Related papers: Molecular Hypergraph Neural Networks
Graphs are widely used to encapsulate a variety of data formats, but real-world networks often involve complex node relations beyond only being pairwise. While hypergraphs and hierarchical graphs have been developed and employed to account…
Graph Convolutional Neural Networks (GCNNs) are generalizations of CNNs to graph-structured data, in which convolution is guided by the graph topology. In many cases where graphs are unavailable, existing methods manually construct graphs…
We revisit the effectiveness of topological descriptors for molecular graph classification and design a simple, yet strong baseline. We demonstrate that a simple approach to feature engineering - employing histogram aggregation of edge…
Hypergraph, an expressive structure with flexibility to model the higher-order correlations among entities, has recently attracted increasing attention from various research domains. Despite the success of Graph Neural Networks (GNNs) for…
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…
Many real-world data can be represented as heterogeneous graphs with different types of nodes and connections. Heterogeneous graph neural network model aims to embed nodes or subgraphs into low-dimensional vector space for various…
This paper presents the first use of graph neural networks (GNNs) for higher-order proof search and demonstrates that GNNs can improve upon state-of-the-art results in this domain. Interactive, higher-order theorem provers allow for the…
Graph neural networks (GNNs) have been applied to a large variety of applications in materials science and chemistry. Here, we recapitulate the graph construction for crystalline (periodic) materials and investigate its impact on the GNNs…
Graph hypernetworks (GHNs), constructed by combining graph neural networks (GNNs) with hypernetworks (HNs), leverage relational data across various domains such as neural architecture search, molecular property prediction and federated…
Predicting interactions between structured entities lies at the core of numerous tasks such as drug regimen and new material design. In recent years, graph neural networks have become attractive. They represent structured entities as graphs…
Graph Neural Networks (GNNs) are a promising deep learning approach for circumventing many real-world problems on graph-structured data. However, these models usually have at least one of four fundamental limitations: over-smoothing,…
Graph generation poses a significant challenge as it involves predicting a complete graph with multiple nodes and edges based on simply a given label. This task also carries fundamental importance to numerous real-world applications,…
The graph structure is a commonly used data storage mode, and it turns out that the low-dimensional embedded representation of nodes in the graph is extremely useful in various typical tasks, such as node classification, link prediction ,…
We present graph partition neural networks (GPNN), an extension of graph neural networks (GNNs) able to handle extremely large graphs. GPNNs alternate between locally propagating information between nodes in small subgraphs and globally…
Ordered binary decision diagrams (OBDDs) are an efficient data structure for representing and manipulating Boolean formulas. With respect to different variable orders, the OBDDs' sizes may vary from linear to exponential in the number of…
In recent years, graph neural networks (GNNs) have emerged as a powerful neural architecture to learn vector representations of nodes and graphs in a supervised, end-to-end fashion. Up to now, GNNs have only been evaluated empirically --…
Molecular Machine Learning (ML) bears promise for efficient molecule property prediction and drug discovery. However, labeled molecule data can be expensive and time-consuming to acquire. Due to the limited labeled data, it is a great…
Graphs serve as fundamental descriptors for systems composed of interacting elements, capturing a wide array of data types, from molecular interactions to social networks and knowledge graphs. In this paper, we present an exhaustive review…
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…
Functional magnetic resonance imaging (fMRI) reveals complex brain functional networks with hierarchical topologies crucial for cognitive processing. Standard Euclidean Graph Neural Networks (GNNs) often struggle to represent these…