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Discovering the low-energy conformations of a molecule is of great interest to computational chemists, with applications in {\em in silico} materials design and drug discovery. In this paper, we propose a variable neighbourhood search…

Quantum Physics · Physics 2019-06-25 D. J. J. Marchand , M. Noori , A. Roberts , G. Rosenberg , B. Woods , U. Yildiz , M. Coons , D. Devore , P. Margl

The computation of Voronoi Diagrams, or their dual Delauney triangulations is difficult in high dimensions. In a recent publication Polianskii and Pokorny propose an iterative randomized algorithm facilitating the approximation of Voronoi…

Computational Geometry · Computer Science 2024-05-17 Alexander Sikorski , Martin Heida

Density-based clustering is the task of discovering high-density regions of entities (clusters) that are separated from each other by contiguous regions of low-density. DBSCAN is, arguably, the most popular density-based clustering…

Machine Learning · Computer Science 2018-11-20 Stiphen Chowdhury , Renato Cordeiro de Amorim

Given a training set $P$ of labeled points, the nearest-neighbor rule predicts the class of an unlabeled query point as the label of its closest point in the set. To improve the time and space complexity of classification, a natural…

Computational Geometry · Computer Science 2020-07-24 Alejandro Flores-Velazco , David M. Mount

We present a new particle-merging algorithm for the particle-in-cell method. Based on the concept of the Voronoi diagram, the algorithm partitions the phase space into smaller subsets, which consist of only particles that are in close…

Computational Physics · Physics 2016-04-20 Phuc T. Luu , T. Tückmantel , A. Pukhov

Graph-based algorithms have demonstrated state-of-the-art performance in the nearest neighbor search (NN-Search) problem. These empirical successes urge the need for theoretical results that guarantee the search quality and efficiency of…

Machine Learning · Computer Science 2023-03-14 Anshumali Shrivastava , Zhao Song , Zhaozhuo Xu

Consider a problem where 4k given vectors need to be partitioned into k clusters of four vectors each. A cluster of four vectors is called a quad, and the cost of a quad is the sum of the component-wise maxima of the four vectors in the…

Data Structures and Algorithms · Computer Science 2018-07-06 Annette M. C. Ficker , Thomas Erlebach , Matus Mihalak , Frits C. R. Spieksma

This paper introduces a novel algorithm combination designed for fast one-to-many multicriteria shortest path search. A preprocessing algorithm excludes irrelevant vertices by building a smaller cover graph. A modified version of…

Data Structures and Algorithms · Computer Science 2022-02-01 Temirlan Kurbanov , Marek Cuchý , Jiří Vokřínek

Nearest neighbor (kNN) methods have been gaining popularity in recent years in light of advances in hardware and efficiency of algorithms. There is a plethora of methods to choose from today, each with their own advantages and…

Machine Learning · Computer Science 2017-03-01 Daniel Zoran , Balaji Lakshminarayanan , Charles Blundell

In this paper we propose an online approximate k-nn graph building algorithm, which is able to quickly update a k-nn graph using a flow of data points. One very important step of the algorithm consists in using the current distributed graph…

Data Structures and Algorithms · Computer Science 2016-02-23 Thibault Debatty , Pietro Michiardi , Wim Mees

Many multimedia information retrieval or machine learning problems require efficient high-dimensional nearest neighbor search techniques. For instance, multimedia objects (images, music or videos) can be represented by high-dimensional…

Computer Vision and Pattern Recognition · Computer Science 2017-12-11 Fabien André

This paper considers the problem of approximate nearest neighbor search in the compressed domain. We introduce polysemous codes, which offer both the distance estimation quality of product quantization and the efficient comparison of binary…

Computer Vision and Pattern Recognition · Computer Science 2018-06-07 Matthijs Douze , Hervé Jégou , Florent Perronnin

The k-Nearest Neighbor (k-NN) classification algorithm is one of the most widely-used lazy classifiers because of its simplicity and ease of implementation. It is considered to be an effective classifier and has many applications. However,…

Machine Learning · Computer Science 2014-02-13 Stefanos Ougiaroglou , Georgios Evangelidis , Dimitris A. Dervos

We present a new clustering method in the form of a single clustering equation that is able to directly discover groupings in the data. The main proposition is that the first neighbor of each sample is all one needs to discover large chains…

Computer Vision and Pattern Recognition · Computer Science 2019-03-01 M. Saquib Sarfraz , Vivek Sharma , Rainer Stiefelhagen

Retrieving the most similar objects in a large-scale database for a given query is a fundamental building block in many application domains, ranging from web searches, visual, cross media, and document retrievals. State-of-the-art…

Machine Learning · Computer Science 2018-03-15 Muge Li , Liangyue Li , Feiping Nie

Querying the shortest path between two vertexes is a fundamental operation in a variety of applications, which has been extensively studied over static road networks. However, in reality, the travel costs of road segments evolve over time,…

Databases · Computer Science 2023-03-08 Zengyang Gong , Yuxiang Zeng , Lei Chen

Nearest neighbor is a popular class of classification methods with many desirable properties. For a large data set which cannot be loaded into the memory of a single machine due to computation, communication, privacy, or ownership…

Machine Learning · Statistics 2019-11-01 Xingye Qiao , Jiexin Duan , Guang Cheng

We study the fundamental problem of polytope membership aiming at large convex polytopes, i.e. in high dimension and with many facets, given as an intersection of halfspaces. Standard data-structures as well as brute force methods cannot…

Computational Geometry · Computer Science 2018-05-01 Evangelos Anagnostopoulos , Ioannis Z. Emiris , Vissarion Fisikopoulos

Cluster analysis which focuses on the grouping and categorization of similar elements is widely used in various fields of research. Inspired by the phenomenon of atomic fission, a novel density-based clustering algorithm is proposed in this…

Machine Learning · Computer Science 2020-04-28 Shizhan Lu

Partitioning a graph into blocks of roughly equal weight while cutting only few edges is a fundamental problem in computer science with numerous practical applications. While shared-memory parallel partitioners have recently matured to…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-06-06 Peter Sanders , Daniel Seemaier
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