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Spatial Separation of Molecular Conformers and Clusters
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    We introduce k-sums and k-sums-x, novel clustering methods that minimize intra-cluster distances. These methods offer efficient, scalable performance comparable to state-of-the-art techniques on facial datasets.

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    Area of Science:

    • Computer Science
    • Machine Learning
    • Data Mining

    Background:

    • K-means and spectral clustering are popular due to their simplicity and effectiveness.
    • A unified framework for k-means and graph cut models has been reviewed.
    • Existing methods often have limitations in scalability and applicability.

    Purpose of the Study:

    • To propose a new clustering method, k-sums, based on minimizing the sum of distances within clusters.
    • To develop k-sums-x, a variant that handles situations where graph data is unavailable by using features directly.
    • To evaluate the computational efficiency and performance of k-sums and k-sums-x.

    Main Methods:

    • Proposed k-sums, a clustering algorithm utilizing a k-nearest neighbor (k-NN) graph.
    • Developed k-sums-x, which takes features as input, making it suitable for graph-unavailable scenarios.
    • Analyzed computational and memory complexity, showing linear scalability with the number of objects (O(nk) for k-sums, linear for k-sums-x).

    Main Results:

    • K-sums and k-sums-x demonstrate computational and memory overheads that scale linearly with the number of data points.
    • The performance of k-sums is comparable to several state-of-the-art clustering methods.
    • Extensive experiments on 10 synthetic and 17 benchmark facial datasets validate the proposed methods.

    Conclusions:

    • K-sums and k-sums-x offer an efficient and scalable alternative for clustering tasks.
    • The proposed methods achieve competitive performance while maintaining low time complexity.
    • These algorithms are particularly advantageous for large-scale facial clustering applications.