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Subjects / keywords: discrete mathematics, combinatorics, combinatorial matrix theory, combinatorial number theory, theoretical computer science, discrete and computational geometry; Science: Mathematics

Subjects / keywords: graph algorithms, algorithm engineering, graph drawing, network visualization, computational geometry; Science: Mathematics

Subjects / keywords: Science: Mathematics: Instruments and machines: Electronic computers. Computer science: Computer software; Science: Mathematics: Analysis

Here, we describe the third major release of RELION. CPU-based vector acceleration has been added in addition to GPU support, which provides flexibility in use of resources and avoids memory limitations. Reference-free a...

A computational method for partitioning a charge density grid into Bader volumes is presented which is efficient, robust, and scales linearly with the number of grid points. The partitioning algorithm follows the steepes...

We present a simple procedure to generate first-principles norm-conserving pseudopotentials, which are designed to be smooth and therefore save computational resources when used with a plane-wave basis. We found that the...

In the last few years, the deep learning (DL) computing paradigm has been deemed the Gold Standard in the machine learning (ML) community. Moreover, it has gradually become the most widely used computational approach in ...

Hough has proposed an interesting and computationally efficient procedure for detecting lines in pictures. This paper points out that the use of angle-radius rather than slope-intercept parameters simplifies the computat...

Subjects / keywords: Similarity (geometry); Amino acid; Homology (biology); Sequence (biology); TRACE (psycholinguistics); Mathematics; Computational biology; Computer science; Algorithm; Biology; Genetics; Artificial intelligence

Absorption effects usually present the most serious source of systematic error in the determination of structure factors from single-crystal X-ray diffraction measurements if the crystal is not ground to a sphere or cyli...

Subjects / keywords: Workstation; Homogeneous space; Computer science; Point (geometry); Computational science; Group (periodic table); Physics; Mathematics; Operating system; Quantum mechanics; Geometry

The authors describe a general-purpose, representation-independent method for the accurate and computationally efficient registration of 3-D shapes including free-form curves and surfaces. The method handles the full six...

This paper presents a method for recognizing scene categories based on approximate global geometric correspondence. This technique works by partitioning the image into increasingly fine sub-regions and computing histogra...

Presents a review of 200 references in content-based image retrieval. The paper starts with discussing the working conditions of content-based retrieval: patterns of use, types of pictures, the role of semantics, and the...

AutoDock Vina, a new program for molecular docking and virtual screening, is presented. AutoDock Vina achieves an approximately two orders of magnitude speed-up compared with the molecular docking software previously dev...

Continuous word representations, trained on large unlabeled corpora are useful for many natural language processing tasks. Popular models that learn such representations ignore the morphology of words, by assigning a dis...

Abstract An analytical algorithm, called SETTLE, for resetting the positions and velocities to satisfy the holonomic constraints on the rigid water model is presented. This method is still based on the Cartesian coordina...

Subjects / keywords: computational geometry, geometric algorithms; Science: Mathematics: Instruments and machines: Electronic computers. Computer science: Computer software; Science: Mathematics: Analysis