Approximate Computation and Implicit Regularization for Very Large-scale Data Analysis

Database theory and database practice are typically the domain of computer scientists who adopt what may be termed an algorithmic perspective on their data. This perspective is very different than the more statistical perspective adopted by statisticians, scientific computers, machine learners, and other who work on what may be broadly termed statistical data analysis. In this article, I will address fundamental aspects of this algorithmic-statistical disconnect, with an eye to bridging the gap between these two very different approaches. A concept that lies at the heart of this disconnect is that of statistical regularization, a notion that has to do with how robust is the output of an algorithm to the noise properties of the input data. Although it is nearly completely absent from computer science, which historically has taken the input data as given and modeled algorithms discretely, regularization in one form or another is central to nearly every application domain that applies algorithms to noisy data. By using several case studies, I will illustrate, both theoretically and empirically, the nonobvious fact that approximate computation, in and of itself, can implicitly lead to statistical regularization. This and other recent work suggests that, by exploiting in a more principled way the statistical properties implicit in worst-case algorithms, one can in many cases satisfy the bicriteria of having algorithms that are scalable to very large-scale databases and that also have good inferential or predictive properties.Comment: To appear in the Proceedings of the 2012 ACM Symposium on Principles of Database Systems (PODS 2012

Inductive queries for a drug designing robot scientist

It is increasingly clear that machine learning algorithms need to be integrated in an iterative scientific discovery loop, in which data is queried repeatedly by means of inductive queries and where the computer provides guidance to the experiments that are being performed. In this chapter, we summarise several key challenges in achieving this integration of machine learning and data mining algorithms in methods for the discovery of Quantitative Structure Activity Relationships (QSARs). We introduce the concept of a robot scientist, in which all steps of the discovery process are automated; we discuss the representation of molecular data such that knowledge discovery tools can analyse it, and we discuss the adaptation of machine learning and data mining algorithms to guide QSAR experiments

From Word to Sense Embeddings: A Survey on Vector Representations of Meaning

Over the past years, distributed semantic representations have proved to be effective and flexible keepers of prior knowledge to be integrated into downstream applications. This survey focuses on the representation of meaning. We start from the theoretical background behind word vector space models and highlight one of their major limitations: the meaning conflation deficiency, which arises from representing a word with all its possible meanings as a single vector. Then, we explain how this deficiency can be addressed through a transition from the word level to the more fine-grained level of word senses (in its broader acceptation) as a method for modelling unambiguous lexical meaning. We present a comprehensive overview of the wide range of techniques in the two main branches of sense representation, i.e., unsupervised and knowledge-based. Finally, this survey covers the main evaluation procedures and applications for this type of representation, and provides an analysis of four of its important aspects: interpretability, sense granularity, adaptability to different domains and compositionality.Comment: 46 pages, 8 figures. Published in Journal of Artificial Intelligence Researc

Exact and efficient top-K inference for multi-target prediction by querying separable linear relational models

Many complex multi-target prediction problems that concern large target spaces are characterised by a need for efficient prediction strategies that avoid the computation of predictions for all targets explicitly. Examples of such problems emerge in several subfields of machine learning, such as collaborative filtering, multi-label classification, dyadic prediction and biological network inference. In this article we analyse efficient and exact algorithms for computing the top-$K$ predictions in the above problem settings, using a general class of models that we refer to as separable linear relational models. We show how to use those inference algorithms, which are modifications of well-known information retrieval methods, in a variety of machine learning settings. Furthermore, we study the possibility of scoring items incompletely, while still retaining an exact top-K retrieval. Experimental results in several application domains reveal that the so-called threshold algorithm is very scalable, performing often many orders of magnitude more efficiently than the naive approach