Knowledge Discovery in Databases is a complex process that involves many different data processing and learning operators. Today's Knowledge Discovery Support Systems can contain several hundred operators. A major challenge is to assist the user in designing workflows which are not only valid but also -- ideally -- optimize some performance measure associated with the user goal. In this paper we present such a system. The system relies on a meta-mining module which analyses past data mining experiments and extracts meta-mining models which associate dataset characteristics with workflow descriptors in view of workflow performance optimization. The meta-mining model is used within a data mining workflow planner, to guide the planner during the workflow planning. We learn the meta-mining models using a similarity learning approach, and extract the workflow descriptors by mining the workflows for generalized relational patterns accounting also for domain knowledge provided by a data mining ontology. We evaluate the quality of the data mining workflows that the system produces on a collection of real world datasets coming from biology and show that it produces workflows that are significantly better than alternative methods that can only do workflow selection and not planning.

We consider the least-squares regression problem and provide a detailed asymptotic analysis of the performance of averaged constant-step-size stochastic gradient descent (a.k.a. least-mean-squares). In the strongly-convex case, we provide an asymptotic expansion up to explicit exponentially decaying terms. Our analysis leads to new insights into stochastic approximation algorithms: (a) it gives a tighter bound on the allowed step-size; (b) the generalization error may be divided into a variance term which is decaying as O(1/n), independently of the step-size $\gamma$, and a bias term that decays as O(1/$\gamma$ 2 n 2); (c) when allowing non-uniform sampling, the choice of a good sampling density depends on whether the variance or bias terms dominate. In particular, when the variance term dominates, optimal sampling densities do not lead to much gain, while when the bias term dominates, we can choose larger step-sizes that leads to significant improvements.

When solving data analysis problems it is important to integrate prior knowledge and/or structural invariances. This paper contributes by a novel framework for incorporating algebraic invariance structure into kernels. In particular, we show that algebraic properties such as sign symmetries in data, phase independence, scaling etc. can be included easily by essentially performing the kernel trick twice. We demonstrate the usefulness of our theory in simulations on selected applications such as sign-invariant spectral clustering and underdetermined ICA.

We review a method for click-through rate prediction based on the work of Menon et al. [11], which combines collaborative filtering and matrix factorization with a side-information model and fuses the outputs to proper probabilities in [0,1]. In addition we provide details, both for the modeling as well as the experimental part, that are not found elsewhere. We rigorously test the performance on several test data sets from consecutive days in a click-through rate prediction setup, in a manner which reflects a real-world pipeline. Our results confirm that performance can be increased using latent features, albeit the differences in the measures are small but significant.

The problem of finding the missing values of a matrix given a few of its entries, called matrix completion, has gathered a lot of attention in the recent years. Although the problem under the standard low rank assumption is NP-hard, Cand\`es and Recht showed that it can be exactly relaxed if the number of observed entries is sufficiently large. In this work, we introduce a novel matrix completion model that makes use of proximity information about rows and columns by assuming they form communities. This assumption makes sense in several real-world problems like in recommender systems, where there are communities of people sharing preferences, while products form clusters that receive similar ratings. Our main goal is thus to find a low-rank solution that is structured by the proximities of rows and columns encoded by graphs. We borrow ideas from manifold learning to constrain our solution to be smooth on these graphs, in order to implicitly force row and column proximities. Our matrix recovery model is formulated as a convex non-smooth optimization problem, for which a well-posed iterative scheme is provided. We study and evaluate the proposed matrix completion on synthetic and real data, showing that the proposed structured low-rank recovery model outperforms the standard matrix completion model in many situations.

Rodent hippocampal population codes represent important spatial information about the environment during navigation. Several computational methods have been developed to uncover the neural representation of spatial topology embedded in rodent hippocampal ensemble spike activity. Here we extend our previous work and propose a nonparametric Bayesian approach to infer rat hippocampal population codes during spatial navigation. To tackle the model selection problem, we leverage a nonparametric Bayesian model. Specifically, to analyze rat hippocampal ensemble spiking activity, we apply a hierarchical Dirichlet process-hidden Markov model (HDP-HMM) using two Bayesian inference methods, one based on Markov chain Monte Carlo (MCMC) and the other based on variational Bayes (VB). We demonstrate the effectiveness of our Bayesian approaches on recordings from a freely-behaving rat navigating in an open field environment. We find that MCMC-based inference with Hamiltonian Monte Carlo (HMC) hyperparameter sampling is flexible and efficient, and outperforms VB and MCMC approaches with hyperparameters set by empirical Bayes.

Contrary to standard statistical models, unnormalised statistical models only specify the likelihood function up to a constant. While such models are natural and popular, the lack of normalisation makes inference much more difficult. Here we show that inferring the parameters of a unnormalised model on a space $\Omega$ can be mapped onto an equivalent problem of estimating the intensity of a Poisson point process on $\Omega$. The unnormalised statistical model now specifies an intensity function that does not need to be normalised. Effectively, the normalisation constant may now be inferred as just another parameter, at no loss of information. The result can be extended to cover non-IID models, which includes for example unnormalised models for sequences of graphs (dynamical graphs), or for sequences of binary vectors. As a consequence, we prove that unnormalised parameteric inference in non-IID models can be turned into a semi-parametric estimation problem. Moreover, we show that the noise-contrastive divergence of Gutmann & Hyv\"arinen (2012) can be understood as an approximation of the Poisson transform, and extended to non-IID settings. We use our results to fit spatial Markov chain models of eye movements, where the Poisson transform allows us to turn a highly non-standard model into vanilla semi-parametric logistic regression.

In this paper, we propose an efficient semidefinite programming (SDP) approach to worst-case linear discriminant analysis (WLDA). Compared with the traditional LDA, WLDA considers the dimensionality reduction problem from the worst-case viewpoint, which is in general more robust for classification. However, the original problem of WLDA is non-convex and difficult to optimize. In this paper, we reformulate the optimization problem of WLDA into a sequence of semidefinite feasibility problems. To efficiently solve the semidefinite feasibility problems, we design a new scalable optimization method with quasi-Newton methods and eigen-decomposition being the core components. The proposed method is orders of magnitude faster than standard interior-point based SDP solvers. Experiments on a variety of classification problems demonstrate that our approach achieves better performance than standard LDA. Our method is also much faster and more scalable than standard interior-point SDP solvers based WLDA. The computational complexity for an SDP with $m$ constraints and matrices of size $d$ by $d$ is roughly reduced from $\mathcal{O}(m^3+md^3+m^2d^2)$ to $\mathcal{O}(d^3)$ ($m>d$ in our case).

We show two novel concentration inequalities for suprema of empirical processes when sampling without replacement, which both take the variance of the functions into account. While these inequalities may potentially have broad applications in learning theory in general, we exemplify their significance by studying the transductive setting of learning theory. For which we provide the first excess risk bounds based on the localized complexity of the hypothesis class, which can yield fast rates of convergence also in the transductive learning setting. We give a preliminary analysis of the localized complexities for the prominent case of kernel classes.

Identifying important components or factors in large amounts of noisy data is a key problem in machine learning and data mining. Motivated by a pattern decomposition problem in materials discovery, aimed at discovering new materials for renewable energy, e.g. for fuel and solar cells, we introduce CombiFD, a framework for factor based pattern decomposition that allows the incorporation of a-priori knowledge as constraints, including complex combinatorial constraints. In addition, we propose a new pattern decomposition algorithm, called AMIQO, based on solving a sequence of (mixed-integer) quadratic programs. Our approach considerably outperforms the state of the art on the materials discovery problem, scaling to larger datasets and recovering more precise and physically meaningful decompositions. We also show the effectiveness of our approach for enforcing background knowledge on other application domains.