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

Efficient Subgraph Matching on Billion Node Graphs

The ability to handle large scale graph data is crucial to an increasing number of applications. Much work has been dedicated to supporting basic graph operations such as subgraph matching, reachability, regular expression matching, etc. In many cases, graph indices are employed to speed up query processing. Typically, most indices require either super-linear indexing time or super-linear indexing space. Unfortunately, for very large graphs, super-linear approaches are almost always infeasible. In this paper, we study the problem of subgraph matching on billion-node graphs. We present a novel algorithm that supports efficient subgraph matching for graphs deployed on a distributed memory store. Instead of relying on super-linear indices, we use efficient graph exploration and massive parallel computing for query processing. Our experimental results demonstrate the feasibility of performing subgraph matching on web-scale graph data.Comment: VLDB201

Discovery of Functional Motifs from the Interface Region of Oligomeric Proteins using Frequent Subgraph Mining

Modeling the interface region of a protein complex paves the way for understanding its dynamics and functionalities. Existing works model the interface region of a complex by using different approaches, such as, the residue composition at the interface region, the geometry of the interface residues, or the structural alignment of interface regions. These approaches are useful for ranking a set of docked conformation or for building scoring function for protein-protein docking, but they do not provide a generic and scalable technique for the extraction of interface patterns leading to functional motif discovery. In this work, we model the interface region of a protein complex by graphs and extract interface patterns of the given complex in the form of frequent subgraphs. To achieve this we develop a scalable algorithm for frequent subgraph mining. We show that a systematic review of the mined subgraphs provides an effective method for the discovery of functional motifs that exist along the interface region of a given protein complex

LFM-Pro: a tool for detecting significant local structural sites in proteins

Motivation: The rapidly growing protein structure repositories have opened up new opportunities for discovery and analysis of functional and evolutionary relationships among proteins. Detecting conserved structural sites that are unique to a protein family is of great value in identification of functionally important atoms and residues. Currently available methods are computationally expensive and fail to detect biologically significant local features

Constraint-Based Ontology Induction From Online Customer Reviews

We present an unsupervised, domain-independent technique for inducing a product-specific ontology of product features based upon online customer reviews. We frame ontology induction as a logical assignment problem and solve it with a bounds consistency constrained logic program. Using shallow natural language processing techniques, reviews are parsed into phrase sequences where each phrase refers to a single concept. Traditional document clustering techniques are adapted to collect phrases into initial concepts. We generate a token graph for each initial concept cluster and find a maximal clique to define the corresponding logical set of concept sub-elements. The logic program assigns tokens to clique sub-elements. We apply the technique to several thousand digital camera customer reviews and evaluate the results by comparing them to the ontologies represented by several prominent online buying guides. Because our results are drawn directly from customer comments, differences between our automatically induced product features and those in extant guides may reflect opportunities for better managing customer-producer relationships rather than errors in the process

Doctor of Philosophy

dissertationServing as a record of what happened during a scientific process, often computational, provenance has become an important piece of computing. The importance of archiving not only data and results but also the lineage of these entities has led to a variety of systems that capture provenance as well as models and schemas for this information. Despite significant work focused on obtaining and modeling provenance, there has been little work on managing and using this information. Using the provenance from past work, it is possible to mine common computational structure or determine differences between executions. Such information can be used to suggest possible completions for partial workflows, summarize a set of approaches, or extend past work in new directions. These applications require infrastructure to support efficient queries and accessible reuse. In order to support knowledge discovery and reuse from provenance information, the management of those data is important. One component of provenance is the specification of the computations; workflows provide structured abstractions of code and are commonly used for complex tasks. Using change-based provenance, it is possible to store large numbers of similar workflows compactly. This storage also allows efficient computation of differences between specifications. However, querying for specific structure across a large collection of workflows is difficult because comparing graphs depends on computing subgraph isomorphism which is NP-Complete. Graph indexing methods identify features that help distinguish graphs of a collection to filter results for a subgraph containment query and reduce the number of subgraph isomorphism computations. For provenance, this work extends these methods to work for more exploratory queries and collections with significant overlap. However, comparing workflow or provenance graphs may not require exact equality; a match between two graphs may allow paired nodes to be similar yet not equivalent. This work presents techniques to better correlate graphs to help summarize collections. Using this infrastructure, provenance can be reused so that users can learn from their own and others' history. Just as textual search has been augmented with suggested completions based on past or common queries, provenance can be used to suggest how computations can be completed or which steps might connect to a given subworkflow. In addition, provenance can help further science by accelerating publication and reuse. By incorporating provenance into publications, authors can more easily integrate their results, and readers can more easily verify and repeat results. However, reusing past computations requires maintaining stronger associations with any input data and underlying code as well as providing paths for migrating old work to new hardware or algorithms. This work presents a framework for maintaining data and code as well as supporting upgrades for workflow computations