Existing methods that aim to automatically cluster data into physically meaningful subsets typically require assumptions regarding the number, size, or shape of the coherent subgroups. We present a new method, simultaneous Coherent Structure Coloring (sCSC), which accomplishes the task of unsupervised clustering without a priori guidance regarding the underlying structure of the data. To illustrate the versatility of the method, we apply it to frontier physics problems at vastly different temporal and spatial scales: in a theoretical model of geophysical fluid dynamics, in laboratory measurements of vortex ring formation and entrainment, and in atomistic simulation of the Protein G system. The theoretical flow involves sparse sampling of non-equilibrium dynamics, where this new technique can find and characterize the structures that govern fluid transport using two orders of magnitude less data than required by existing methods. Application of the method to empirical measurements of vortex formation leads to the discovery of a well defined region in which vortex ring entrainment occurs, with potential implications ranging from flow control to cardiovascular diagnostics. Finally, the protein folding example demonstrates a data-rich application governed by equilibrium dynamics, where the technique in this manuscript automatically discovers the hierarchy of distinct processes that govern protein folding and clusters protein configurations accordingly. We anticipate straightforward translation to many other fields where existing analysis tools , such as k-means and traditional hierarchical clustering, require ad hoc assumptions on the data structure or lack the interpretability of the present method . The method is also potentially generalizable to fields where the underlying processes are less accessible, such as genomics and neuroscience.
The clustering of data into physically meaningful subsets often requires assumptions regarding the number, size, or shape of the subgroups. Here, we present a new method, simultaneous Coherent Structure Coloring (sCSC), which accomplishes the task of unsupervised clustering without a priori guidance regarding the underlying structure of the data. sCSC performs a sequence of binary splittings on the dataset such that the most dissimilar data points are required to be in separate clusters. To achieve this, we obtain a set of orthogonal coordinates along which dissimilarity in the dataset is maximized from a generalized eigenvalue problem based on the pairwise dissimilarity between the data points to be clustered. This sequence of bifurcations produces a binary tree representation of the system, from which the number of clusters in the data and their interrelationships naturally emerge. To illustrate the effectiveness of the method in the absence of a priori assumptions we apply it to two exemplary problems in fluid dynamics. Then, we illustrate its capacity for interpretability using a high-dimensional protein folding simulation dataset. While we restrict our examples to dynamical physical systems in this work, we anticipate straightforward translation to other fields where existing analysis tools require ad hoc assumptions on the data structure , lack the interpretability of the present method , or in which the underlying processes are less accessible, such as genomics and neuroscience.
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To illustrate the versatility of the method, we apply it to frontier physics problems at vastly different temporal and spatial scales: in a theoretical model of geophysical fluid dynamics, in laboratory measurements of vortex ring formation and entrainment, and in atomistic simulation of the Protein G system. The theoretical flow involves sparse sampling of non-equilibrium dynamics, where this new technique can find and characterize the structures that govern fluid transport using two orders of magnitude less data than required by existing methods. Application
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