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

Graph Neural Networks (GNNs) have emerged as powerful tools for supervised machine learning over graph-structured data, while sampling-based node representation learning is widely utilized in unsupervised learning. However, scalability…

Graph neural networks (GNNs) have attracted much attention due to their ability to leverage the intrinsic geometries of the underlying data. Although many different types of GNN models have been developed, with many benchmarking procedures…

Graph Neural Networks (GNNs) have attracted increasing attention in recent years and have achieved excellent performance in semi-supervised node classification tasks. The success of most GNNs relies on one fundamental assumption, i.e., the…

Recent advances in computational modelling of atomic systems, spanning molecules, proteins, and materials, represent them as geometric graphs with atoms embedded as nodes in 3D Euclidean space. In these graphs, the geometric attributes…

Benchmarking the capabilities and limitations of large language models (LLMs) in graph-related tasks is becoming an increasingly popular and crucial area of research. Recent studies have shown that LLMs exhibit a preliminary ability to…

Various machine learning models have been used to predict the properties of polycrystalline materials, but none of them directly consider the physical interactions among neighboring grains despite such microscopic interactions critically…

In the realm of personalization, integrating diverse information sources such as consumption signals and content-based representations is becoming increasingly critical to build state-of-the-art solutions. In this regard, two of the biggest…

Although data that can be naturally represented as graphs is widespread in real-world applications across diverse industries, popular graph ML benchmarks for node property prediction only cover a surprisingly narrow set of data domains, and…

Graphs are used widely to model complex systems, and detecting anomalies in a graph is an important task in the analysis of complex systems. Graph anomalies are patterns in a graph that do not conform to normal patterns expected of the…

Large Language Models (LLMs) stand at the forefront of a number of Natural Language Processing (NLP) tasks. Despite the widespread adoption of LLMs in NLP, much of their potential in broader fields remains largely unexplored, and…

Large language models (LLMs) have presented significant opportunities to enhance various machine learning applications, including graph neural networks (GNNs). By leveraging the vast open-world knowledge within LLMs, we can more effectively…

Graph neural networks (GNNs) have achieved tremendous success on multiple graph-based learning tasks by fusing network structure and node features. Modern GNN models are built upon iterative aggregation of neighbor's/proximity features by…

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.…

Identifying critical nodes and links in graphs is a crucial task. These nodes/links typically represent critical elements/communication links that play a key role in a system's performance. However, a majority of the methods available in…

Recent advances in neural algorithmic reasoning with graph neural networks (GNNs) are propped up by the notion of algorithmic alignment. Broadly, a neural network will be better at learning to execute a reasoning task (in terms of sample…

Graph Neural Networks (GNNs) have demonstrated effectiveness in various graph-based tasks. However, their inefficiency in training and inference presents challenges for scaling up to real-world and large-scale graph applications. To address…

Graph Neural Networks (GNNs) have made significant advances on several fundamental inference tasks. As a result, there is a surge of interest in using these models for making potentially important decisions in high-regret applications.…

Modern microelectronic devices are composed of interfaces between a large number of materials, many of which are in amorphous or polycrystalline phases. Modeling such non-crystalline materials using first-principles methods such as density…

Graph neural networks (GNNs) have emerged as a powerful tool for effectively mining and learning from graph-structured data, with applications spanning numerous domains. However, most research focuses on static graphs, neglecting the…

Graph neural networks (GNNs) have been demonstrated to be a powerful algorithmic model in broad application fields for their effectiveness in learning over graphs. To scale GNN training up for large-scale and ever-growing graphs, the most…