相关论文: Optimized Crystallographic Graph Generation for Ma…

One of the greatest challenges facing our society is the discovery of new innovative crystal materials with specific properties. Recently, the problem of generating crystal materials has received increasing attention, however, it remains…

Recent years have witnessed an upsurge in research interests and applications of machine learning on graphs. However, manually designing the optimal machine learning algorithms for different graph datasets and tasks is inflexible,…

As graph analytics often involves compute-intensive operations, GPUs have been extensively used to accelerate the processing. However, in many applications such as social networks, cyber security, and fraud detection, their representative…

Graph diffusion models have recently been proposed to synthesize entire graphs, such as molecule graphs. Although existing methods have shown great performance in generating entire graphs for graph-level learning tasks, no graph diffusion…

This work presents the use of graph learning for the prediction of multi-step experimental outcomes for applications across experimental research, including material science, chemistry, and biology. The viability of geometric learning for…

There has been a recent surge of interest in using machine learning to approximate density functional theory (DFT) in materials science. However, many of the most performant models are evaluated on large databases of computed properties of,…

The simulation of discrete karst networks presents a significant challenge due to the complexity of the physicochemical processes occurring within various geological and hydrogeological contexts over extended periods. This complex interplay…

Memory-based Temporal Graph Neural Networks are powerful tools in dynamic graph representation learning and have demonstrated superior performance in many real-world applications. However, their node memory favors smaller batch sizes to…

In the past decades, many graph drawing techniques have been proposed for generating aesthetically pleasing graph layouts. However, it remains a challenging task since different layout methods tend to highlight different characteristics of…

Hierarchical structure and repetition are prevalent in graphs originating from nature or engineering. These patterns can be represented by a class of parametric-structure graphs, which are defined by templates that generate structure by way…

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 classification is essential for understanding complex biological systems, where molecular structures and interactions are naturally represented as graphs. Traditional graph neural networks (GNNs) perform well on static tasks but…

We present GraphMoE, a novel neural network-based approach to learning generative models for random graphs. The neural network is trained to match the distribution of a class of random graphs by way of a moment estimator. The features used…

Graph-structured data is ubiquitous in the real world, and Graph Neural Networks (GNNs) have become increasingly popular in various fields due to their ability to process such irregular data directly. However, as data scale, GNNs become…

Graph Neural Networks (GNNs) are a powerful representational tool for solving problems on graph-structured inputs. In almost all cases so far, however, they have been applied to directly recovering a final solution from raw inputs, without…

Supervised learning with deep models has tremendous potential for applications in materials science. Recently, graph neural networks have been used in this context, drawing direct inspiration from models for molecules. However, materials…

Scene Graph Generation has gained much attention in computer vision research with the growing demand in image understanding projects like visual question answering, image captioning, self-driving cars, crowd behavior analysis, activity…

Graph generation is a critical task in numerous domains, including molecular design and social network analysis, due to its ability to model complex relationships and structured data. While most modern graph generative models utilize…

Graph generative modelling has become an essential task due to the wide range of applications in chemistry, biology, social networks, and knowledge representation. In this work, we propose a novel framework for generating graphs by adapting…

Graph Neural Networks (GNNs) have shown great superiority on non-Euclidean graph data, achieving ground-breaking performance on various graph-related tasks. As a practical solution to train GNN on large graphs with billions of nodes and…