相关论文: Sparse hierarchical representation learning on mol…

Obtaining sparse, interpretable representations of observable data is crucial in many machine learning and signal processing tasks. For data representing flows along the edges of a graph, an intuitively interpretable way to obtain such…

Graphs as a type of data structure have recently attracted significant attention. Representation learning of geometric graphs has achieved great success in many fields including molecular, social, and financial networks. It is natural to…

Molecular representation learning has shown great success in advancing AI-based drug discovery. The core of many recent works is based on the fact that the 3D geometric structure of molecules provides essential information about their…

This paper describes a hierarchical learning strategy for generating sparse representations of multivariate datasets. The hierarchy arises from approximation spaces considered at successively finer scales. A detailed analysis of stability,…

Graphs with heterophily, where adjacent nodes carry different labels, are prevalent in real-world applications, from social networks to molecular interactions. However, existing spectral Graph Neural Network (GNN) approaches tailored for…

We present HARP, a novel method for learning low dimensional embeddings of a graph's nodes which preserves higher-order structural features. Our proposed method achieves this by compressing the input graph prior to embedding it, effectively…

The sparse grid combination technique provides a framework to solve high dimensional numerical problems with standard solvers. Hierarchization is preprocessing step facilitating the communication needed for the combination technique. The…

Do higher-order network structures aid graph semi-supervised learning? Given a graph and a few labeled vertices, labeling the remaining vertices is a high-impact problem with applications in several tasks, such as recommender systems, fraud…

Graph-level representations are crucial tools for characterising structural differences between graphs. However, comparing graphs with different cardinalities, even when sampled from the same underlying distribution, remains challenging.…

Many modern deep-learning techniques do not work without enormous datasets. At the same time, several fields demand methods working in scarcity of data. This problem is even more complex when the samples have varying structures, as in the…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Self-supervised heterogeneous graph learning (SHGL) has shown promising potential in diverse scenarios. However, while existing SHGL methods share a similar essential with clustering approaches, they encounter two significant limitations:…

This paper introduces SpaPool, a novel pooling method that combines the strengths of both dense and sparse techniques for a graph neural network. SpaPool groups vertices into an adaptive number of clusters, leveraging the benefits of both…

Contrastive learning has emerged as a powerful tool for graph representation learning. However, most contrastive learning methods learn features of graphs with fixed coarse-grained scale, which might underestimate either local or global…

Heterogeneous graphs, whose nodes and edges can belong to different types and feature spaces, arise in many real-world domains, including biology, recommendation, social networks, and computer systems. Existing heterogeneous graph neural…

To incorporate spatial (neighborhood) and bidirectional hierarchical relationships as well as features and priors of the samples into their classification, we formulated the classification problem on three variants of multiresolution…

We propose a novel algorithm for unsupervised graph representation learning with attributed graphs. It combines three advantages addressing some current limitations of the literature: i) The model is inductive: it can embed new graphs…

A graph theoretic approach is proposed for object shape representation in a hierarchical compositional architecture called Compositional Hierarchy of Parts (CHOP). In the proposed approach, vocabulary learning is performed using a hybrid…

Tackling molecular optimization problems using conventional computational methods is challenging, because the determination of the optimized configuration is known to be an NP-hard problem. Recently, there has been increasing interest in…

In convolutional neural network-based character recognition, pooling layers play an important role in dimensionality reduction and deformation compensation. However, their kernel shapes and pooling operations are empirically predetermined;…