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The interpretability of deep learning models has raised extended attention these years. It will be beneficial if we can learn an interpretable structure from deep learning models. In this paper, we focus on Recurrent Neural Networks~(RNNs)…

In this paper, we develop SE3Set, an SE(3) equivariant hypergraph neural network architecture tailored for advanced molecular representation learning. Hypergraphs are not merely an extension of traditional graphs; they are pivotal for…

Cross-subject motor-imagery decoding remains a major challenge in EEG-based brain-computer interfaces. To mitigate strong inter-subject variability, recent work has emphasized manifold-based approaches operating on covariance…

Equivariant Graph Neural Networks (GNNs) that incorporate E(3) symmetry have achieved significant success in various scientific applications. As one of the most successful models, EGNN leverages a simple scalarization technique to perform…

Learning-based methods have become increasingly popular for solving vehicle routing problems due to their near-optimal performance and fast inference speed. Among them, the combination of deep reinforcement learning and graph representation…

Neural forecasting of spatiotemporal time series drives both research and industrial innovation in several relevant application domains. Graph neural networks (GNNs) are often the core component of the forecasting architecture. However, in…

Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of…

Graph representation learning models aim to represent the graph structure and its features into low-dimensional vectors in a latent space, which can benefit various downstream tasks, such as node classification and link prediction. Due to…

Graph neural networks (GNNs) have received tremendous attention due to their power in learning effective representations for graphs. Most GNNs follow a message-passing scheme where the node representations are updated by aggregating and…

Diffusion has shown great success in improving accuracy of unsupervised image retrieval systems by utilizing high-order structures of image manifold. However, existing diffusion methods suffer from three major limitations: 1) they usually…

Modeling molecular potential energy surface is of pivotal importance in science. Graph Neural Networks have shown great success in this field. However, their message passing schemes need special designs to capture geometric information and…

Deep learning architectures suffer from depth-related performance degradation, limiting the effective depth of neural networks. Approaches like ResNet are able to mitigate this, but they do not completely eliminate the problem. We introduce…

The rapid growth of data size and accessibility in recent years has instigated a shift of philosophy in algorithm design for artificial intelligence. Instead of engineering algorithms by hand, the ability to learn composable systems…

We present a novel graph Transformer generative adversarial network (GTGAN) to learn effective graph node relations in an end-to-end fashion for challenging graph-constrained architectural layout generation tasks. The proposed…

Graph clustering, aiming to partition nodes of a graph into various groups via an unsupervised approach, is an attractive topic in recent years. To improve the representative ability, several graph auto-encoder (GAE) models, which are based…

With the substantial performance of neural networks in sensitive fields increases the need for interpretable deep learning models. Major challenge is to uncover the multiscale and distributed representation hidden inside the basket mappings…

Graph Transformers (GTs) have made remarkable achievements in graph-level tasks. However, most existing works regard graph structures as a form of guidance or bias for enhancing node representations, which focuses on node-central…

Graph Neural Networks (GNNs) have become essential tools for graph representation learning in various domains, such as social media and healthcare. However, they often suffer from fairness issues due to inherent biases in node attributes…

Advancing research in the emerging field of deep graph learning requires new tools to support tensor computation over graphs. In this paper, we present the design principles and implementation of Deep Graph Library (DGL). DGL distills the…

With the rise of IoT-based botnet attacks, researchers have explored various learning models for detection, including traditional machine learning, deep learning, and hybrid approaches. A key advancement involves deploying attention…