Neural Networks (GNNs) for link prediction tasks is challenging due to the high data dependencies which entail high computational cost and huge memory footprint. We propose a new method for…

Large Language Models (LLMs) have advanced Graph Neural Networks (GNNs) by enriching node representations with semantic features, giving rise to LLM-enhanced GNNs that achieve notable performance gains. However, the robustness of these…

Recommender systems (RS) serve as a fundamental tool for navigating the vast expanse of online information, with deep learning advancements playing an increasingly important role in improving ranking accuracy. Among these, graph neural…

Graph neural networks (GNNs) have emerged as powerful tools for learning protein structures by capturing spatial relationships at the residue level. However, existing GNN-based methods often face challenges in learning multiscale…

Graphs are pervasive in the real-world, such as social network analysis, bioinformatics, and knowledge graphs. Graph neural networks (GNNs) have great ability in node classification, a fundamental task on graphs. Unfortunately, conventional…