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Journal ArticleDOI

Fuzzy spectral clustering by PCCA+: application to Markov state models and data classification

TLDR
It is demonstrated in this paper that PCCA+ always delivers an optimal fuzzy clustering for nearly uncoupled, not necessarily reversible, Markov chains with transition states.
Abstract
Given a row-stochastic matrix describing pairwise similarities between data objects, spectral clustering makes use of the eigenvectors of this matrix to perform dimensionality reduction for clustering in fewer dimensions. One example from this class of algorithms is the Robust Perron Cluster Analysis (PCCA+), which delivers a fuzzy clustering. Originally developed for clustering the state space of Markov chains, the method became popular as a versatile tool for general data classification problems. The robustness of PCCA+, however, cannot be explained by previous perturbation results, because the matrices in typical applications do not comply with the two main requirements: reversibility and nearly decomposability. We therefore demonstrate in this paper that PCCA+ always delivers an optimal fuzzy clustering for nearly uncoupled, not necessarily reversible, Markov chains with transition states.

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Citations
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Posted ContentDOI

Investigating the conformational ensembles of intrinsically-disordered proteins with a simple physics-based model

TL;DR: The role of generic attractions, electrostatics and side-chain sterics are clarified, while providing a foundation for developing efficient models for IDPs that retain an accurate description of the hierarchy of conformational dynamics, which is nontrivially influenced by interactions with surrounding proteins and solvent molecules.
Journal ArticleDOI

Kinetic network models to study molecular self-assembly in the wake of machine learning

TL;DR: In this paper , the authors discuss several major challenges of applying kinetic network models to study self-assembly and review the recent development of machine learning approaches to address these challenges, and propose a path lumping algorithm to group numerous transition pathways obtained from transition path theory into metastable path channels according to their kinetic similarity.
Journal ArticleDOI

Structural characterization of synthetic peptides using electrospray ion mobility spectrometry and molecular dynamics simulations

TL;DR: In this article, the authors used ionization ionization-ion mobility spectrometry for the determination of collision cross sections (CCS) of 25 synthetically produced peptides in the mass range between 540-3310 Da.
Proceedings ArticleDOI

A weight learning technique for cursive handwritten text categorization with fuzzy confusion matirx

TL;DR: A fuzzy confusion matrix based cursive handwritten text categorization has been implemented and has been used to measure several performance metrics with Holdout method which are satisfactory.

The generating structure of spatial conformation dynamics

TL;DR: In this article, a new approximation method for the transfer operator of a momentum-averaged Langevin equation is proposed. But it is not shown to possess a generator-like analytic structure despite not forming a time-semigroup.
References
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Book

Perturbation theory for linear operators

Tosio Kato
TL;DR: The monograph by T Kato as discussed by the authors is an excellent reference work in the theory of linear operators in Banach and Hilbert spaces and is a thoroughly worthwhile reference work both for graduate students in functional analysis as well as for researchers in perturbation, spectral, and scattering theory.
Journal ArticleDOI

Normalized cuts and image segmentation

TL;DR: This work treats image segmentation as a graph partitioning problem and proposes a novel global criterion, the normalized cut, for segmenting the graph, which measures both the total dissimilarity between the different groups as well as the total similarity within the groups.
Journal ArticleDOI

A tutorial on spectral clustering

TL;DR: In this article, the authors present the most common spectral clustering algorithms, and derive those algorithms from scratch by several different approaches, and discuss the advantages and disadvantages of these algorithms.
Proceedings Article

On Spectral Clustering: Analysis and an algorithm

TL;DR: A simple spectral clustering algorithm that can be implemented using a few lines of Matlab is presented, and tools from matrix perturbation theory are used to analyze the algorithm, and give conditions under which it can be expected to do well.
Journal ArticleDOI

Laplacian Eigenmaps for dimensionality reduction and data representation

TL;DR: In this article, the authors proposed a geometrically motivated algorithm for representing high-dimensional data, based on the correspondence between the graph Laplacian, the Laplace Beltrami operator on the manifold and the connections to the heat equation.
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