Ensembles of Randomized Time Series Shapelets Provide Improved Accuracy while Reducing Computational Costs

Shapelets are discriminative time series subsequences that allow generation of interpretable classification models, which provide faster and generally better classification than the nearest neighbor approach. However, the shapelet discovery process requires the evaluation of all possible subsequences of all time series in the training set, making it extremely computation intensive. Consequently, shapelet discovery for large time series datasets quickly becomes intractable. A number of improvements have been proposed to reduce the training time. These techniques use approximation or discretization and often lead to reduced classification accuracy compared to the exact method. We are proposing the use of ensembles of shapelet-based classifiers obtained using random sampling of the shapelet candidates. Using random sampling reduces the number of evaluated candidates and consequently the required computational cost, while the classification accuracy of the resulting models is also not significantly different than that of the exact algorithm. The combination of randomized classifiers rectifies the inaccuracies of individual models because of the diversity of the solutions. Based on the experiments performed, it is shown that the proposed approach of using an ensemble of inexpensive classifiers provides better classification accuracy compared to the exact method at a significantly lesser computational cost

Alternating model trees

Model tree induction is a popular method for tackling regression problems requiring interpretable models. Model trees are decision trees with multiple linear regression models at the leaf nodes. In this paper, we propose a method for growing alternating model trees, a form of option tree for regression problems. The motivation is that alternating decision trees achieve high accuracy in classification problems because they represent an ensemble classifier as a single tree structure. As in alternating decision trees for classifi-cation, our alternating model trees for regression contain splitter and prediction nodes, but we use simple linear regression functions as opposed to constant predictors at the prediction nodes. Moreover, additive regression using forward stagewise modeling is applied to grow the tree rather than a boosting algorithm. The size of the tree is determined using cross-validation. Our empirical results show that alternating model trees achieve significantly lower squared error than standard model trees on several regression datasets

Online estimation of discrete densities using classifier chains

We propose an approach to estimate a discrete joint density online, that is, the algorithm is only provided the current example, its current estimate, and a limited amount of memory. To design an online estimator for discrete densities, we use classifier chains to model dependencies among features. Each classifier in the chain estimates the probability of one particular feature. Because a single chain may not provide a reliable estimate, we also consider ensembles of classifier chains. Our experiments on synthetic data show that the approach is feasible and the estimated densities approach the true, known distribution with increasing amounts of data

Challenges and Opportunities in Social Science Research Data Management

Pre-print of paper to be published in the proceedings (http://dgd.de/pub_onlinetagung.aspx) of the conference "Semantic Web & Linked Data - Elemente zukünftiger Informationsinfrastrukturen" (1. DGI-Konferenz, 62. DGI Jahrestagung), held in Frankfurt, Germany from Oct. 7-9, 2010 (http://www.dgi-konferenz.de).With the necessity for developing better methods for the discovery and access of available research data, mounting pressure from funding agencies to make and keep research data accessible for the long term, and the complexity of the relationships of different types and formats of files involved in many studies, social science research data management has emerged as an area of multiple challenges and opportunities for information professionals

Data Quality in Predictive Toxicology: Identification of Chemical Structures and Calculation of Chemical Descriptors

Every technique for toxicity prediction and for the detection of structure–activity relationships relies on the accurate estimation and representation of chemical and toxicologic properties. In this paper we discuss the potential sources of errors associated with the identification of compounds, the representation of their structures, and the calculation of chemical descriptors. It is based on a case study where machine learning techniques were applied to data from noncongeneric compounds and a complex toxicologic end point (carcinogenicity). We propose methods applicable to the routine quality control of large chemical datasets, but our main intention is to raise awareness about this topic and to open a discussion about quality assurance in predictive toxicology. The accuracy and reproducibility of toxicity data will be reported in another paper

Fast conditional density estimation for quantitative structure-activity relationships

Many methods for quantitative structure-activity relationships (QSARs) deliver point estimates only, without quantifying the uncertainty inherent in the prediction. One way to quantify the uncertainy of a QSAR prediction is to predict the conditional density of the activity given the structure instead of a point estimate. If a conditional density estimate is available, it is easy to derive prediction intervals of activities. In this paper, we experimentally evaluate and compare three methods for conditional density estimation for their suitability in QSAR modeling. In contrast to traditional methods for conditional density estimation, they are based on generic machine learning schemes, more specifically, class probability estimators. Our experiments show that a kernel estimator based on class probability estimates from a random forest classifier is highly competitive with Gaussian process regression, while taking only a fraction of the time for training. Therefore, generic machine-learning based methods for conditional density estimation may be a good and fast option for quantifying uncertainty in QSAR modeling.http://www.aaai.org/ocs/index.php/AAAI/AAAI10/paper/view/181

A study of hierarchical and flat classification of proteins

Automatic classification of proteins using machine learning is an important problem that has received significant attention in the literature. One feature of this problem is that expert-defined hierarchies of protein classes exist and can potentially be exploited to improve classification performance. In this article we investigate empirically whether this is the case for two such hierarchies. We compare multi-class classification techniques that exploit the information in those class hierarchies and those that do not, using logistic regression, decision trees, bagged decision trees, and support vector machines as the underlying base learners. In particular, we compare hierarchical and flat variants of ensembles of nested dichotomies. The latter have been shown to deliver strong classification performance in multi-class settings. We present experimental results for synthetic, fold recognition, enzyme classification, and remote homology detection data. Our results show that exploiting the class hierarchy improves performance on the synthetic data, but not in the case of the protein classification problems. Based on this we recommend that strong flat multi-class methods be used as a baseline to establish the benefit of exploiting class hierarchies in this area