Related papers: A Roadmap for Applying Graph Neural Networks to Nu…

In recent years, various deep learning architectures have been proposed to solve complex challenges (e.g. spatial dependency, temporal dependency) in traffic domain, which have achieved satisfactory performance. These architectures are…

Graph Neural Networks (GNNs) have emerged as a powerful framework for modeling complex interconnected systems, hence making them particularly well-suited to address the growing challenges of next-generation Internet of Things (NG-IoT)…

Graph Neural Networks have emerged as an effective machine learning tool for multi-disciplinary tasks such as pharmaceutical molecule classification and chemical reaction prediction, because they can model non-euclidean relationships…

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 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.…

Graph neural network (GNN) is a promising approach to learning and predicting physical phenomena described in boundary value problems, such as partial differential equations (PDEs) with boundary conditions. However, existing models…

Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive…

Machine learning (ML) models have emerged as powerful tools for accelerating materials discovery and design by enabling accurate predictions of properties from compositional and structural data. These capabilities are vital for developing…

Buoyancy-driven heat transfer in closed cavities serves as a canonical testbed for thermal design High-fidelity CFD modelling yields accurate thermal field solutions, yet its reliance on expert-crafted physics models, fine meshes, and…

Incorporating inductive biases into ML models is an active area of ML research, especially when ML models are applied to data about the physical world. Equivariant Graph Neural Networks (GNNs) have recently become a popular method for…

Generative models generate vast numbers of hypothetical materials, necessitating fast, accurate models for property prediction. Graph Neural Networks (GNNs) excel in this domain but face challenges like high training costs, domain…

Graph-structured data consisting of objects (i.e., nodes) and relationships among objects (i.e., edges) are ubiquitous. Graph-level learning is a matter of studying a collection of graphs instead of a single graph. Traditional graph-level…

To accelerate the process of materials design, materials science has increasingly used data driven techniques to extract information from collected data. Specially, machine learning (ML) algorithms, which span the ML discipline, have…

Despite the omnipresence of tensors and tensor operations in modern deep learning, the use of tensor mathematics to formally design and describe neural networks is still under-explored within the deep learning community. To this end, we…

Graph neural networks (GNNs) emerged recently as a standard toolkit for learning from data on graphs. Current GNN designing works depend on immense human expertise to explore different message-passing mechanisms, and require manual…

Graph neural networks (GNNs) are a well-regarded tool for learned control of networked dynamical systems due to their ability to be deployed in a distributed manner. However, current distributed GNN architectures assume that all nodes in…

Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network (MEGNet) models for accurate property prediction in both…

Graph neural networks (GNNs) are a type of deep learning models that are trained on graphs and have been successfully applied in various domains. Despite the effectiveness of GNNs, it is still challenging for GNNs to efficiently scale to…

Graph neural networks (GNNs) are shown to be successful in modeling applications with graph structures. However, training an accurate GNN model requires a large collection of labeled data and expressive features, which might be inaccessible…

Graph Neural Networks (GNNs) have gained popularity in various learning tasks, with successful applications in fields like molecular biology, transportation systems, and electrical grids. These fields naturally use graph data, benefiting…