6,692 research outputs found
A Short Survey on Data Clustering Algorithms
With rapidly increasing data, clustering algorithms are important tools for
data analytics in modern research. They have been successfully applied to a
wide range of domains; for instance, bioinformatics, speech recognition, and
financial analysis. Formally speaking, given a set of data instances, a
clustering algorithm is expected to divide the set of data instances into the
subsets which maximize the intra-subset similarity and inter-subset
dissimilarity, where a similarity measure is defined beforehand. In this work,
the state-of-the-arts clustering algorithms are reviewed from design concept to
methodology; Different clustering paradigms are discussed. Advanced clustering
algorithms are also discussed. After that, the existing clustering evaluation
metrics are reviewed. A summary with future insights is provided at the end
Multiple Imputation Ensembles (MIE) for dealing with missing data
Missing data is a significant issue in many real-world datasets, yet there are no robust methods for dealing with it appropriately. In this paper, we propose a robust approach to dealing with missing data in classification problems: Multiple Imputation Ensembles (MIE). Our method integrates two approaches: multiple imputation and ensemble methods and compares two types of ensembles: bagging and stacking. We also propose a robust experimental set-up using 20 benchmark datasets from the UCI machine learning repository. For each dataset, we introduce increasing amounts of data Missing Completely at Random. Firstly, we use a number of single/multiple imputation methods to recover the missing values and then ensemble a number of different classifiers built on the imputed data. We assess the quality of the imputation by using dissimilarity measures. We also evaluate the MIE performance by comparing classification accuracy on the complete and imputed data. Furthermore, we use the accuracy of simple imputation as a benchmark for comparison. We find that our proposed approach combining multiple imputation with ensemble techniques outperform others, particularly as missing data increases
Learning Task Relatedness in Multi-Task Learning for Images in Context
Multimedia applications often require concurrent solutions to multiple tasks.
These tasks hold clues to each-others solutions, however as these relations can
be complex this remains a rarely utilized property. When task relations are
explicitly defined based on domain knowledge multi-task learning (MTL) offers
such concurrent solutions, while exploiting relatedness between multiple tasks
performed over the same dataset. In most cases however, this relatedness is not
explicitly defined and the domain expert knowledge that defines it is not
available. To address this issue, we introduce Selective Sharing, a method that
learns the inter-task relatedness from secondary latent features while the
model trains. Using this insight, we can automatically group tasks and allow
them to share knowledge in a mutually beneficial way. We support our method
with experiments on 5 datasets in classification, regression, and ranking tasks
and compare to strong baselines and state-of-the-art approaches showing a
consistent improvement in terms of accuracy and parameter counts. In addition,
we perform an activation region analysis showing how Selective Sharing affects
the learned representation.Comment: To appear in ICMR 2019 (Oral + Lightning Talk + Poster
Simultaneous Coherent Structure Coloring facilitates interpretable clustering of scientific data by amplifying dissimilarity
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 three 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
Clustering files of chemical structures using the Szekely-Rizzo generalization of Ward's method
Ward's method is extensively used for clustering chemical structures represented by 2D fingerprints. This paper compares Ward clusterings of 14 datasets (containing between 278 and 4332 molecules) with those obtained using the Szekely–Rizzo clustering method, a generalization of Ward's method. The clusters resulting from these two methods were evaluated by the extent to which the various classifications were able to group active molecules together, using a novel criterion of clustering effectiveness. Analysis of a total of 1400 classifications (Ward and Székely–Rizzo clustering methods, 14 different datasets, 5 different fingerprints and 10 different distance coefficients) demonstrated the general superiority of the Székely–Rizzo method. The distance coefficient first described by Soergel performed extremely well in these experiments, and this was also the case when it was used in simulated virtual screening experiments
IDENTIFICATION OF COVER SONGS USING INFORMATION THEORETIC MEASURES OF SIMILARITY
13 pages, 5 figures, 4 tables. v3: Accepted version13 pages, 5 figures, 4 tables. v3: Accepted version13 pages, 5 figures, 4 tables. v3: Accepted versio
Identification of diverse database subsets using property-based and fragment-based molecular descriptions
This paper reports a comparison of calculated molecular properties and of 2D fragment bit-strings when used for the selection of structurally diverse subsets of a file of 44295 compounds. MaxMin dissimilarity-based selection and k-means cluster-based selection are used to select subsets containing between 1% and 20% of the file. Investigation of the numbers of bioactive molecules in the selected subsets suggest: that the MaxMin subsets are noticeably superior to the k-means subsets; that the property-based descriptors are marginally superior to the fragment-based descriptors; and that both approaches are noticeably superior to random selection
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