相关论文: Graph kernels based on tree patterns for molecules

We propose a graph spectrum-based Gaussian process for prediction of signals defined on nodes of the graph. The model is designed to capture various graph signal structures through a highly adaptive kernel that incorporates a flexible…

New applications of data mining, such as in biology, bioinformatics, or sociology, are faced with large datasetsstructured as graphs. We introduce a novel class of tree-shapedpatterns called tree queries, and present algorithms for…

This work addresses the intrinsic relationship between trees and networks (i.e. graphs). A complete (invertible) mapping is presented which allows trees to be mapped into weighted graphs and then backmapped into the original tree without…

In this work, we consider an extension of graphical models to random graphs, trees, and other objects. To do this, many fundamental concepts for multivariate random variables (e.g., marginal variables, Gibbs distribution, Markov properties)…

Graph mining applications analyze the structural properties of large graphs, and they do so by finding subgraph isomorphisms, which makes them computationally intensive. Existing graph mining techniques including both custom graph mining…

Kernel methods are considered an effective technique for on-line learning. Many approaches have been developed for compactly representing the dual solution of a kernel method when the problem imposes memory constraints. However, in…

The classical development of neural networks has been primarily for mappings between a finite-dimensional Euclidean space and a set of classes, or between two finite-dimensional Euclidean spaces. The purpose of this work is to generalize…

Graph kernels based on the $1$-dimensional Weisfeiler-Leman algorithm and corresponding neural architectures recently emerged as powerful tools for (supervised) learning with graphs. However, due to the purely local nature of the…

Graph neural networks are widely used to learn global representations of graphs, which are then used for regression or classification tasks. Typically, the graphs in such data sets are connected, i.e. each training sample consists of a…

Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of…

Graph neural networks (GNNs) are a class of deep models that operate on data with arbitrary topology represented as graphs. We introduce an efficient memory layer for GNNs that can jointly learn node representations and coarsen the graph.…

Shape-based regularization has proven to be a useful method for delineating objects within noisy images where one has prior knowledge of the shape of the targeted object. When a collection of possible shapes is available, the specification…

Graphs may be used to represent many different problem domains -- a concrete example is that of detecting communities in social networks, which are represented as graphs. With big data and more sophisticated applications becoming widespread…

We investigate a recently proposed family of positive-definite kernels that mimic the computation in large neural networks. We examine the properties of these kernels using tools from differential geometry; specifically, we analyze the…

We develop new methods based on graph motifs for graph clustering, allowing more efficient detection of communities within networks. We focus on triangles within graphs, but our techniques extend to other clique motifs as well. Our…

The lack of anisotropic kernels in graph neural networks (GNNs) strongly limits their expressiveness, contributing to well-known issues such as over-smoothing. To overcome this limitation, we propose the first globally consistent…

We present a new graph compressor that works by recursively detecting repeated substructures and representing them through grammar rules. We show that for a large number of graphs the compressor obtains smaller representations than other…

We propose a method for characterizing large complex networks by introducing a new matrix structure, unique for a given network, which encodes structural information; provides useful visualization, even for very large networks; and allows…

Designing new molecules with a set of predefined properties is a core problem in modern drug discovery and development. There is a growing need for de-novo design methods that would address this problem. We present MolecularRNN, the graph…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…