Classifying sequences by the optimized dissimilarity space embedding approach: a case study on the solubility analysis of the E. coli proteome

We evaluate a version of the recently-proposed classification system named Optimized Dissimilarity Space Embedding (ODSE) that operates in the input space of sequences of generic objects. The ODSE system has been originally presented as a classification system for patterns represented as labeled graphs. However, since ODSE is founded on the dissimilarity space representation of the input data, the classifier can be easily adapted to any input domain where it is possible to define a meaningful dissimilarity measure. Here we demonstrate the effectiveness of the ODSE classifier for sequences by considering an application dealing with the recognition of the solubility degree of the Escherichia coli proteome. Solubility, or analogously aggregation propensity, is an important property of protein molecules, which is intimately related to the mechanisms underlying the chemico-physical process of folding. Each protein of our dataset is initially associated with a solubility degree and it is represented as a sequence of symbols, denoting the 20 amino acid residues. The herein obtained computational results, which we stress that have been achieved with no context-dependent tuning of the ODSE system, confirm the validity and generality of the ODSE-based approach for structured data classification.Comment: 10 pages, 49 reference

Graph ambiguity

In this paper, we propose a rigorous way to define the concept of ambiguity in the domain of graphs. In past studies, the classical definition of ambiguity has been derived starting from fuzzy set and fuzzy information theories. Our aim is to show that also in the domain of the graphs it is possible to derive a formulation able to capture the same semantic and mathematical concept. To strengthen the theoretical results, we discuss the application of the graph ambiguity concept to the graph classification setting, conceiving a new kind of inexact graph matching procedure. The results prove that the graph ambiguity concept is a characterizing and discriminative property of graphs. (C) 2013 Elsevier B.V. All rights reserved

Designing labeled graph classifiers by exploiting the R\'enyi entropy of the dissimilarity representation

Representing patterns as labeled graphs is becoming increasingly common in the broad field of computational intelligence. Accordingly, a wide repertoire of pattern recognition tools, such as classifiers and knowledge discovery procedures, are nowadays available and tested for various datasets of labeled graphs. However, the design of effective learning procedures operating in the space of labeled graphs is still a challenging problem, especially from the computational complexity viewpoint. In this paper, we present a major improvement of a general-purpose classifier for graphs, which is conceived on an interplay between dissimilarity representation, clustering, information-theoretic techniques, and evolutionary optimization algorithms. The improvement focuses on a specific key subroutine devised to compress the input data. We prove different theorems which are fundamental to the setting of the parameters controlling such a compression operation. We demonstrate the effectiveness of the resulting classifier by benchmarking the developed variants on well-known datasets of labeled graphs, considering as distinct performance indicators the classification accuracy, computing time, and parsimony in terms of structural complexity of the synthesized classification models. The results show state-of-the-art standards in terms of test set accuracy and a considerable speed-up for what concerns the computing time.Comment: Revised versio

A kernel-based framework for learning graded relations from data

Driven by a large number of potential applications in areas like bioinformatics, information retrieval and social network analysis, the problem setting of inferring relations between pairs of data objects has recently been investigated quite intensively in the machine learning community. To this end, current approaches typically consider datasets containing crisp relations, so that standard classification methods can be adopted. However, relations between objects like similarities and preferences are often expressed in a graded manner in real-world applications. A general kernel-based framework for learning relations from data is introduced here. It extends existing approaches because both crisp and graded relations are considered, and it unifies existing approaches because different types of graded relations can be modeled, including symmetric and reciprocal relations. This framework establishes important links between recent developments in fuzzy set theory and machine learning. Its usefulness is demonstrated through various experiments on synthetic and real-world data.Comment: This work has been submitted to the IEEE for possible publication. Copyright may be transferred without notice, after which this version may no longer be accessibl

Toward a multilevel representation of protein molecules: comparative approaches to the aggregation/folding propensity problem

This paper builds upon the fundamental work of Niwa et al. [34], which provides the unique possibility to analyze the relative aggregation/folding propensity of the elements of the entire Escherichia coli (E. coli) proteome in a cell-free standardized microenvironment. The hardness of the problem comes from the superposition between the driving forces of intra- and inter-molecule interactions and it is mirrored by the evidences of shift from folding to aggregation phenotypes by single-point mutations [10]. Here we apply several state-of-the-art classification methods coming from the field of structural pattern recognition, with the aim to compare different representations of the same proteins gathered from the Niwa et al. data base; such representations include sequences and labeled (contact) graphs enriched with chemico-physical attributes. By this comparison, we are able to identify also some interesting general properties of proteins. Notably, (i) we suggest a threshold around 250 residues discriminating "easily foldable" from "hardly foldable" molecules consistent with other independent experiments, and (ii) we highlight the relevance of contact graph spectra for folding behavior discrimination and characterization of the E. coli solubility data. The soundness of the experimental results presented in this paper is proved by the statistically relevant relationships discovered among the chemico-physical description of proteins and the developed cost matrix of substitution used in the various discrimination systems.Comment: 17 pages, 3 figures, 46 reference

Data granulation by the principles of uncertainty

Researches in granular modeling produced a variety of mathematical models, such as intervals, (higher-order) fuzzy sets, rough sets, and shadowed sets, which are all suitable to characterize the so-called information granules. Modeling of the input data uncertainty is recognized as a crucial aspect in information granulation. Moreover, the uncertainty is a well-studied concept in many mathematical settings, such as those of probability theory, fuzzy set theory, and possibility theory. This fact suggests that an appropriate quantification of the uncertainty expressed by the information granule model could be used to define an invariant property, to be exploited in practical situations of information granulation. In this perspective, a procedure of information granulation is effective if the uncertainty conveyed by the synthesized information granule is in a monotonically increasing relation with the uncertainty of the input data. In this paper, we present a data granulation framework that elaborates over the principles of uncertainty introduced by Klir. Being the uncertainty a mesoscopic descriptor of systems and data, it is possible to apply such principles regardless of the input data type and the specific mathematical setting adopted for the information granules. The proposed framework is conceived (i) to offer a guideline for the synthesis of information granules and (ii) to build a groundwork to compare and quantitatively judge over different data granulation procedures. To provide a suitable case study, we introduce a new data granulation technique based on the minimum sum of distances, which is designed to generate type-2 fuzzy sets. We analyze the procedure by performing different experiments on two distinct data types: feature vectors and labeled graphs. Results show that the uncertainty of the input data is suitably conveyed by the generated type-2 fuzzy set models.Comment: 16 pages, 9 figures, 52 reference