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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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Fast and Effective Active Clustering Ensemble Based on Density Peak.

Yifan Shi, Zhiwen Yu, Wenming Cao

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    Active clustering enhances semisupervised clustering by strategically selecting pairwise constraints. New methods, active density peak (ADP) clustering and an ensemble framework, improve data pattern representation and cluster separation for better results.

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    Area of Science:

    • Computer Science
    • Machine Learning
    • Data Mining

    Background:

    • Semisupervised clustering methods often use random pairwise constraints, leading to redundancy and instability.
    • Existing active clustering methods lack comprehensive querying criteria and efficient label updating strategies.

    Purpose of the Study:

    • To propose novel active clustering algorithms that improve the efficacy of pairwise constraints.
    • To enhance the representativeness and informativeness of selected instances for more robust clustering.
    • To develop efficient label updating mechanisms and an ensemble framework for superior cluster separation.

    Main Methods:

    • Proposed an active density peak (ADP) clustering algorithm considering both representativeness and informativeness.
    • Designed a fast-update-strategy for efficient label updates.
    • Developed an active clustering ensemble framework incorporating local and global uncertainties with weighted voting consensus.

    Main Results:

    • Experimental comparisons on real-world datasets demonstrated the effectiveness of the proposed ADP clustering and ensemble framework.
    • The methods showed improved performance over state-of-the-art techniques in active clustering.

    Conclusions:

    • The proposed active clustering methods effectively address limitations in existing approaches.
    • The integration of representativeness, informativeness, and ensemble techniques leads to more stable and accurate clustering results.