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Deep learning is an important method for molecular design and exhibits considerable ability to predict molecular properties, including physicochemical, bioactive, and ADME/T (absorption, distribution, metabolism, excretion, and toxicity)…
The k-nearest neighbors (kNN) algorithm is a cornerstone of non-parametric classification in artificial intelligence, yet its deployment in large-scale applications is persistently constrained by the computational trade-off between…
Graph neural networks (GNNs) are shown to be successful in modeling applications with graph structures. However, training an accurate GNN model requires a large collection of labeled data and expressive features, which might be inaccessible…
Deep neural networks (DNNs) have shown incredible promise in learning fixed-length representations from fingerprints. Since the representation learning is often focused on capturing specific prior knowledge (e.g., minutiae), there is no…
Capturing long-range dependencies in feature representations is crucial for many visual recognition tasks. Despite recent successes of deep convolutional networks, it remains challenging to model non-local context relations between visual…
Graphs are a ubiquitous data structure to model processes and relations in a wide range of domains. Examples include control-flow graphs in programs and semantic scene graphs in images. Identifying subgraph patterns in graphs is an…
This paper studies semi-supervised graph classification, which is an important problem with various applications in social network analysis and bioinformatics. This problem is typically solved by using graph neural networks (GNNs), which…
The rapid expansion of genomic sequence data calls for new methods to achieve robust sequence representations. Existing techniques often neglect intricate structural details, emphasizing mainly contextual information. To address this, we…
Graph Neural Networks (GNNs) have achieved great success in processing graph data by extracting and propagating structure-aware features. Existing GNN research designs various propagation schemes to guide the aggregation of neighbor…
We consider graph representation learning in a self-supervised manner. Graph neural networks (GNNs) use neighborhood aggregation as a core component that results in feature smoothing among nodes in proximity. While successful in various…
Fraud detection problems are usually formulated as a machine learning problem on a graph. Recently, Graph Neural Networks (GNNs) have shown solid performance on fraud detection. The successes of most previous methods heavily rely on rich…
A wide range of models have been proposed for Graph Generative Models, necessitating effective methods to evaluate their quality. So far, most techniques use either traditional metrics based on subgraph counting, or the representations of…
As powerful tools for representation learning on graphs, graph neural networks (GNNs) have facilitated various applications from drug discovery to recommender systems. Nevertheless, the effectiveness of GNNs is immensely challenged by…
With the rapid advancement of vision generation models, the potential security risks stemming from synthetic visual content have garnered increasing attention, posing significant challenges for AI-generated image detection. Existing methods…
With the continuous popularity of deep learning and representation learning, fast vector search becomes a vital task in various ranking/retrieval based applications, say recommendation, ads ranking and question answering. Neural network…
Graph Neural Networks (GNNs) have achieved promising results for semi-supervised learning tasks on graphs such as node classification. Despite the great success of GNNs, many real-world graphs are often sparsely and noisily labeled, which…
Graph Neural Networks (GNNs) have emerged as a prominent research topic in the field of machine learning. Existing GNN models are commonly categorized into two types: spectral GNNs, which are designed based on polynomial graph filters, and…
Graph Neural Networks have recently become a prevailing paradigm for various high-impact graph analytical problems. Existing efforts can be mainly categorized as spectral-based and spatial-based methods. The major challenge for the former…
We propose AGS-GNN, a novel attribute-guided sampling algorithm for Graph Neural Networks (GNNs) that exploits node features and connectivity structure of a graph while simultaneously adapting for both homophily and heterophily in graphs.…
The task of graph node classification is often approached by utilizing a local Graph Neural Network (GNN), that learns only local information from the node input features and their adjacency. In this paper, we propose to improve the…