相关论文: Sparse hierarchical representation learning on mol…

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…

Recent years have witnessed the emergence and flourishing of hierarchical graph pooling neural networks (HGPNNs) which are effective graph representation learning approaches for graph level tasks such as graph classification. However,…

The problem of accelerating drug discovery relies heavily on automatic tools to optimize precursor molecules to afford them with better biochemical properties. Our work in this paper substantially extends prior state-of-the-art on…

Over the recent years, Graph Neural Networks have become increasingly popular in network analytic and beyond. With that, their architecture noticeable diverges from the classical multi-layered hierarchical organization of the traditional…

We propose a new method for learning word representations using hierarchical regularization in sparse coding inspired by the linguistic study of word meanings. We show an efficient learning algorithm based on stochastic proximal methods…

Recently, graph neural networks have been widely used for network embedding because of their prominent performance in pairwise relationship learning. In the real world, a more natural and common situation is the coexistence of pairwise…

We propose a hierarchical normalizing flow model for generating molecular graphs. The model produces new molecular structures from a single-node graph by recursively splitting every node into two. All operations are invertible and can be…

Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular…

Naturally, fine-grained recognition, e.g., vehicle identification or bird classification, has specific hierarchical labels, where fine categories are always harder to be classified than coarse categories. However, most of the recent deep…

Stochastic optimization algorithms update models with cheap per-iteration costs sequentially, which makes them amenable for large-scale data analysis. Such algorithms have been widely studied for structured sparse models where the sparsity…

Graph Neural Networks (GNNs) typically scale with the number of graph edges, making them well suited for sparse graphs but less efficient on dense graphs, such as point clouds or molecular interactions. A common remedy is to sparsify the…

Inspired by the recently remarkable successes of Sparse Representation (SR), Collaborative Representation (CR) and sparse graph, we present a novel hypergraph model named Regression-based Hypergraph (RH) which utilizes the regression models…

Following the success of convolution on non-Euclidean space, the corresponding pooling approaches have also been validated on various tasks regarding graphs. However, because of the fixed compression quota and stepwise pooling design, these…

Subgraph classification is an emerging field in graph representation learning where the task is to classify a group of nodes (i.e., a subgraph) within a graph. Subgraph classification has applications such as predicting the cellular…

Modern graph or network datasets often contain rich structure that goes beyond simple pairwise connections between nodes. This calls for complex representations that can capture, for instance, edges of different types as well as so-called…

Graph neural networks are currently leading the performance charts in learning-based molecule property prediction and classification. Computational chemistry has, therefore, become the a prominent testbed for generic graph neural networks,…

We present a novel and hierarchical approach for supervised classification of signals spanning over a fixed graph, reflecting shared properties of the dataset. To this end, we introduce a Convolutional Cluster Pooling layer exploiting a…

Graph representation learning based on graph neural networks (GNNs) can greatly improve the performance of downstream tasks, such as node and graph classification. However, the general GNN models do not aggregate node information in a…

Predicting drug side-effects before they occur is a key task in keeping the number of drug-related hospitalizations low and to improve drug discovery processes. Automatic predictors of side-effects generally are not able to process the…

Graph Neural Network (GNN) research has concentrated on improving convolutional layers, with little attention paid to developing graph pooling layers. Yet pooling layers can enable GNNs to reason over abstracted groups of nodes instead of…