K-means Find Density Peaks in Molecular Conformation Clustering

Performing cluster analysis on molecular conformation is an important way to find the representative conformation in the molecular dynamics trajectories.Usually,it is a critical step for interpreting complex conformational changes or interaction mechanisms.As one of the density-based clustering algorithms,find density peaks(FDP)is an accurate and reasonable candidate for the molecular conformation clustering.However,facing the rapidly increasing simulation length due to the increase in computing power,the low computing efficiency of FDP limits its application potential.Here we propose a marginal extension to FDP named K-means find density peaks(KFDP)to solve the mass source consuming problem.In KFDP,the points are initially clustered by a high efficiency clustering algorithm,such as K-means.Cluster centers are defined as typical points with a weight which represents the cluster size.Then,the weighted typical points are clustered again by FDP,and then are refined as core,boundary,and redefined halo points.In this way,KFDP has comparable accuracy as FDP but its computational complexity is reduced from O(n^(2))to O(n).We apply and test our KFDP method to the trajectory data of multiple small proteins in terms of torsion angle,secondary structure or contact map.The comparing results with K-means and density-based spatial clustering of applications with noise show the validation of the proposed KFDP.

A heuristic clustering algorithm based on high density-connected partitions

Clustering data with varying densities and complicated structures is important,while many existing clustering algorithms face difficulties for this problem. The reason is that varying densities and complicated structure make single algorithms perform badly for different parts of data. More intensive parts are assumed to have more information probably,an algorithm clustering from high density part is proposed,which begins from a tiny distance to find the highest density-connected partition and form corresponding super cores,then distance is iteratively increased by a global heuristic method to cluster parts with different densities. Mean of silhouette coefficient indicates the cluster performance. Denoising function is implemented to eliminate influence of noise and outliers. Many challenging experiments indicate that the algorithm has good performance on data with widely varying densities and extremely complex structures. It decides the optimal number of clusters automatically.Background knowledge is not needed and parameters tuning is easy. It is robust against noise and outliers.

Improved Clustering Algorithm Based on Density-Isoline

An improved clustering algorithm was presented based on density-isoline clustering algorithm. The new algorithm can do a better job than density-isoline clustering when dealing with noise, not having to literately calculate the cluster centers for the samples batching into clusters instead of one by one. After repeated experiments, the results demonstrate that the improved density-isoline clustering algorithm is significantly more efficiency in clustering with noises and overcomes the drawbacks that traditional algorithm DILC deals with noise and that the efficiency of running time is improved greatly.

内河航道事故黑点识别自适应参数DBSCAN聚类算法研究

内河水上交通事故时有发生,对水路运输安全、高效发展带来威胁。研究提出一种基于自适应参数的DBSCAN(Density-Based Spatial Clustering of Applications with Noise)方法,用于识别内河事故黑点水域。该方法支持对邻域半径ε和邻域中数据对象数目阈值P_(min)参数的自动选取,可提高聚类分析的精度和效率。基于2010—2019年长江干线下游散货船舶事故数据开展案例研究,对各典型事故黑点段的事故特征和事故原因进行分析,得到8个事故黑点。此外,采用Getis-Ord General G聚类识别事故黑点中的高等级事故区域,得到事故黑点及高等级事故主要分布于江心洲、桥区、港口码头区域。研究结果与实际情况基本吻合,一定程度上表明了该方法在内河水上交通事故分布特征分析上的科学性和实用性。

基于混合优化算法的电磁监测裂缝参数识别

压裂实时监测是水力压裂效果评价和工程参数优化的重要保障措施之一。传统电磁监测裂缝参数识别方法的准确性和精度难以保证,影响了监测效果。为了提高裂缝参数识别能力,提出了一种基于海洋捕食者密度聚类混合优化算法的电磁监测裂缝参数识别方法。利用海洋捕食者算法(MPA)进行多次寻优,以每次寻优结果作为初始数据集,然后,利用密度聚类算法(DBSCAN)进行聚类,构建中间样本数据集,最后,抽取该样本数据中值作为最终输出结果。采用Rastrigin函数进行测试,分析混合优化算法寻优能力。测试结果表明,相对粒子群优化算法(PSO),MPA算法单次寻优效果较佳。但两种算法寻优结果均具有较强随机性,其中,PSO和MPA算法50次寻优精度分别为10^(-7)~10^(2)和10^(-10)~10^(-2),而改进的混合优化算法寻优效果更稳定,寻优精度达10^(-7)。构建缝长、方位压裂模型并进行了数值模拟实验,结果表明,在噪声低于15%时,缝长和方位识别平均绝对误差分别小于1 m和1°。利用改进的算法对四川盆地某井页岩气压裂电磁监测实测数据进行分析,确定了裂缝改造的长度(缝长)与方位。实例分析结果验证了改进算法的可行性和有效性。

基于改进DBSCAN的船舶会遇识别模型

为解决大数据下船舶会遇识别算法效率不高且存在误判等问题,提出一种融合国际海上避碰规则(International Regulations for Preventing Collisions at Sea,COLREGs)的带噪声的基于密度的空间聚类(density-based spatial clustering of applications with noise,DBSCAN)算法,建立船舶会遇识别模型。在DBSCAN算法对邻域内的船舶数量进行统计时,计算船舶间的最近会遇距离(distance to closest point of approach,DCPA)和最近会遇时间(time to closest point of approach,TCPA),初步筛选邻域内的噪声点;基于模糊综合评价模型计算船舶会遇风险,对邻域内的船舶进行二次筛选,实现船舶会遇态势的提取。结果表明:改进后的DBSCAN算法过滤掉传统DBSCAN算法识别到的非会遇局面,并且在同一会遇局面下的船舶数量均保持在4艘以内;输出的会遇船舶风险演变趋势对实际水域内高风险船舶的监控适用性较好,能有效辅助船舶避碰。所提识别模型对保障航行安全和提高海事监管效率具有重要意义。

结合载客热点和POI的出租车停车位划定方法

针对出租车随意停靠造成城市交通拥堵甚至交通事故的问题,利用成都实际区域的出租车GPS(Global Position System)数据和爬取的POI(Point of Interest)数据,使用DBSCAN(Density-Based Spatial Clustering of Application with Noise)聚类算法对上下客点进行聚类,得到出租车的载客热点,根据POI的类型划定载客热点区域的类型,对出租车不同时间的出行需求进行分析,进而划分出出租车的固定停车区域。研究结果表明,出租车固定停车区域的设定与出行者的出行需求有关,即将固定停车区域设置在出行者出行需求多的区域,可以满足出行者的不同出行需求。结合出租车载客热点和爬取POI数据划定固定停车区域的方法具有较高的实用性,可为城市交通安全方面提供理论和现实意义。

基于EOF-DBSCAN-GRU的分布式光伏集群出力预测方法研究

提出一种基于EOF-DBSCAN划分集群的改进统计升尺度的光伏集群出力预测建模方法。针对传统统计升尺度方法子集群中光伏电站出力特性不一致问题,通过皮尔逊相关系数和经验正交函数(EOF)优化特征空间,再根据密度聚类模型(DBSCAN)对区域内光伏电站划分集群,从而增强光伏电站聚类后集群出力特性的一致性。针对待预测日权重系数时间序列动态特性的提取、预测问题,提出一种基于动态时间规整(DTW)的相似日选取算法。最后利用循环神经网络(GRU)模型进行光伏电站出力预测。实验表明该集群预测方法的平均误差百分数(MAPE)约为6.33%,均方根误差(RMSE)约为13.93 kW,均方误差(MSE)为194.25 kW,通过实际光伏电站数据证明了所提方法的准确性和有效性。

基于改进DBSCAN和距离共识评估的分段点云去噪方法

针对点云数据中噪声点的剔除问题,提出了一种基于改进DBSCAN(density-based spatial clustering of applications with noise)算法的多尺度点云去噪方法。应用统计滤波对孤立离群点进行预筛选,去除点云中的大尺度噪声;对DBSCAN算法进行优化,减少算法时间复杂度和实现参数的自适应调整,以此将点云分为正常簇、疑似簇及异常簇,并立即去除异常簇;利用距离共识评估法对疑似簇进行精细判定,通过计算疑似点与其最近的正常点拟合表面之间的距离,判定其是否为异常,有效保持了数据的关键特征和模型敏感度。利用该方法对两个船体分段点云进行去噪,并与其他去噪算法进行对比,结果表明,该方法在去噪效率和特征保持方面具有优势,精确地保留了点云数据的几何特性。

中空铜纳米线的拉伸断裂分布与初始滑移分布的关系

构建了系列球形中空结构的纳米线(NW),采用分子动力学(MD)对每个模型300个不同初始态的样本开展拉伸形变模拟。并利用基于密度的噪声应用空间聚类(density-based spatial clustering of applications with noise,DBSCAN)机器学习算法,获得了初始滑移面的位置。基于大数据统计,分析了初始滑移位置分布以及断裂位置分布两者之间的相关性。研究结果表明:当内部中空半径较小时,断裂位置分布形成于塑性形变阶段,初始滑移分布与断裂位置分布之间无显著的相关性;但是对于脆性特征明显的大中空半径的NW,高能内表面诱导产生的滑移面迅速积累,产生颈缩并导致最终的断裂。因此当内部中空结构达到一定尺寸时初始滑移位置的分布与最终断裂位置的分布之间有明确的因果关系。

一种基于目标点云分布特性的动态聚类算法

激光雷达在自动驾驶系统的目标检测任务中发挥着重要作用,但其扫描机理会使得点云分布不均匀,常规聚类算法由于参数固定会导致较多的错误聚类。为解决该问题,该文以椭圆形状作为邻域空间,设计基于采样点位置的邻域自适应调整策略,提出一种基于目标点云分布特性的动态聚类算法。通过正确聚类、过聚类等综合结果评估算法的性能,在KITTI数据集上进行了数值分析得到算法参数,并在校园环境中进行了实车对比实验。结果表明:所提算法能减少基于密度的噪声应用空间聚类(DBSCAN)中固定邻域所造成的70.60%过聚类、49.76%欠聚类等错误结果,从而有效提高算法的综合聚类性能。

基于DBSCAN算法的树木分割与应用

为快速准确地提取地面三维激光扫描仪获取林分点云中的单株树木点云,提出一种基于密度的抗噪空间聚类(Density-Based Spatial Clustering of Application with Noise,DBSCAN)的树木分割算法。首先采用高斯滤波对林分点云去噪,在林分点云归一化的基础上对林分点云垂直分段,然后采用DBSCAN算法垂直分段聚类,再计算每个垂直分段中每个簇的中心点,根据簇中心点间的距离判定簇间的相邻关系,并由此匹配树干段点云,最后采用RANSAC(Random Sample Consensus)算法对树干段点云拟合直线,并根据点与拟合直线间的距离判定点的归属以实现树木分割。在郁闭度分别为中与高的林分中,所提算法的调和值F范围分别为0.88~0.99与0.72~0.74,基于距离判别的树木分割算法的F范围分别为0.84~0.90与0.73~0.79。所提算法在不同郁闭度的林分点云中均能有效分割单株树木点云,特别是在郁闭度为中的林分中有较好表现,可实现对林分点云的精确树木分割。

航空发动机滑油消耗率计算与预测方法

针对航空发动机滑油箱油量测量值易受多个参数影响导致滑油消耗率难以计算和预测的问题,提出了一种改进的滑油量数据提取规则和滑油消耗率预测方法。基于密度聚类算法(Density-based spatial clustering of applications with noise,DBSCAN)等方法对发动机数据进行了清洗,获取平稳飞行状态下滑油量数据。使用最小二乘法对滑油量进行拟合,得到了滑油消耗率,平均拟合优度达到了0.86。在此基础上,利用多层感知器(Multi-layer perception,MLP)建立了滑油消耗率与飞行状态参数之间的关系,预测结果与实际值的平均绝对百分比误差为1.15%。本文提出的方法能够满足实际工程需求,为评估航空发动机滑油系统的健康状况提供了可靠参考。

多维要素流视角下成渝城市群空间结构特征研究

随着交通、通讯设施的日益完善与经济的快速发展,城市间各类要素流动更为频繁并形成城市网络,促进城市动态“流”数据的分析成为区域空间结构研究新范式。相比单一要素流,多维要素流可以从更加综合的视角刻画城市群内部网络联系,识别城市群空间结构特征。本文通过集成百度迁徙、快递物流线路、百度指数、企业总部—分支、科技论文合作等多元地理流数据建立成渝城市群人流、物流、信息流、资金流、技术流及综合流网络,借助社会网络分析方法识别网络节点特征并结合位序—规模法则评估城市体系规模结构,利用核密度分析法识别多维要素流动主要廊道,结合优势流和DBSCAN聚类分析成渝城市群空间组团特征。结果表明:第一,在多维要素流网络中,各节点层级分化明显,成都市、重庆市是成渝城市群的两大核心,对多维要素流的集聚扩散能力突出,而其他城市普遍发育不足。第二,重庆市—成都市关联区间联系强度最高,成都市、重庆市与14个地级市组成的关联区间次之,14个地级市之间组成的关联区间最低,成渝发展主轴、成德绵乐城市带是要素流动的主要廊道。第三,在优势流约束下,成渝城市群内部形成成都—德阳—眉山、重庆—广安、南充—遂宁、内江—自贡—宜宾—泸州、乐山—雅安共5个空间聚类,其中南充—遂宁、内江—自贡—宜宾—泸州具备培育都市圈的潜力。结合本文分析结果和现有规划,建议将多维要素流网络中心度相对较高的绵阳、南充、宜宾作为次级中心城市培育,在重点发展成都都市圈、重庆都市圈的同时着力培育南充—遂宁、内自宜泸两大都市圈,促进绵阳市、雅安市、乐山市、达州市等圈群空隙城市差异化、特色化发展,强化宜宾—泸州—重庆沿江发展轴,逐步优化成渝城市群空间结构,形成区域协调发展新格局。

Spatial Distribution Pattern and Influencing Factors of Bed-and-breakfasts(B&Bs)from the Perspective of Urban-rural Differences:A Case Study of Jiaodong Peninsula,China

There are significant differences between urban and rural bed-and-breakfasts(B&Bs)in terms of customer positioning,economic strength and spatial carrier.Accurately identifying the differences in spatial characteristics and influencing factors of each type,is essential for creating urban and rural B&B agglomeration areas.This study used density-based spatial clustering of applications with noise(DBSCAN)and the multi-scale geographically weighted regression(MGWR)model to explore similarities and differences in the spatial distribution patterns and influencing factors for urban and rural B&Bs on the Jiaodong Peninsula of China from 2010 to 2022.The results showed that:1)both urban and rural B&Bs in Jiaodong Peninsula went through three stages:a slow start from 2010 to 2015,rapid development from 2015 to 2019,and hindered development from 2019 to 2022.However,urban B&Bs demonstrated a higher development speed and agglomeration intensity,leading to an increasingly evident trend of uneven development between the two sectors.2)The clustering scale of both urban and rural B&Bs continued to expand in terms of quantity and volume.Urban B&B clusters characterized by a limited number,but a higher likelihood of transitioning from low-level to high-level clusters.While the number of rural B&B clusters steadily increased over time,their clustering scale was comparatively lower than that of urban B&Bs,and they lacked the presence of high-level clustering.3)In terms of development direction,urban B&B clusters exhibited a relatively stable pattern and evolved into high-level clustering centers within the main urban areas.Conversely,rural B&Bs exhibited a more pronounced spatial diffusion effect,with clusters showing a trend of multi-center development along the coastline.4)Transport emerged as a common influencing factor for both urban and rural B&Bs,with the density of road network having the strongest explanatory power for their spatial distribution.In terms of differences,population agglomeration had a positive impact on the distribution of urban B&Bs and a negative effect on the distribution of rural B&Bs.Rural B&Bs clustering was more influenced by tourism resources compared with urban B&Bs,but increasing tourist stay duration remains an urgent issue to be addressed.The findings of this study could provide a more precise basis for government planning and management of urban and rural B&B agglomeration areas.

基于机器学习空间聚类的出租车停靠站点布局规划

针对出租车随意停靠给城市交通带来的负面影响,为规范出租车营运秩序、改善出租车营运环境和居民乘车条件,提出一种将出租车出行空间信息与机器学习算法相结合的出租车停靠站点布局规划方法。首先利用出租车GPS轨迹数据提取出租车出行起点,然后采用HDBSCAN聚类算法对起点进行空间密度聚类,形成聚类簇后以其中心点作为出租车停靠站点布局的备选点。最后,为验证所提方法的可行性和有效性,选取重庆市中心城区一土地利用类型丰富、人口密度高的典型区域进行案例分析。结果显示,107个备选点主要分布于商业中心区和居住集中区,与出租车出行高需求区域的空间分布基本吻合;布局的出租车停靠站点在300 m范围内的覆盖率达到76.0%,未覆盖区域主要为城市绿地和水体。研究表明,机器学习算法可实现出租车停靠站点的高效布局规划,但在规划和实施阶段,停靠站点的设置还应结合邻近区域的建成环境特点综合考虑。

Three-dimensional(3D)parametric measurements of individual gravels in the Gobi region using point cloud technique

Gobi spans a large area of China,surpassing the combined expanse of mobile dunes and semi-fixed dunes.Its presence significantly influences the movement of sand and dust.However,the complex origins and diverse materials constituting the Gobi result in notable differences in saltation processes across various Gobi surfaces.It is challenging to describe these processes according to a uniform morphology.Therefore,it becomes imperative to articulate surface characteristics through parameters such as the three-dimensional(3D)size and shape of gravel.Collecting morphology information for Gobi gravels is essential for studying its genesis and sand saltation.To enhance the efficiency and information yield of gravel parameter measurements,this study conducted field experiments in the Gobi region across Dunhuang City,Guazhou County,and Yumen City(administrated by Jiuquan City),Gansu Province,China in March 2023.A research framework and methodology for measuring 3D parameters of gravel using point cloud were developed,alongside improved calculation formulas for 3D parameters including gravel grain size,volume,flatness,roundness,sphericity,and equivalent grain size.Leveraging multi-view geometry technology for 3D reconstruction allowed for establishing an optimal data acquisition scheme characterized by high point cloud reconstruction efficiency and clear quality.Additionally,the proposed methodology incorporated point cloud clustering,segmentation,and filtering techniques to isolate individual gravel point clouds.Advanced point cloud algorithms,including the Oriented Bounding Box(OBB),point cloud slicing method,and point cloud triangulation,were then deployed to calculate the 3D parameters of individual gravels.These systematic processes allow precise and detailed characterization of individual gravels.For gravel grain size and volume,the correlation coefficients between point cloud and manual measurements all exceeded 0.9000,confirming the feasibility of the proposed methodology for measuring 3D parameters of individual gravels.The proposed workflow yields accurate calculations of relevant parameters for Gobi gravels,providing essential data support for subsequent studies on Gobi environments.

基于DBSCAN聚类算法的毕星团成员星辨认

疏散星团[1]在天文学和天文物理学的研究中至关重要,对其成员星的正确判断是所有研究工作的基础。成员星识别的可靠性随着天体测量技术的不断发展,而变得愈发重要。本文运用DBSCAN聚类算法,实现毕星团成员星认定问题的分析与研究。通过色指数与温度公式求出各个侯选星成员星的温度。以绝对星等为纵坐标,将其成员星的赫罗图作为恒星表面温度的横坐标,对筛选出的毕星团成员星体绘制了一幅赫罗图。

基于多维指标关联的物联网装备异常预测方法

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