Important information concerning a multivariate data set, such as clusters and modal regions, is contained in the derivatives of the probability density function. Despite this importance, nonparametric estimation of higher order derivatives of the density functions have received only relatively scant attention. Kernel estimators of density functions are widely used as they exhibit excellent theoretical and practical properties, though their generalization to density derivatives has progressed more slowly due to the mathematical intractabilities encountered in the crucial problem of bandwidth (or smoothing parameter) selection. This paper presents the first fully automatic, data-based bandwidth selectors for multivariate kernel density derivative estimators. This is achieved by synthesizing recent advances in matrix analytic theory which allow mathematically and computationally tractable representations of higher order derivatives of multivariate vector valued functions. The theoretical asymptotic properties as well as the finite sample behaviour of the proposed selectors are studied. {In addition, we explore in detail the applications of the new data-driven methods for two other statistical problems: clustering and bump hunting. The introduced techniques are combined with the mean shift algorithm to develop novel automatic, nonparametric clustering procedures which are shown to outperform mixture-model cluster analysis and other recent nonparametric approaches in practice. Furthermore, the advantage of the use of smoothing parameters designed for density derivative estimation for feature significance analysis for bump hunting is illustrated with a real data example.

Our study is broadly motivated by questions in high-dimensional learning. As is well known, learning in high dimensions is feasible only if the data distribution satisfies suitable prior assumptions. One such assumption is that the data distribution lies on, or is close to, a low-dimensional set embedded in a high dimensional space, for instance a low dimensional manifold. This latter assumption has proved to be useful in practice, as well as amenable to theoretical analysis, and it has led to a significant amount of recent work. Starting from [29, 40, 7], this set of ideas, broadly referred to as manifold learning, has been applied to a variety of problems from supervised [42] and semi-supervised learning [8], to clustering [45] and dimensionality reduction [7], to name a few. Interestingly, the problem of learning the manifold itself has received less attention: given samples from a d-manifold M embedded in some ambient space X, the problem is to learn a set that approximates M in a suitable sense. This problem has been considered in computational geometry, but in a setting in which typically the manifold is a hyper-surface in a low-dimensional space (e.g.

In many practical applications of clustering, the objects to be clustered evolve over time, and a clustering result is desired at each time step. In such applications, evolutionary clustering typically outperforms traditional static clustering by producing clustering results that reflect long-term trends while being robust to short-term variations. Several evolutionary clustering algorithms have recently been proposed, often by adding a temporal smoothness penalty to the cost function of a static clustering method. In this paper, we introduce a different approach to evolutionary clustering by accurately tracking the time-varying proximities between objects followed by static clustering. We present an evolutionary clustering framework that adaptively estimates the optimal smoothing parameter using shrinkage estimation, a statistical approach that improves a naive estimate using additional information. The proposed framework can be used to extend a variety of static clustering algorithms, including hierarchical, k-means, and spectral clustering, into evolutionary clustering algorithms. Experiments on synthetic and real data sets indicate that the proposed framework outperforms static clustering and existing evolutionary clustering algorithms in many scenarios.

The performance of stochastic gradient descent (SGD) depends critically on how learning rates are tuned and decreased over time. We propose a method to automatically adjust multiple learning rates so as to minimize the expected error at any one time. The method relies on local gradient variations across samples. In our approach, learning rates can increase as well as decrease, making it suitable for non-stationary problems. Using a number of convex and non-convex learning tasks, we show that the resulting algorithm matches the performance of SGD or other adaptive approaches with their best settings obtained through systematic search, and effectively removes the need for learning rate tuning.

When using deep, multi-layered architectures to build generative models of data, it is difficult to train all layers at once. We propose a layer-wise training procedure admitting a performance guarantee compared to the global optimum. It is based on an optimistic proxy of future performance, the best latent marginal. We interpret auto-encoders in this setting as generative models, by showing that they train a lower bound of this criterion. We test the new learning procedure against a state of the art method (stacked RBMs), and find it to improve performance. Both theory and experiments highlight the importance, when training deep architectures, of using an inference model (from data to hidden variables) richer than the generative model (from hidden variables to data).

Masashi Sugiyama Department of Computer Science Tokyo Institute of Technology Tokyo 152-8552, Japan sugi@cs.titech.ac.jp Abstract Hidden Markov models and their variants are the predominant sequential classification method in such domains as speech recognition, bioinformatics and natural language processing. Being generative rather than discriminative models, however, their classification performance is a drawback. In this paper we apply ideas from the field of density ratio estimation to bypass the difficult step of learning likelihood functions in HMMs. By reformulating inference and model fitting in terms of density ratios and applying a fast kernel-based estimation method, we show that it is possible to obtain a striking increase in discriminative performance while retaining the probabilistic qualities of the HMM. We demonstrate experimentally that this formulation makes more efficient use of training data than alternative approaches. 1 Introduction Inference of a sequence of estimated classes from a sequence of noisy observations is fundamental in many applications. The hidden Markov model (HMM) and its variants are the usual methods employed to do this, and have been used with conspicuous success in such domains as speech recognition, bioinformatics and natural language processing. As well as being computationally efficient, they are a popular choice due to their intuitive probabilistic interpretation.

The application of machine learning to bioinformatics problems is well established. Less well understood is the application of bioinformatics techniques to machine learning and, in particular, the representation of non-biological data as biosequences. The aim of this paper is to explore the effects of giving amino acid representation to problematic machine learning data and to evaluate the benefits of supplementing traditional machine learning with bioinformatics tools and techniques. The signatures of 60 computer viruses and 60 computer worms were converted into amino acid representations and first multiply aligned separately to identify conserved regions across different families within each class (virus and worm). This was followed by a second alignment of all 120 aligned signatures together so that non-conserved regions were identified prior to input to a number of machine learning techniques. Differences in length between virus and worm signatures after the first alignment were resolved by the second alignment. Our first set of experiments indicates that representing computer malware signatures as amino acid sequences followed by alignment leads to greater classification and prediction accuracy. Our second set of experiments indicates that checking the results of data mining from artificial virus and worm data against known proteins can lead to generalizations being made from the domain of naturally occurring proteins to malware signatures. However, further work is needed to determine the advantages and disadvantages of different representations and sequence alignment methods for handling problematic machine learning data.

This paper works through the optimization of a real world planning problem, with a combination of a generative planning tool and an influence diagram solver. The problem is taken from an existing application in the domain of oil spill emergency response. The planning agent manages constraints that order sets of feasible equipment employment actions. This is mapped at an intermediate level of abstraction onto an influence diagram. In addition, the planner can apply a surveillance operator that determines observability of the state---the unknown trajectory of the oil. The uncertain world state and the objective function properties are part of the influence diagram structure, but not represented in the planning agent domain. By exploiting this structure under the constraints generated by the planning agent, the influence diagram solution complexity simplifies considerably, and an optimum solution to the employment problem based on the objective function is found. Finding this optimum is equivalent to the simultaneous evaluation of a range of plans. This result is an example of bounded optimality, within the limitations of this hybrid generative planner and influence diagram architecture.

This paper presents a Bayesian approach to learning the connectivity structure of a group of neurons from data on configuration frequencies. A major objective of the research is to provide statistical tools for detecting changes in firing patterns with changing stimuli. Our framework is not restricted to the well-understood case of pair interactions, but generalizes the Boltzmann machine model to allow for higher order interactions. The paper applies a Markov Chain Monte Carlo Model Composition (MC3) algorithm to search over connectivity structures and uses Laplace's method to approximate posterior probabilities of structures. Performance of the methods was tested on synthetic data. The models were also applied to data obtained by Vaadia on multi-unit recordings of several neurons in the visual cortex of a rhesus monkey in two different attentional states. Results confirmed the experimenters' conjecture that different attentional states were associated with different interaction structures.

We propose dimension reduction methods for sparse, high-dimensional multivariate response regression models. Both the number of responses and that of the predictors may exceed the sample size. Sometimes viewed as complementary, predictor selection and rank reduction are the most popular strategies for obtaining lower-dimensional approximations of the parameter matrix in such models. We show in this article that important gains in prediction accuracy can be obtained by considering them jointly. We motivate a new class of sparse multivariate regression models, in which the coefficient matrix has low rank and zero rows or can be well approximated by such a matrix. Next, we introduce estimators that are based on penalized least squares, with novel penalties that impose simultaneous row and rank restrictions on the coefficient matrix. We prove that these estimators indeed adapt to the unknown matrix sparsity and have fast rates of convergence. We support our theoretical results with an extensive simulation study and two data analyses.