相关论文: A new graph modelisation for molecule similarity

In many applications, it is necessary to retrieve pairs of vertices with the path between them satisfying certain constraints, since regular expression is a powerful tool to describe patterns of a sequence. To meet such requirements, in…

Quantifying the similarity between two graphs is a fundamental algorithmic problem at the heart of many data analysis tasks for graph-based data. In this paper, we study the computational complexity of a family of similarity measures based…

Advances in deep learning models have revolutionized the study of biomolecule systems and their mechanisms. Graph representation learning, in particular, is important for accurately capturing the geometric information of biomolecules at…

The problem of measuring similarity of graphs and their nodes is important in a range of practical problems. There is a number of proposed measures, some of them being based on iterative calculation of similarity between two graphs and the…

In this work we provide a new technique to design fast approximation algorithms for graph problems where the points of the graph lie in a metric space. Specifically, we present a sampling approach for such metric graphs that, using a…

Important graph mining problems such as Clustering are computationally demanding. To significantly accelerate these problems, we propose ProbGraph: a graph representation that enables simple and fast approximate parallel graph mining with…

We introduce the cycle intersection graph of a graph, an adaptation of the cycle graph of a graph, and use the structure of these graphs to prove an upper bound for the decycling number of all even graphs. This bound is shown to be…

Maximal Clique Enumeration (MCE) is a fundamental graph mining problem, and is useful as a primitive in identifying dense structures in a graph. Due to the high computational cost of MCE, parallel methods are imperative for dealing with…

We present the graph-based molecule software Molassembler for building organic and inorganic molecules. Molassembler provides algorithms for the construction of molecules built from any set of elements from the periodic table. In…

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…

We study a graph partitioning problem motivated by the simulation of the physical movement of multi-body systems on an atomistic level, where the forces are calculated from a quantum mechanical description of the electrons. Several advanced…

Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher-order…

Coarse-grained (CG) molecular dynamics (MD) simulations can simulate large molecular complexes over extended timescales by reducing degrees of freedom. A critical step in CG modeling is the selection of the CG mapping algorithm, which…

Searching for novel molecules with desired chemical properties is crucial in drug discovery. Existing work focuses on developing neural models to generate either molecular sequences or chemical graphs. However, it remains a big challenge to…

We initiate the study of graph algorithms in the streaming setting on massive distributed and parallel systems inspired by practical data processing systems. The objective is to design algorithms that can efficiently process evolving graphs…

In this study, we intend to solve a mutual information problem in interacting molecules of any type, such as proteins, nucleic acids, and small molecules. Using machine learning techniques, we accurately predict pairwise interactions, which…

The simulation of the physical movement of multi-body systems at an atomistic level, with forces calculated from a quantum mechanical description of the electrons, motivates a graph partitioning problem studied in this article. Several…

We describe a new generation of algorithms capable of mapping the structure and conformations of macromolecules and their complexes from large ensembles of heterogeneous snapshots, and demonstrate the feasibility of determining both…

Finding coarse representations of large graphs is an important computational problem in the fields of scientific computing, large scale graph partitioning, and the reduction of geometric meshes. Of particular interest in all of these fields…

A new approach of graph matching is introduced in this paper, which efficiently solves the problem of graph isomorphism and subgraph isomorphism. In this paper we are introducing a new approach called SubGraD, for query graph detection in…