A graph is one of the most general data types to represent structured objects, and massive amounts of structured data are now available as graphs across a wide range of domains, such as chemical compounds in PubChem [5], biological pathways in KEGG [16], protein structures in PDB [3], and social networks on the web. Analyzing such databases, that is, graph mining, has evolved into an important branch of data mining and knowledge discovery. Graph databases often include two or more distinct classes of graphs and, in many application domains, the ultimate purpose is to discover significant subgraphs that are statistically significantly enriched in one particular class of graphs. In drug discovery, for instance, chemists try to identify a key substructure of chemical compounds which is significantly associated with a particular activity, e.g., anticancer activity [30]. In a similar fashion, biologists seek substructures of proteins that are required for particular docking events [37]. 1 Finding such significant subgraphs is an open problem, as the large number of candidate subgraphs causes both a computational and a statistical problem: the computational problem is that it is often extremely expensive to check all subgraphs for enrichment, given that their number scales exponentially in the number of nodes of the largest graph in the database.

The interest in the combination of probability with logics for modeling the world has rapidly increased in the last few years. One of the most effective approaches is the Distribution Semantics which was adopted by many logic programming languages and in Descripion Logics. In this paper, we illustrate the work we have done in this research field by presenting a probabilistic semantics for description logics and reasoning and learning algorithms. In particular, we present in detail the system TRILL P, which computes the probability of queries w.r.t. probabilistic knowledge bases, which has been implemented in Prolog. Note: An extended abstract / full version of a paper accepted to be presented at the Doctoral Consortium of the 30th International Conference on Logic Programming (ICLP 2014), July 19-22, Vienna, Austria

Machine learning (ML) is a powerful data-driven method for learning patterns in high-dimensional spaces via induction, and has had widespread success in many fields including more recent applications in quantum chemistry and materials science [1-9]. Here we are interested in applications of ML to construction of density functionals [10-14], which have focused so far on approximating the kinetic energy (KE) of non-interacting electrons. An accurate, general approximation to this could make orbital-free DFT a practical reality. However, ML methods have been developed within the areas of statistics and computer science, and have been applied to a huge variety of data, including neuroscience, image and text processing, and robotics [15]. Thus, they are quite general and have not been tailored to account for specific details of the quantum problem.

We introduce a probabilistic approach to the LMS filter. By means of an efficient approximation, this approach provides an adaptable step-size LMS algorithm together with a measure of uncertainty about the estimation. In addition, the proposed approximation preserves the linear complexity of the standard LMS. Numerical results show the improved performance of the algorithm with respect to standard LMS and state-of-the-art algorithms with similar complexity. The goal of this work, therefore, is to open the door to bring some more Bayesian machine learning techniques to adaptive filtering.

We describe a method to perform functional operations on probability distributions of random variables. The method uses reproducing kernel Hilbert space representations of probability distributions, and it is applicable to all operations which can be applied to points drawn from the respective distributions. We refer to our approach as {\em kernel probabilistic programming}. We illustrate it on synthetic data, and show how it can be used for nonparametric structural equation models, with an application to causal inference.

Pointwise-competitive classifier from class F is required to classify identically to the best classifier in hindsight from F. For noisy, agnostic settings we present a strategy for learning pointwise-competitive classifiers from a finite training sample provided that the classifier can abstain from prediction at a certain region of its choice. For some interesting hypothesis classes and families of distributions, the measure of this rejected region is shown to be diminishing at a fast rate, with high probability. Exact implementation of the proposed learning strategy is dependent on an ERM oracle that can be hard to compute in the agnostic case. We thus consider a heuristic approximation procedure that is based on SVMs, and show empirically that this algorithm consistently outperforms a traditional rejection mechanism based on distance from decision boundary.

This paper aims at justifying LWF and AMP chain graphs by showing that they do not represent arbitrary independence models. Specifically, we show that every chain graph is inclusion optimal wrt the intersection of the independence models represented by a set of directed and acyclic graphs under conditioning. This implies that the independence model represented by the chain graph can be accounted for by a set of causal models that are subject to selection bias, which in turn can be accounted for by a system that switches between different regimes or configurations.

We focus on the distribution regression problem: regressing to a real-valued response from a probability distribution. Although there exist a large number of similarity measures between distributions, very little is known about their generalization performance in specific learning tasks. Learning problems formulated on distributions have an inherent two-stage sampled difficulty: in practice only samples from sampled distributions are observable, and one has to build an estimate on similarities computed between sets of points. To the best of our knowledge, the only existing method with consistency guarantees for distribution regression requires kernel density estimation as an intermediate step (which suffers from slow convergence issues in high dimensions), and the domain of the distributions to be compact Euclidean. In this paper, we provide theoretical guarantees for a remarkably simple algorithmic alternative to solve the distribution regression problem: embed the distributions to a reproducing kernel Hilbert space, and learn a ridge regressor from the embeddings to the outputs. Our main contribution is to prove the consistency of this technique in the two-stage sampled setting under mild conditions (on separable, topological domains endowed with kernels). For a given total number of observations, we derive convergence rates as an explicit function of the problem difficulty. As a special case, we answer a 15-year-old open question: we establish the consistency of the classical set kernel [Haussler, 1999; Gärtner et.

ABSTRACT Deductive question-answering systems generally evaluate queries under one of two possible assumptions which we in this paper refer to as the open and closed world assumptions. The open world assumption corresponds to the usual first order approach to query evaluation: Given a data base DB and a query Q, the only answers to Q are those which obtain from proofs of Q given DB as hypotheses. Under the closed world assumption, certain answers are admitted as a result of failure to find a proof. More specifically, if no proof of a positive ground literal exists, then the negation of that literal is assumed true. In this paper, we show that closed world evaluation of an arbitrary query may be reduced to open world evaluation of socalled atomic queries. We then show that the closed world assumption can lead to inconsistencies, but for Horn data bases no such inconsistencies can arise. Finally, we show how for Horn data bases under the closed world assumption purely negative clauses are irrelevant for deductive retrieval and function instead as integrity constraints. INTRODUCTION Deductive question-answering systems generally evaluate queries under one of two possible assumptions which we in this paper refer to as the open and closed world assumptions.

The paper exhibits experience, and that of others using QA2 and QA3, solutions to these problems obtained by QA3, a one of the first difficulties encountered is the computer program based on these theorem-proving representation of problems, especially statetransformation methods.