Agglomerative clustering

聚集聚类
  • 文章类型: Journal Article
    目的: 用于立体定向放射外科(SRS)的单等中心多目标技术可以缩短治疗时间,但由于潜在的旋转误差而有可能损害剂量覆盖率。将目标聚类为两组可以减少等中心-目标距离,减轻旋转不确定性。然而,缺乏对SRS聚类算法的综合评估。本研究通过引入SRS目标聚类框架(Framework)来解决这一差距,一个综合工具,利用常用的聚类算法来生成有效的集群配置。 方法。该框架基于两个关键指标结合了四个不同的优化目标:等中心-目标距离以及该距离与目标半径的比率。对于minimax和加权minimax目标,采用凝聚和加权凝聚聚类,分别。K均值和加权k均值用于平方和和加权平方和目标。我们将框架应用于126个SRS计划,将结果与通过蛮力算法获得的地面实况解进行比较。 主要结果。 对于minimax目标,聚集聚类的平均最大等中心-目标距离(4.8cm)略高于地面实况(4.6cm)。同样,加权聚集聚类的平均最大比率为15.1,而实际情况为14.6。值得注意的是,k-means和加权k-means聚类显示与平均均方根目标等中心距离和比值(分别为3.6cm和11.1)的地面实况非常一致(精度在0.1以内)。 意义。 这些结果证明了框架在为SRS目标生成集群方面的有效性。所提出的方法有可能成为SRS治疗计划中的有价值的工具。此外,这项研究首次研究了用于最小化SRS中最大和平方和不确定性的聚类算法. .
    Objective. Single-isocenter-multiple-target technique for stereotactic radiosurgery (SRS) can reduce treatment duration but risks compromised dose coverage due to potential rotational errors. Clustering targets into two groups can reduce isocenter-target distances, mitigating the impact of rotational uncertainty. However, a comprehensive evaluation of clustering algorithms for SRS is absent. This study addresses this gap by introducing the SRS Target Clustering Framework (Framework), a comprehensive tool that utilizes commonly used clustering algorithms to generate efficient cluster configurations.Approach. The Framework incorporates four distinct optimization objectives based on two key metrics: the isocenter-target distance and the ratio of this distance to the target radius. Agglomerative and weighted agglomerative clustering are employed for minimax and weighted minimax objectives, respectively. K-means and weighted k-means are utilized for sum-of-squares and weighted sum-of-squares objectives. We applied the Framework to 126 SRS plans, comparing results to ground truth solutions obtained through a brute force algorithm.Main results. For the minimax objective, the average maximum isocenter-target distance from agglomerative clustering (4.8 cm) was slightly higher than the ground truth (4.6 cm). Similarly, the weighted agglomerative clustering achieved an average maximum ratio of 15.1 compared to the ground truth of 14.6. Notably, both k-means and weighted k-means clustering showed close agreement (within a precision of 0.1) with the ground truth for average root-mean-square target-isocenter distance and ratio (3.6 cm and 11.1, respectively).Significance. These results demonstrate the Framework\'s effectiveness in generating clusters for SRS targets. The proposed approach has the potential to become a valuable tool in SRS treatment planning. Furthermore, this study is the first to investigate clustering algorithms for both minimizing maximum and sum-of-squares uncertainty in SRS.
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  • 文章类型: Journal Article
    背景:近几十年来,人工智能(AI)技术在生物医学领域的利用引起了越来越多的关注。研究过去的人工智能技术是如何随着时间的推移进入医学的,可以帮助预测未来几年哪些当前(和未来)的人工智能技术有潜力用于医学。从而为今后的研究方向提供有益的参考。
    目的:本研究的目的是根据相关技术和生物医学领域的过去趋势,预测AI技术在不同生物医学领域使用的未来趋势。
    方法:我们从PubMed数据库中收集了大量与人工智能和生物医学交叉相关的文章。最初,我们试图单独对提取的关键字使用回归;然而,我们发现这种方法没有提供足够的信息。因此,我们提出了一种称为“背景增强预测”的方法,通过合并关键字及其周围上下文来扩展回归算法所利用的知识。这种数据构建方法提高了评估的六个回归模型的性能。我们的发现通过循环预测和预测实验得到了证实。
    结果:在我们使用背景信息进行预测的分析中,我们发现窗口大小为3会产生最好的结果,优于单独使用关键字。此外,仅利用2017年之前的数据,我们对2017-2021年期间的回归预测显示出很高的决定系数(R2),达到0.78,证明了我们的方法在预测长期趋势方面的有效性。根据预测,与蛋白质和肿瘤相关的研究将被推出前20名,并被早期诊断所取代,断层摄影术,和其他检测技术。这些是非常适合纳入AI技术的某些领域。深度学习,机器学习,神经网络仍然是生物医学应用中占主导地位的人工智能技术。生成对抗网络代表了一种具有强劲增长趋势的新兴技术。
    结论:在这项研究中,我们探索了生物医学领域的人工智能趋势,并开发了预测模型来预测未来趋势。我们的发现通过对当前趋势的实验得到了证实。
    BACKGROUND: The utilization of artificial intelligence (AI) technologies in the biomedical field has attracted increasing attention in recent decades. Studying how past AI technologies have found their way into medicine over time can help to predict which current (and future) AI technologies have the potential to be utilized in medicine in the coming years, thereby providing a helpful reference for future research directions.
    OBJECTIVE: The aim of this study was to predict the future trend of AI technologies used in different biomedical domains based on past trends of related technologies and biomedical domains.
    METHODS: We collected a large corpus of articles from the PubMed database pertaining to the intersection of AI and biomedicine. Initially, we attempted to use regression on the extracted keywords alone; however, we found that this approach did not provide sufficient information. Therefore, we propose a method called \"background-enhanced prediction\" to expand the knowledge utilized by the regression algorithm by incorporating both the keywords and their surrounding context. This method of data construction resulted in improved performance across the six regression models evaluated. Our findings were confirmed through experiments on recurrent prediction and forecasting.
    RESULTS: In our analysis using background information for prediction, we found that a window size of 3 yielded the best results, outperforming the use of keywords alone. Furthermore, utilizing data only prior to 2017, our regression projections for the period of 2017-2021 exhibited a high coefficient of determination (R2), which reached up to 0.78, demonstrating the effectiveness of our method in predicting long-term trends. Based on the prediction, studies related to proteins and tumors will be pushed out of the top 20 and become replaced by early diagnostics, tomography, and other detection technologies. These are certain areas that are well-suited to incorporate AI technology. Deep learning, machine learning, and neural networks continue to be the dominant AI technologies in biomedical applications. Generative adversarial networks represent an emerging technology with a strong growth trend.
    CONCLUSIONS: In this study, we explored AI trends in the biomedical field and developed a predictive model to forecast future trends. Our findings were confirmed through experiments on current trends.
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  • 文章类型: Journal Article
    环境DNA(eDNA)技术彻底改变了生物监测,但水样处理方面的挑战依然存在。被动eDNA采样器(PEDS)代表了主动的可行替代方案,基于水过滤的eDNA富集方法,但是PEDS用于调查生物多样性和复杂的天然水体的有效性尚不清楚。这里,我们使用过滤和基于玻璃纤维过滤器的PEDS(浸没在水中1天)从长江和黄海沿岸的27个地点收集了eDNA,然后对鱼类生物多样性进行eDNA元编码分析,并对极度濒危的水生哺乳动物进行定量PCR(qPCR),长江江豚.我们最终通过eDNA元编码检测到98种鱼类。两种eDNA采样方法都捕获了可比的当地物种丰富度,并揭示了鱼类组合和河流与海域之间群落分区的空间差异。值得注意的是,长江江豚仅在PEDS在五个地点收集的eDNA的转录编码中检测到。此外,物种特异性qPCR显示,PEDS在更多位点捕获了海豚eDNA(7vs.2),在更大的数量上,并且具有更高的检测概率(0.803vs.0.407)比过滤。我们的结果证明了PEDS调查鱼类生物多样性的能力,并支持PEDS连续收集eDNA比瞬时水采样更有效地捕获天然水中的低丰度和短暂物种。因此,PEDS方法可以促进更有效和方便的基于eDNA的生物多样性监测和稀有物种检测。
    Environmental DNA (eDNA) technology has revolutionized biomonitoring, but challenges remain regarding water sample processing. The passive eDNA sampler (PEDS) represents a viable alternative to active, water filtration-based eDNA enrichment methods, but the effectiveness of PEDS for surveying biodiverse and complex natural water bodies is unknown. Here, we collected eDNA using filtration and glass fiber filter-based PEDS (submerged in water for 1 d) from 27 sites along the final reach of the Yangtze River and the coast of the Yellow Sea, followed by eDNA metabarcoding analysis of fish biodiversity and quantitative PCR (qPCR) for a critically endangered aquatic mammal, the Yangtze finless porpoise. We ultimately detected 98 fish species via eDNA metabarcoding. Both eDNA sampling methods captured comparable local species richness and revealed largely similar spatial variation in fish assemblages and community partitions between the river and sea sites. Notably, the Yangtze finless porpoise was detected only in the metabarcoding of eDNA collected by PEDS at five sites. Also, species-specific qPCR revealed that the PEDS captured porpoise eDNA at more sites (7 vs. 2), in greater quantities, and with a higher detection probability (0.803 vs. 0.407) than did filtration. Our results demonstrate the capacity of PEDS for surveying fish biodiversity, and support that continuous eDNA collection by PEDS can be more effective than instantaneous water sampling at capturing low abundance and ephemeral species in natural waters. Thus, the PEDS approach can facilitate more efficient and convenient eDNA-based biodiversity surveillance and rare species detection.
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  • 文章类型: Journal Article
    源自武汉的新型冠状病毒在世界范围内传播,中国导致了持续的COVID-19大流行。这种疾病是一种传染病,在印度通过有旅行史的人迅速传播到受影响的国家,和他们的接触测试呈阳性。所有州和联邦领土(UT)的数百万人受到影响,导致严重的呼吸道疾病和死亡。在本研究中,在COVID-19数据集上应用了两种无监督聚类算法,即k-means聚类和分层聚集聚类,以便根据3月份的大流行效应和疫苗接种计划对印度各州/UT进行分组,2020年6月初,2021年。该研究的目的是观察印度各州和UT对抗新型冠状病毒感染的困境,并监测其疫苗接种状况。这项研究将有助于政府和前线工作人员应对限制病毒在印度的传播。此外,研究结果将为未来有关印度COVID-19大流行的研究提供信息来源。
    The worldwide spread of the novel coronavirus originating from Wuhan, China led to an ongoing pandemic as COVID-19. The disease being a contagion transmitted rapidly in India through the people having travel histories to the affected countries, and their contacts that tested positive. Millions of people across all states and union territories (UT) were affected leading to serious respiratory illness and deaths. In the present study, two unsupervised clustering algorithms namely k-means clustering and hierarchical agglomerative clustering are applied on the COVID-19 dataset in order to group the Indian states/UTs based on the pandemic effect and the vaccination program from the period of March, 2020 to early June, 2021. The aim of the study is to observe the plight of each state and UT of India combating the novel coronavirus infection and to monitor their vaccination status. The research study will be helpful to the government and to the frontline workers coping to restrict the transmission of the virus in India. Also, the results of the study will provide a source of information for future research regarding the COVID-19 pandemic in India.
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  • 文章类型: Journal Article
    背景:下一代测序技术已经改变了我们对各种免疫状态下免疫球蛋白(Ig)谱的理解。克隆分型,将Ig序列分组到B细胞克隆中,对于研究库的多样性和抗原暴露的变化至关重要。尽管它很重要,没有广泛接受的克隆分型方法,和现有方法对于大型测序数据集计算密集。
    结果:为了应对这一挑战,我们介绍一下YClon,一种快速有效的克隆分型Ig库数据的方法。YClon使用分层聚类方法,与其他方法类似,以高度敏感和特异性的方式将Ig序列分组到B细胞克隆中。值得注意的是,我们的方法优于其他方法,在处理所分析的库中速度超过30到5000倍。令人惊讶的是,YClon可以在标准笔记本电脑上毫不费力地处理多达200万个Ig序列。这使得能够深入分析大量的抗体库。
    方法:YClon在Python3中实现,并在GitHub上免费提供。
    The next-generation sequencing technologies have transformed our understanding of immunoglobulin (Ig) profiles in various immune states. Clonotyping, which groups Ig sequences into B cell clones, is crucial in investigating the diversity of repertoires and changes in antigen exposure. Despite its importance, there is no widely accepted method for clonotyping, and existing methods are computationally intensive for large sequencing datasets.
    To address this challenge, we introduce YClon, a fast and efficient approach for clonotyping Ig repertoire data. YClon uses a hierarchical clustering approach, similar to other methods, to group Ig sequences into B cell clones in a highly sensitive and specific manner. Notably, our approach outperforms other methods by being more than 30 to 5000 times faster in processing the repertoires analyzed. Astonishingly, YClon can effortlessly handle up to 2 million Ig sequences on a standard laptop computer. This enables in-depth analysis of large and numerous antibody repertoires.
    YClon was implemented in Python3 and is freely available on GitHub.
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  • 文章类型: Journal Article
    人们对数据驱动的方法如何帮助理解面部身份处理(FIP)中的个体差异越来越感兴趣。然而,研究人员交替使用各种FIP测试,目前还不清楚这些测试1)是否测量了相同的潜在能力和过程(例如,确认身份匹配或消除身份匹配)2)可靠,3)为在线和实验室测试中的个人提供一致的性能。这些因素共同影响数据驱动分析的结果。这里,我们要求211名参与者进行文献中经常报道的8项测试.我们使用主成分分析和聚集聚类来确定支撑绩效的因素。重要的是,我们检查了这些测试的可靠性,他们之间的关系,并量化参与者在测试中的一致性。我们的研究结果表明,参与者的表现可以分为两个因素(这里称为身份匹配的确认和消除),并且参与者根据他们在其中一个因素上是否强大或在两个因素上都相等而进行聚类。我们发现这些测试的可靠性充其量是中等的,它们之间的相关性很弱,并且参与者在测试中的表现一致性很低。制定可靠和有效的FIP措施并不断审查现有措施将是从数据驱动的研究中得出有意义的结论的关键。
    There is growing interest in how data-driven approaches can help understand individual differences in face identity processing (FIP). However, researchers employ various FIP tests interchangeably, and it is unclear whether these tests 1) measure the same underlying ability/ies and processes (e.g., confirmation of identity match or elimination of identity match) 2) are reliable, 3) provide consistent performance for individuals across tests online and in laboratory. Together these factors would influence the outcomes of data-driven analyses. Here, we asked 211 participants to perform eight tests frequently reported in the literature. We used Principal Component Analysis and Agglomerative Clustering to determine factors underpinning performance. Importantly, we examined the reliability of these tests, relationships between them, and quantified participant consistency across tests. Our findings show that participants\' performance can be split into two factors (called here confirmation and elimination of an identity match) and that participants cluster according to whether they are strong on one of the factors or equally on both. We found that the reliability of these tests is at best moderate, the correlations between them are weak, and that the consistency in participant performance across tests and is low. Developing reliable and valid measures of FIP and consistently scrutinising existing ones will be key for drawing meaningful conclusions from data-driven studies.
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  • 文章类型: Journal Article
    背景:比较RNA二级结构的能力对于理解其生物学功能以及通过观察进化上保守的序列(如16SrRNA)将相似的生物体分为家族非常重要。由于难以在经典树表示中映射伪结,因此文献中的大多数比较方法和基准都集中在无伪结的结构上。存在一些允许对伪结结的RNA进行聚类的方法,但是没有用于评估其性能的通用框架。
    结果:我们介绍了一种基于通过比较方法和聚集聚类获得的相似性/非相似性度量的评估框架。它们的组合自动将一组分子分成组。为了说明框架,我们定义并提供了属于古细菌的伪结结(16S和23S)和无伪结(5S)rRNA二级结构的基准,细菌和真核生物。我们还从文献中考虑了五种能够处理伪结的不同比较方法。对于每种方法,我们将基准中的分子聚类,以根据欧洲核苷酸档案整理的分类法获得等级门的分类单元。我们为每种方法计算适当的指标,并比较它们是否适合重建分类单元。
    BACKGROUND: The ability to compare RNA secondary structures is important in understanding their biological function and for grouping similar organisms into families by looking at evolutionarily conserved sequences such as 16S rRNA. Most comparison methods and benchmarks in the literature focus on pseudoknot-free structures due to the difficulty of mapping pseudoknots in classical tree representations. Some approaches exist that permit to cluster pseudoknotted RNAs but there is not a general framework for evaluating their performance.
    RESULTS: We introduce an evaluation framework based on a similarity/dissimilarity measure obtained by a comparison method and agglomerative clustering. Their combination automatically partition a set of molecules into groups. To illustrate the framework we define and make available a benchmark of pseudoknotted (16S and 23S) and pseudoknot-free (5S) rRNA secondary structures belonging to Archaea, Bacteria and Eukaryota. We also consider five different comparison methods from the literature that are able to manage pseudoknots. For each method we clusterize the molecules in the benchmark to obtain the taxa at the rank phylum according to the European Nucleotide Archive curated taxonomy. We compute appropriate metrics for each method and we compare their suitability to reconstruct the taxa.
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  • 文章类型: Journal Article
    本研究的目的是调查实验室中描述的前交叉韧带(ACL)损伤风险因素的存在是否会反映足球特定领域数据中的风险模式。在针对足球的运动(F-EX)和比赛(F-GAME)中,二十四名女足球运动员(14.9±0.9岁)在实验室环境和足球场上进行了意想不到的切割动作。在实验室中收集膝关节力矩,并使用分层凝聚聚类进行分组。集群用于研究通过可穿戴传感器在现场收集的运动学。出现了三个集群:集群1呈现最低的膝盖力矩;集群2呈现高的膝盖伸展,但低的膝盖外展和旋转力矩;集群3呈现最高的膝盖外展,扩展,和外部旋转力矩。在F-EX,与第1组相比,第2组和第3组的膝关节外展角度更大(p=0.007)。第2组显示最低的膝和髋屈曲角度(p<0.013)。第3组显示最大的髋关节外旋转角度(p=0.006)。在F-GAME中,第3组表现出最大的膝关节外旋转和最低的膝关节屈曲角度(p=0.003)。在实验室中发现的ACL损伤的临床相关差异仅部分反映了在野外切割时的风险模式:在野外,低风险球员表现出与高风险球员相似的运动学模式。因此,实验室损伤风险筛查可能缺乏生态有效性。
    The aim of the present study was to investigate if the presence of anterior cruciate ligament (ACL) injury risk factors depicted in the laboratory would reflect at-risk patterns in football-specific field data. Twenty-four female footballers (14.9 ± 0.9 year) performed unanticipated cutting maneuvers in a laboratory setting and on the football pitch during football-specific exercises (F-EX) and games (F-GAME). Knee joint moments were collected in the laboratory and grouped using hierarchical agglomerative clustering. The clusters were used to investigate the kinematics collected on field through wearable sensors. Three clusters emerged: Cluster 1 presented the lowest knee moments; Cluster 2 presented high knee extension but low knee abduction and rotation moments; Cluster 3 presented the highest knee abduction, extension, and external rotation moments. In F-EX, greater knee abduction angles were found in Cluster 2 and 3 compared to Cluster 1 (p = 0.007). Cluster 2 showed the lowest knee and hip flexion angles (p < 0.013). Cluster 3 showed the greatest hip external rotation angles (p = 0.006). In F-GAME, Cluster 3 presented the greatest knee external rotation and lowest knee flexion angles (p = 0.003). Clinically relevant differences towards ACL injury identified in the laboratory reflected at-risk patterns only in part when cutting on the field: in the field, low-risk players exhibited similar kinematic patterns as the high-risk players. Therefore, in-lab injury risk screening may lack ecological validity.
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  • 文章类型: Journal Article
    这项工作提出了一种基于聚集聚类(PTGAC)的基于机器学习的系统发育树生成模型,该模型比较了考虑氨基酸所有已知化学性质的蛋白质序列。所提出的模型可以作为具有算术平均值的未加权配对组方法(UPGMA)的合适替代方案,本质上是耗时的。最初,主成分分析(PCA)在提出的方案中使用七个已知的化学特性来减少20个氨基酸的维数,每个氨基酸产生20个TP(总分)值。然后使用累积求和的方法基于这20个TP值给出序列的非简并数字表示。提出了一种特殊的三分量向量作为描述符,它由一类新型的非中心矩组成,两个,还有三个.随后,所提出的模型使用描述符之间的欧氏距离度量来创建距离矩阵。最后,利用基于距离矩阵的层次凝聚聚类构造系统树。在构建系统发育树的质量和时间方面,将结果与UPGMA和其他现有方法进行了比较。定性和定量分析都是分析所提出模型性能的关键评估标准。系统发育树的定性分析是通过考虑合理的感知来进行的,而定量分析是基于对称距离(SD)进行的。在这两个标准上,所提出的模型获得的结果比先前通过其他方法在同一物种上产生的结果更令人满意。值得注意的是,发现这种方法在时间和空间需求方面都是有效的,并且能够处理不同长度的蛋白质序列。
    This work proposes a machine learning-based phylogenetic tree generation model based on agglomerative clustering (PTGAC) that compares protein sequences considering all known chemical properties of amino acids. The proposed model can serve as a suitable alternative to the Unweighted Pair Group Method with Arithmetic Mean (UPGMA), which is inherently time-consuming in nature. Initially, principal component analysis (PCA) is used in the proposed scheme to reduce the dimensions of 20 amino acids using seven known chemical characteristics, yielding 20 TP (Total Points) values for each amino acid. The approach of cumulative summing is then used to give a non-degenerate numeric representation of the sequences based on these 20 TP values. A special kind of three-component vector is proposed as a descriptor, which consists of a new type of non-central moment of orders one, two, and three. Subsequently, the proposed model uses Euclidean Distance measures among the descriptors to create a distance matrix. Finally, a phylogenetic tree is constructed using hierarchical agglomerative clustering based on the distance matrix. The results are compared with the UPGMA and other existing methods in terms of the quality and time of constructing the phylogenetic tree. Both qualitative and quantitative analysis are performed as key assessment criteria for analyzing the performance of the proposed model. The qualitative analysis of the phylogenetic tree is performed by considering rationalized perception, while the quantitative analysis is performed based on symmetric distance (SD). On both criteria, the results obtained by the proposed model are more satisfactory than those produced earlier on the same species by other methods. Notably, this method is found to be efficient in terms of both time and space requirements and is capable of dealing with protein sequences of varying lengths.
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  • 文章类型: Journal Article
    二次最小生成树问题(QMSTP)是一个生成树优化问题,它考虑了许多实际情况下产生的成对边缘之间的交互成本。这个问题是NP难的,因此,没有已知的多项式时间方法来解决它。为了在合理的时间内找到问题的接近最优的解决方案,我们首次提出了一种聚类增强的memetic算法(CMA),该算法结合了四个组件,即,(I)具有聚类机制的种群初始化,(ii)基于禁忌的附近勘探阶段,以在禁区内搜索附近的局部最优值,(iii)生成有希望的后代解的三亲组合算子,和(iv)使用Lévy分布防止种群过早的突变算子。对来自3个标准集的36个基准实例进行了计算实验,结果表明,所提出的算法与最先进的方法具有竞争力。特别是,它报告了25个最具挑战性的实例的改进的上限,具有未经验证的最佳解决方案,同时匹配其余实例中除了2个之外的所有实例的最佳结果。其他分析强调了聚类机制和组合算子对算法性能的贡献。
    The quadratic minimum spanning tree problem (QMSTP) is a spanning tree optimization problem that considers the interaction cost between pairs of edges arising from a number of practical scenarios. This problem is NP-hard, and therefore there is not a known polynomial time approach to solve it. To find a close-to-optimal solution to the problem in a reasonable time, we present for the first time a clustering-enhanced memetic algorithm (CMA) that combines four components, i.e., (i) population initialization with clustering mechanism, (ii) a tabu-based nearby exploration phase to search nearby local optima in a restricted area, (iii) a three-parent combination operator to generate promising offspring solutions, and (iv) a mutation operator using Lévy distribution to prevent the population from premature. Computational experiments are carried on 36 benchmark instances from 3 standard sets, and the results show that the proposed algorithm is competitive with the state-of-the-art approaches. In particular, it reports improved upper bounds for the 25 most challenging instances with unproven optimal solutions, while matching the best-known results for all but 2 of the remaining instances. Additional analysis highlights the contribution of the clustering mechanism and combination operator to the performance of the algorithm.
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