相关论文: Geometry-enhanced graph neural network for learnin…

We address the efficiency issue for the construction of a deep graph neural network (GNN). The approach exploits the idea of representing each input graph as a fixed point of a dynamical system (implemented through a recurrent neural…

The characterization of dynamical processes in living systems provides important clues for their mechanistic interpretation and link to biological functions. Thanks to recent advances in microscopy techniques, it is now possible to…

This paper introduces Graph Convolutional Recurrent Network (GCRN), a deep learning model able to predict structured sequences of data. Precisely, GCRN is a generalization of classical recurrent neural networks (RNN) to data structured by…

Heterogeneous molecular entities and their interactions, commonly depicted as a network, are crucial for advancing our systems-level understanding of biology. With recent advancements in high-throughput data generation and a significant…

Graph Neural Networks (GNNs) often struggle in preserving high-frequency components of nodal signals when dealing with directed graphs. Such components are crucial for modeling flow dynamics, without which a traditional GNN tends to treat a…

Graph Neural Networks (GNNs) set the state-of-the-art in representation learning for graph-structured data. They are used in many domains, from online social networks to complex molecules. Most GNNs leverage the message-passing paradigm and…

Molecular dynamics simulations can generate atomically detailed trajectories of complex systems, but analyzing these dynamics can be challenging when systems lack well-established quantitative descriptors (features). Graph neural networks…

Graph convolutional networks (GCNs) have shown promising results in processing graph data by extracting structure-aware features. This gave rise to extensive work in geometric deep learning, focusing on designing network architectures that…

Graph neural networks (GNNs) are powerful machine learning models for various graph learning tasks. Recently, the limitations of the expressive power of various GNN models have been revealed. For example, GNNs cannot distinguish some…

Graph Neural Networks (GNNs) have demonstrated strong representation learning capabilities for graph-based tasks. Recent advances on GNNs leverage geometric properties, such as curvature, to enhance its representation capabilities by…

Graph Neural Networks (GNNs) have paved the way for being a cornerstone in graph-related learning tasks. Yet, the ability of GNNs to capture structural interactions within graphs remains under-explored. In this work, we address this gap by…

Graph Neural Networks (GNNs) have shown success in learning from graph structured data containing node/edge feature information, with application to social networks, recommendation, fraud detection and knowledge graph reasoning. In this…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Many scientific problems require to process data in the form of geometric graphs. Unlike generic graph data, geometric graphs exhibit symmetries of translations, rotations, and/or reflections. Researchers have leveraged such inductive bias…

In recent years, there has been an increasing interest in the use of graph neural networks (GNNs) for analyzing dynamic graphs, which are graphs that evolve over time. However, there is still a lack of understanding of how different…

Graph Neural Networks (GNNs) have recently become increasingly popular due to their ability to learn complex systems of relations or interactions arising in a broad spectrum of problems ranging from biology and particle physics to social…

For learning graph representations, not all detailed structures within a graph are relevant to the given graph tasks. Task-relevant structures can be $localized$ or $sparse$ which are only involved in subgraphs or characterized by the…

Machine learning (ML) based materials discovery has emerged as one of the most promising approaches for breakthroughs in materials science. While heuristic knowledge based descriptors have been combined with ML algorithms to achieve good…

The present paradigm in design and modelling of lattice architected mechanical metamaterials is mostly limited to traditional numerical methods like finite element analysis. Recently, the use of machine learning and artificial intelligence…

The robustness of synchronization is typically characterized by scalar, per-node stability indices whose dependence on topology is studied via network science or graph neural networks (GNNs). We propose a novel upstream task, learning…