Peter Willett

Bio: Peter Willett is an academic researcher from University of Sheffield. The author has contributed to research in topics: Similarity (network science) & Document retrieval. The author has an hindex of 76, co-authored 479 publications receiving 29037 citations. Previous affiliations of Peter Willett include Pfizer & White Rose University Consortium.

Chemical Similarity Searching

Abstract: This paper reviews the use of similarity searching in chemical databases. It begins by introducing the concept of similarity searching, differentiating it from the more common substructure searching, and then discusses the current generation of fragment-based measures that are used for searching chemical structure databases. The next sections focus upon two of the principal characteristics of a similarity measure: the coefficient that is used to quantify the degree of structural resemblance between pairs of molecules and the structural representations that are used to characterize molecules that are being compared in a similarity calculation. New types of similarity measure are then compared with current approaches, and examples are given of several applications that are related to similarity searching.

Readings in information retrieval

Abstract: Chapter 1 Overall Introduction Chapter 2 History Chapter 3 Key Concepts Chapter 4 Evaluation Chapter 5 Models Chapter 6 Techniques Chapter 7 Systems Chapter 8 Extensions Chapter 9 Envoi

Recent trends in hierarchic document clustering: a critical review

Abstract: This article reviews recent research into the use of hierarchic agglomerative clustering methods for document retrieval. After an introduction to the calculation of interdocument similarities and to clustering methods that are appropriate for document clustering, the article discusses algorithms that can be used to allow the implementation of these methods on databases of nontrivial size. The validation of document hierarchies is described using tests based on the theory of random graphs and on empirical characteristics of document collections that are to be clustered. A range of search strategies is available for retrieval from document hierarchies and the results are presented of a series of research projects that have used these strategies to search the clusters resulting from several different types of hierarchic agglomerative clustering method. It is suggested that the complete linkage method is probably the most effective method in terms of retrieval performance; however, it is also difficult to implement in an efficient manner. Other applications of document clustering techniques are discussed briefly; experimental evidence suggests that nearest neighbor clusters, possibly represented as a network model, provide a reasonably efficient and effective means of including interdocument similarity information in document retrieval systems.

Machine learning

Abstract: Machine Learning is the study of methods for programming computers to learn. Computers are applied to a wide range of tasks, and for most of these it is relatively easy for programmers to design and implement the necessary software. However, there are many tasks for which this is difficult or impossible. These can be divided into four general categories. First, there are problems for which there exist no human experts. For example, in modern automated manufacturing facilities, there is a need to predict machine failures before they occur by analyzing sensor readings. Because the machines are new, there are no human experts who can be interviewed by a programmer to provide the knowledge necessary to build a computer system. A machine learning system can study recorded data and subsequent machine failures and learn prediction rules. Second, there are problems where human experts exist, but where they are unable to explain their expertise. This is the case in many perceptual tasks, such as speech recognition, hand-writing recognition, and natural language understanding. Virtually all humans exhibit expert-level abilities on these tasks, but none of them can describe the detailed steps that they follow as they perform them. Fortunately, humans can provide machines with examples of the inputs and correct outputs for these tasks, so machine learning algorithms can learn to map the inputs to the outputs. Third, there are problems where phenomena are changing rapidly. In finance, for example, people would like to predict the future behavior of the stock market, of consumer purchases, or of exchange rates. These behaviors change frequently, so that even if a programmer could construct a good predictive computer program, it would need to be rewritten frequently. A learning program can relieve the programmer of this burden by constantly modifying and tuning a set of learned prediction rules. Fourth, there are applications that need to be customized for each computer user separately. Consider, for example, a program to filter unwanted electronic mail messages. Different users will need different filters. It is unreasonable to expect each user to program his or her own rules, and it is infeasible to provide every user with a software engineer to keep the rules up-to-date. A machine learning system can learn which mail messages the user rejects and maintain the filtering rules automatically. Machine learning addresses many of the same research questions as the fields of statistics, data mining, and psychology, but with differences of emphasis. Statistics focuses on understanding the phenomena that have generated the data, often with the goal of testing different hypotheses about those phenomena. Data mining seeks to find patterns in the data that are understandable by people. Psychological studies of human learning aspire to understand the mechanisms underlying the various learning behaviors exhibited by people (concept learning, skill acquisition, strategy change, etc.).

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

Abstract: A novel and robust automated docking method that predicts the bound conformations of flexible ligands to macromolecular targets has been developed and tested, in combination with a new scoring function that estimates the free energy change upon binding. Interestingly, this method applies a Lamarckian model of genetics, in which environmental adaptations of an individual's phenotype are reverse transcribed into its genotype and become . heritable traits sic . We consider three search methods, Monte Carlo simulated annealing, a traditional genetic algorithm, and the Lamarckian genetic algorithm, and compare their performance in dockings of seven protein)ligand test systems having known three-dimensional structure. We show that both the traditional and Lamarckian genetic algorithms can handle ligands with more degrees of freedom than the simulated annealing method used in earlier versions of AUTODOCK, and that the Lamarckian genetic algorithm is the most efficient, reliable, and successful of the three. The empirical free energy function was calibrated using a set of 30 structurally known protein)ligand complexes with experimentally determined binding constants. Linear regression analysis of the observed binding constants in terms of a wide variety of structure-derived molecular properties was performed. The final model had a residual standard y1 y1 .

Foundations of Statistical Natural Language Processing

Abstract: Statistical approaches to processing natural language text have become dominant in recent years This foundational text is the first comprehensive introduction to statistical natural language processing (NLP) to appear The book contains all the theory and algorithms needed for building NLP tools It provides broad but rigorous coverage of mathematical and linguistic foundations, as well as detailed discussion of statistical methods, allowing students and researchers to construct their own implementations The book covers collocation finding, word sense disambiguation, probabilistic parsing, information retrieval, and other applications

Machine learning in automated text categorization

Abstract: The automated categorization (or classification) of texts into predefined categories has witnessed a booming interest in the last 10 years, due to the increased availability of documents in digital form and the ensuing need to organize them. In the research community the dominant approach to this problem is based on machine learning techniques: a general inductive process automatically builds a classifier by learning, from a set of preclassified documents, the characteristics of the categories. The advantages of this approach over the knowledge engineering approach (consisting in the manual definition of a classifier by domain experts) are a very good effectiveness, considerable savings in terms of expert labor power, and straightforward portability to different domains. This survey discusses the main approaches to text categorization that fall within the machine learning paradigm. We will discuss in detail issues pertaining to three different problems, namely, document representation, classifier construction, and classifier evaluation.