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Materias / palabras clave: Science: Mathematics: Instruments and machines: Electronic computers. Computer science: Computer software; Science: Mathematics: Analysis

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...

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

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...

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...

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

Materias / palabras clave: discrete mathematics, combinatorics, combinatorial matrix theory, combinatorial number theory, theoretical computer science, discrete and computational geometry; Science: Mathematics

Materias / palabras clave: graph algorithms, algorithm engineering, graph drawing, network visualization, computational geometry; Science: Mathematics