Molecular dynamics multidimensional scaling
Molecular dynamics multidimensional scaling
复制标题
DOI：
10.1016/j.physleta.2009.04.007
复制
发表时间：
2009-05-25
影响因子：
2.6
通讯作者：
Andrecut, M.
中科院分区：
文献类型：
--
作者：
Andrecut, M.
我们讨论了一个分子动力学方法的问题，多维尺度，这是一种统计方法，用于可视化的多维数据中的相异之处。来自高维数据集合的对象对之间的不相似性的数值估计通过低维视觉表示中的对应对象对之间的距离来近似。这种近似的质量表示为能量函数，它产生最小值的最佳排列。我们展示了如何使用分子动力学方法有效地计算这种最佳安排。数值计算结果表明，所提出的分子动力学方法比模拟退火方法更精确，且计算速度约快一个数量级。(C)2009爱思唯尔有限公司版权所有。
We discuss a molecular dynamics approach to the problem of multidimensional scaling, which is a statistical method used for the visualization of dissimilarities in multidimensional data. Numerical estimates of dissimilarities between pairs of objects from a high dimensional data collection are approximated by distances between corresponding pairs of objects in a low dimensional visual representation. The quality of this approximation is expressed as an energy function, which yields the optimal arrangement at its minimum. We show how this optimal arrangement can be efficiently computed using the molecular dynamics approach. The numerical estimates show that the proposed molecular dynamics method is more accurate and about an order of magnitude faster than the simulated annealing method. (C) 2009 Elsevier B.V. All rights reserved.