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

Explaining clusters with inductive logic programming and linked data

Knowledge Discovery consists in discovering hidden regularities in large amounts of data using data mining techniques. The obtained patterns require an interpretation that is usually achieved using some background knowledge given by experts from several domains. On the other hand, the rise of Linked Data has increased the number of connected cross-disciplinary knowledge, in the form of RDF datasets, classes and relationships. Here we show how Linked Data can be used in an Inductive Logic Programming process, where they provide background knowledge for finding hypotheses regarding the unrevealed connections between items of a cluster. By using an example with clusters of books, we show how different Linked Data sources can be used to automatically generate rules giving an underlying explanation to such clusters

Inductive Logic Programming in Databases: from Datalog to DL+log

In this paper we address an issue that has been brought to the attention of the database community with the advent of the Semantic Web, i.e. the issue of how ontologies (and semantics conveyed by them) can help solving typical database problems, through a better understanding of KR aspects related to databases. In particular, we investigate this issue from the ILP perspective by considering two database problems, (i) the definition of views and (ii) the definition of constraints, for a database whose schema is represented also by means of an ontology. Both can be reformulated as ILP problems and can benefit from the expressive and deductive power of the KR framework DL+log. We illustrate the application scenarios by means of examples. Keywords: Inductive Logic Programming, Relational Databases, Ontologies, Description Logics, Hybrid Knowledge Representation and Reasoning Systems. Note: To appear in Theory and Practice of Logic Programming (TPLP).Comment: 30 pages, 3 figures, 2 tables

kLog: A Language for Logical and Relational Learning with Kernels

We introduce kLog, a novel approach to statistical relational learning. Unlike standard approaches, kLog does not represent a probability distribution directly. It is rather a language to perform kernel-based learning on expressive logical and relational representations. kLog allows users to specify learning problems declaratively. It builds on simple but powerful concepts: learning from interpretations, entity/relationship data modeling, logic programming, and deductive databases. Access by the kernel to the rich representation is mediated by a technique we call graphicalization: the relational representation is first transformed into a graph --- in particular, a grounded entity/relationship diagram. Subsequently, a choice of graph kernel defines the feature space. kLog supports mixed numerical and symbolic data, as well as background knowledge in the form of Prolog or Datalog programs as in inductive logic programming systems. The kLog framework can be applied to tackle the same range of tasks that has made statistical relational learning so popular, including classification, regression, multitask learning, and collective classification. We also report about empirical comparisons, showing that kLog can be either more accurate, or much faster at the same level of accuracy, than Tilde and Alchemy. kLog is GPLv3 licensed and is available at http://klog.dinfo.unifi.it along with tutorials

A Genetic Programming Framework for Two Data Mining Tasks: Classification and Generalized Rule Induction

This paper proposes a genetic programming (GP) framework for two major data mining tasks, namely classification and generalized rule induction. The framework emphasizes the integration between a GP algorithm and relational database systems. In particular, the fitness of individuals is computed by submitting SQL queries to a (parallel) database server. Some advantages of this integration from a data mining viewpoint are scalability, data-privacy control and automatic parallelization