k-Nearest Neighbour Classifiers: 2nd Edition (with Python examples)

Perhaps the most straightforward classifier in the arsenal or machine learning techniques is the Nearest Neighbour Classifier -- classification is achieved by identifying the nearest neighbours to a query example and using those neighbours to determine the class of the query. This approach to classification is of particular importance because issues of poor run-time performance is not such a problem these days with the computational power that is available. This paper presents an overview of techniques for Nearest Neighbour classification focusing on; mechanisms for assessing similarity (distance), computational issues in identifying nearest neighbours and mechanisms for reducing the dimension of the data. This paper is the second edition of a paper previously published as a technical report. Sections on similarity measures for time-series, retrieval speed-up and intrinsic dimensionality have been added. An Appendix is included providing access to Python code for the key methods.Comment: 22 pages, 15 figures: An updated edition of an older tutorial on kN

Identifying hidden contexts

In this study we investigate how to identify hidden contexts from the data in classification tasks. Contexts are artifacts in the data, which do not predict the class label directly. For instance, in speech recognition task speakers might have different accents, which do not directly discriminate between the spoken words. Identifying hidden contexts is considered as data preprocessing task, which can help to build more accurate classifiers, tailored for particular contexts and give an insight into the data structure. We present three techniques to identify hidden contexts, which hide class label information from the input data and partition it using clustering techniques. We form a collection of performance measures to ensure that the resulting contexts are valid. We evaluate the performance of the proposed techniques on thirty real datasets. We present a case study illustrating how the identified contexts can be used to build specialized more accurate classifiers

LLAMA: Leveraging Learning to Automatically Manage Algorithms

Algorithm portfolio and selection approaches have achieved remarkable improvements over single solvers. However, the implementation of such systems is often highly customised and specific to the problem domain. This makes it difficult for researchers to explore different techniques for their specific problems. We present LLAMA, a modular and extensible toolkit implemented as an R package that facilitates the exploration of a range of different portfolio techniques on any problem domain. It implements the algorithm selection approaches most commonly used in the literature and leverages the extensive library of machine learning algorithms and techniques in R. We describe the current capabilities and limitations of the toolkit and illustrate its usage on a set of example SAT problems

A Multiple Classifier System Identifies Novel Cannabinoid CB2 Receptor Ligands

open access articleDrugs have become an essential part of our lives due to their ability to improve people’s health and quality of life. However, for many diseases, approved drugs are not yet available or existing drugs have undesirable side effects, making the pharmaceutical industry strive to discover new drugs and active compounds. The development of drugs is an expensive process, which typically starts with the detection of candidate molecules (screening) for an identified protein target. To this end, the use of high-performance screening techniques has become a critical issue in order to palliate the high costs. Therefore, the popularity of computer-based screening (often called virtual screening or in-silico screening) has rapidly increased during the last decade. A wide variety of Machine Learning (ML) techniques has been used in conjunction with chemical structure and physicochemical properties for screening purposes including (i) simple classifiers, (ii) ensemble methods, and more recently (iii) Multiple Classifier Systems (MCS). In this work, we apply an MCS for virtual screening (D2-MCS) using circular fingerprints. We applied our technique to a dataset of cannabinoid CB2 ligands obtained from the ChEMBL database. The HTS collection of Enamine (1.834.362 compounds), was virtually screened to identify 48.432 potential active molecules using D2-MCS. This list was subsequently clustered based on circular fingerprints and from each cluster, the most active compound was maintained. From these, the top 60 were kept, and 21 novel compounds were purchased. Experimental validation confirmed six highly active hits (>50% displacement at 10 μM and subsequent Ki determination) and an additional five medium active hits (>25% displacement at 10 μM). D2-MCS hence provided a hit rate of 29% for highly active compounds and an overall hit rate of 52%