相关论文: Scalable deeper graph neural networks for high-per…

Graph representation learning has attracted much attention in supporting high quality candidate search at scale. Despite its effectiveness in learning embedding vectors for objects in the user-item interaction network, the computational…

Explainable Graph Neural Networks (GNNs) have been developed and applied to drug-protein binding prediction to identify the key chemical structures in a drug that have active interactions with the target proteins. However, the key…

Advances in machine learning have led to graph neural network-based methods for drug discovery, yielding promising results in molecular design, chemical synthesis planning, and molecular property prediction. However, current graph neural…

This paper investigates efficient deep neural networks (DNNs) to replace dense unstructured weight matrices with structured ones that possess desired properties. The challenge arises because the optimal weight matrix structure in popular…

Machine Learning models have emerged as a powerful tool for fast and accurate prediction of different crystalline properties. Exiting state-of-the-art models rely on a single modality of crystal data i.e. crystal graph structure, where they…

Graph classification is an important area in both modern research and industry. Multiple applications, especially in chemistry and novel drug discovery, encourage rapid development of machine learning models in this area. To keep up with…

Machine learning (ML) models utilizing structure-based features provide an efficient means for accurate property predictions across diverse chemical spaces. However, obtaining equilibrium crystal structures typically requires expensive…

In real-world material research, machine learning (ML) models are usually expected to predict and discover novel exceptional materials that deviate from the known materials. It is thus a pressing question to provide an objective evaluation…

Graph Neural Networks have emerged as a useful tool to learn on the data by applying additional constraints based on the graph structure. These graphs are often created with assumed intrinsic relations between the entities. In recent years,…

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such…

Graph neural networks (GNNs) are typically applied to static graphs that are assumed to be known upfront. This static input structure is often informed purely by insight of the machine learning practitioner, and might not be optimal for the…

Over the past few years, a significant progress has been made in deep convolutional neural networks (CNNs)-based image recognition. This is mainly due to the strong ability of such networks in mining discriminative object pose and parts…

Graph Neural Networks (GNNs) have established themselves as the state-of-the-art models for many machine learning applications such as the analysis of social networks, protein interactions and molecules. Several among these datasets contain…

Graph neural networks (GNNs) are designed to process data associated with graphs. They are finding an increasing range of applications; however, as with other modern machine learning techniques, their theoretical understanding is limited.…

Graph Neural Networks (GNNs) with numerical node features and graph structure as inputs have demonstrated superior performance on various supervised learning tasks with graph data. However the numerical node features utilized by GNNs are…

New technology for energy storage is necessary for the large-scale adoption of renewable energy sources like wind and solar. The ability to discover suitable catalysts is crucial for making energy storage more cost-effective and scalable.…

Graph Neural Networks (GNNs) have demonstrated significant achievements in processing graph data, yet scalability remains a substantial challenge. To address this, numerous graph coarsening methods have been developed. However, most…

We develop and test new machine learning strategies for accelerating molecular crystal structure ranking and crystal property prediction using tools from geometric deep learning on molecular graphs. Leveraging developments in graph-based…

Machine learning (ML) models have been widely successful in the prediction of material properties. However, large labeled datasets required for training accurate ML models are elusive and computationally expensive to generate. Recent…

Deep learning has recently emerged as a disruptive technology to solve challenging radio resource management problems in wireless networks. However, the neural network architectures adopted by existing works suffer from poor scalability,…