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Spatial Separation of Molecular Conformers and Clusters
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Variational Wasserstein Clustering.

Liang Mi1, Wen Zhang1, Xianfeng Gu2

  • 1Arizona State University, Tempe, USA.

Computer Vision - ECCV ... : ... European Conference on Computer Vision : Proceedings. European Conference on Computer Vision
|February 19, 2019
PubMed
Summary
This summary is machine-generated.

This study introduces a novel clustering method using optimal transportation, linking it to k-means. The approach optimizes clustering energy and Wasserstein distance for measure-preserving mappings in various applications.

Keywords:
Wasserstein distanceclusteringdiscrete distributionk-meansmeasure preservingoptimal transportation

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Area of Science:

  • Computational geometry
  • Machine learning
  • Data analysis

Background:

  • Clustering algorithms group data points.
  • Optimal transportation theory provides a framework for comparing probability distributions.
  • Existing methods like k-means have limitations in handling complex data structures.

Purpose of the Study:

  • To develop a new clustering method leveraging optimal transportation principles.
  • To establish a connection between optimal transportation and k-means clustering.
  • To apply the method to domain adaptation, remeshing, and representation learning.

Main Methods:

  • Formulating clustering as an optimal transportation problem.
  • Solving optimal transportation using a variational principle.
  • Employing power diagrams as transportation plans for domain aggregation.
  • Adjusting power diagrams to minimize clustering energy and Wasserstein distance simultaneously.
  • Achieving a measure-preserving mapping between data domains.

Main Results:

  • Demonstrated a novel clustering approach based on optimal transportation.
  • Established a theoretical link between optimal transportation and k-means.
  • Successfully applied the method to domain adaptation, remeshing, and representation learning tasks.
  • Validated the method on both synthetic and real-world datasets.

Conclusions:

  • The proposed optimal transportation-based clustering method offers a powerful alternative to traditional techniques.
  • The method provides a measure-preserving mapping, beneficial for various data transformation tasks.
  • This approach shows promise for advancing unsupervised learning and data analysis.