相关论文: A new graph modelisation for molecule similarity

Motivation: Molecular interaction networks summarize complex biological processes as graphs, whose structure is informative of biological function at multiple scales. Simultaneously, omics technologies measure the variation or activity of…

A pharmacological effect of a drug on cells, organs and systems refers to the specific biochemical interaction produced by a drug substance, which is called its mechanism of action. Drug repositioning (or drug repurposing) is a fundamental…

The Massively Parallel Computation (MPC) model serves as a common abstraction of many modern large-scale parallel computation frameworks and has recently gained a lot of importance, especially in the context of classic graph problems.…

Many computational chemistry and molecular simulation workflows can be expressed as graphs. This abstraction is useful to modularize and potentially reuse existing components, as well as provide parallelization and ease reproducibility.…

In drug discovery, knowledge of the graph structure of chemical compounds is essential. Many thousands of scientific articles in chemistry and pharmaceutical sciences have investigated chemical compounds, but in cases the details of the…

Dense subgraph discovery is a key primitive in many graph mining applications, such as detecting communities in social networks and mining gene correlation from biological data. Most studies on dense subgraph mining only deal with one…

Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular…

A molecule's geometry, also known as conformation, is one of a molecule's most important properties, determining the reactions it participates in, the bonds it forms, and the interactions it has with other molecules. Conventional…

In this paper, we propose a simple and effective {geometric} model fitting method to fit and segment multi-structure data even in the presence of severe outliers. We cast the task of geometric model fitting as a representative mode-seeking…

A main challenge in mining network-based data is finding effective ways to represent or encode graph structures so that it can be efficiently exploited by machine learning algorithms. Several methods have focused in network representation…

Cell nuclei segmentation is one of the most important tasks in the analysis of biomedical images. With ever-growing sizes and amounts of three-dimensional images to be processed, there is a need for better and faster segmentation methods.…

Predicating macroscopic influences of drugs on human body, like efficacy and toxicity, is a central problem of small-molecule based drug discovery. Molecules can be represented as an undirected graph, and we can utilize graph convolution…

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…

Real-world graphs can be difficult to interpret and visualize beyond a certain size. To address this issue, graph summarization aims to simplify and shrink a graph, while maintaining its high-level structure and characteristics. Most…

We propose a novel optimization-based approach to embedding heterogeneous high-dimensional data characterized by a graph. The goal is to create a two-dimensional visualization of the graph structure such that edge-crossings are minimized…

For graph classification tasks, many traditional kernel methods focus on measuring the similarity between graphs. These methods have achieved great success on resolving graph isomorphism problems. However, in some classification problems,…

Graph kernels are often used in bioinformatics and network applications to measure the similarity between graphs; therefore, they may be used to construct efficient graph classifiers. Many graph kernels have been developed thus far, but to…

The graph matching optimization problem is an essential component for many tasks in computer vision, such as bringing two deformable objects in correspondence. Naturally, a wide range of applicable algorithms have been proposed in the last…

One of the most powerful techniques to study protein structures is to look for recurrent fragments (also called substructures or spatial motifs), then use them as patterns to characterize the proteins under study. An emergent trend consists…

This paper proposes a new general technique for maximal subgraph enumeration which we call proximity search, whose aim is to design efficient enumeration algorithms for problems that could not be solved by existing frameworks. To support…