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https://dx.doi.org/10.48550/ar...
Article . 2022
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Polynomial-Time Algorithms for Continuous Metrics on Atomic Clouds of Unordered Points

Polynomial-time algorithms for continuous metrics on atomic clouds of unordered points
Authors: Kurlin, Vitaliy;

Polynomial-Time Algorithms for Continuous Metrics on Atomic Clouds of Unordered Points

Abstract

The most fundamental model of a molecule is a cloud of unordered atoms, even without chemical bonds that can depend on thresholds for distances and angles. The strongest equivalence between clouds of atoms is rigid motion, which is a composition of translations and rotations. The existing datasets of experimental and simulated molecules require a continuous quantification of similarity in terms of a distance metric. While clouds of m ordered points were continuously classified by Lagrange’s quadratic forms (distance matrices or Gram matrices), their extensions to m unordered points are impractical due to the exponential number of m! permutations. We propose new metrics that are continuous in general position and are computable in a polynomial time in the number m of unordered points in any Euclidean space of a fixed dimension n.

Related Organizations
Keywords

Computational Geometry (cs.CG), FOS: Computer and information sciences, Computer Science - Computational Geometry, 51F20, 51N20, 51K05, Molecular structure (graph-theoretic methods, methods of differential topology, etc.)

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    influence
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
3
Top 10%
Average
Average
Green