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

Mining XML Documents

XML documents are becoming ubiquitous because of their rich and flexible format that can be used for a variety of applications. Giving the increasing size of XML collections as information sources, mining techniques that traditionally exist for text collections or databases need to be adapted and new methods to be invented to exploit the particular structure of XML documents. Basically XML documents can be seen as trees, which are well known to be complex structures. This chapter describes various ways of using and simplifying this tree structure to model documents and support efficient mining algorithms. We focus on three mining tasks: classification and clustering which are standard for text collections; discovering of frequent tree structure which is especially important for heterogeneous collection. This chapter presents some recent approaches and algorithms to support these tasks together with experimental evaluation on a variety of large XML collections

Mining frequent closed rooted trees

Many knowledge representation mechanisms are based on tree-like structures, thus symbolizing the fact that certain pieces of information are related in one sense or another. There exists a well-studied process of closure-based data mining in the itemset framework: we consider the extension of this process into trees. We focus mostly on the case where labels on the nodes are nonexistent or unreliable, and discuss algorithms for closurebased mining that only rely on the root of the tree and the link structure. We provide a notion of intersection that leads to a deeper understanding of the notion of support-based closure, in terms of an actual closure operator. We describe combinatorial characterizations and some properties of ordered trees, discuss their applicability to unordered trees, and rely on them to design efficient algorithms for mining frequent closed subtrees both in the ordered and the unordered settings. Empirical validations and comparisons with alternative algorithms are provided.Postprint (author’s final draft