AutoDock Vina, a new program for molecular docking and virtual screening, is presented. AutoDock Vina achieves an approximately two orders of magnitude speed-up compared with the molecular docking software previously developed in our lab (AutoDock 4), while also significantly improving the accuracy of the binding mode predictions, judging by our tests on the training set used in AutoDock 4 development. Further speed-up is achieved from parallelism, by using multithreading on multicore machines. AutoDock Vina automatically calculates the grid maps and clusters the results in a way transparent to the user.

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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

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.).

Machine learning

Deposits of clastic carbonate-dominated (calciclastic) sedimentary slope systems in the rock record have been identified mostly as linearly-consistent carbonate apron deposits, even though most ancient clastic carbonate slope deposits fit the submarine fan systems better. Calciclastic submarine fans are consequently rarely described and are poorly understood. Subsequently, very little is known especially in mud-dominated calciclastic submarine fan systems. Presented in this study are a sedimentological core and petrographic characterisation of samples from eleven boreholes from the Lower Carboniferous of Bowland Basin (Northwest England) that reveals a >250 m thick calciturbidite complex deposited in a calciclastic submarine fan setting. Seven facies are recognised from core and thin section characterisation and are grouped into three carbonate turbidite sequences. They include: 1) Calciturbidites, comprising mostly of highto low-density, wavy-laminated bioclast-rich facies; 2) low-density densite mudstones which are characterised by planar laminated and unlaminated muddominated facies; and 3) Calcidebrites which are muddy or hyper-concentrated debrisflow deposits occurring as poorly-sorted, chaotic, mud-supported floatstones. These

Phd by thesis

Swarm intelligence is a relatively new approach to problem solving that takes inspiration from the social behaviors of insects and of other animals In particular, ants have inspired a number of methods and techniques among which the most studied and the most successful is the general purpose optimization technique known as ant colony optimization Ant colony optimization (ACO) takes inspiration from the foraging behavior of some ant species These ants deposit pheromone on the ground in order to mark some favorable path that should be followed by other members of the colony Ant colony optimization exploits a similar mechanism for solving optimization problems From the early nineties, when the first ant colony optimization algorithm was proposed, ACO attracted the attention of increasing numbers of researchers and many successful applications are now available Moreover, a substantial corpus of theoretical results is becoming available that provides useful guidelines to researchers and practitioners in further applications of ACO The goal of this article is to introduce ant colony optimization and to survey its most notable applications

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Ant Colony Optimization

In this paper, we intend to formulate a new meta-heuristic algorithm, called Cuckoo Search (CS), for solving optimization problems. This algorithm is based on the obligate brood parasitic behaviour of some cuckoo species in combination with the Levy flight behaviour of some birds and fruit flies. We validate the proposed algorithm against test functions and then compare its performance with those of genetic algorithms and particle swarm optimization. Finally, we discuss the implication of the results and suggestion for further research.

Cuckoo Search via Lévy flights

Biological studies have shown that some species of ants rest quite large fractions of their time. Interestingly, not only single ants show this behaviour, but whole ant colonies exhibit synchronized activity phases resulting from self-organization. Inspired by this behaviour, we previously introduced an adaptive and self-synchronized duty-cycling mechanism for mobile sensor networks with energy harvesting capabilities. In this paper, we focus on the study of this mechanism in the context of static sensor networks, because most sensor networks deployed in practice are static. We consider various scenarios that result from the combination of different network topologies and sizes. Our results show that our mechanism also works in the case of static sensor networks with energy harvesting capabilities.

Self-synchronized duty-cycling in sensor networks with energy harvesting capabilities: the static network case

The longest common subsequence (LCS) problem is a prominent NP–hard optimization problem where, given an arbitrary set of input strings, the aim is to find a longest subsequence, which is common to all input strings. This problem has a variety of applications in bioinformatics, molecular biology and file plagiarism checking, among others. All previous approaches from the literature are dedicated to solving LCS instances sampled from uniform or near-to-uniform probability distributions of letters in the input strings. In this paper, we introduce an approach that is able to effectively deal with more general cases, where the occurrence of letters in the input strings follows a non-uniform distribution such as a multinomial distribution. The proposed approach makes use of a time-restricted beam search, guided by a novel heuristic named Gmpsum. This heuristic combines two complementary scoring functions in the form of a convex combination. Furthermore, apart from the close-to-uniform benchmark sets from the related literature, we introduce three new benchmark sets that differ in terms of their statistical properties. One of these sets concerns a case study in the context of text analysis. We provide a comprehensive empirical evaluation in two distinctive settings: (1) short-time execution with fixed beam size in order to evaluate the guidance abilities of the compared search heuristics; and (2) long-time executions with fixed target duration times in order to obtain high-quality solutions. In both settings, the newly proposed approach performs comparably to state-of-the-art techniques in the context of close-to-uniform instances and outperforms state-of-the-art approaches for non-uniform instances.

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Solving the Longest Common Subsequence Problem Concerning Non-Uniform Distributions of Letters in Input Strings

In the minimum common string partition (MCSP) problem two related input strings are given. “Related” refers to the property that both strings consist of the same set of letters appearing the same number of times in each of the two strings. The MCSP seeks a minimum cardinality partitioning of one string into non-overlapping substrings that is also a valid partitioning for the second string. This problem has applications in bioinformatics e.g. in analyzing related DNA or protein sequences. For strings with lengths less than about 1000 letters, a previously published integer linear programming (ILP) formulation yields, when solved with a state-of-the-art solver such as CPLEX, satisfactory results. In this work, we propose a new, alternative ILP model that is compared to the former one. While a polyhedral study shows the linear programming relaxations of the two models to be equally strong, a comprehensive experimental comparison using real-world as well as artificially created benchmark instances indicates substantial computational advantages of the new formulation.

Computational performance evaluation of two integer linear programming models for the minimum common string partition problem

An artificial bioindicator system is developed in order to solve a network intrusion detection problem. The system, inspired by an ecological approach to biological immune systems, evolves a population of agents that learn to survive in their environment. An adaptation process allows the transformation of the agent population into a bioindicator that is capable of reacting to system anomalies. Two characteristics stand out in our proposal. On the one hand, it is able to discover new, previously unseen attacks, and on the other hand, contrary to most of the existing systems for network intrusion detection, it does not need any previous training. We experimentally compare our proposal with three state-of-the-art algorithms and show that it outperforms the competing approaches on widely used benchmark data.

An artificial bioindicator system for network intrusion detection

This chapter presents an example of a hybrid metaheuristic for optimization based on the following general idea. General MIP solvers such as CPLEX and GUROBI are often very effective up to a certain, problem-specific instance size. When given a problem instance too large to be directly solved by a MIP solver, it might be possible to reduce the problem instance in a clever way such that the resulting reduced problem instance contains high-quality solutions—or even optimal solutions—to the original problem instance and such that the reduced problem instance can be effectively solved by the MIP solver. In this way, it would be possible to take profit from valuable Operations Research expertise that went into the development of the MIP solvers, even in the context of problem instances too large to be solved directly.

Christian Blum

Papers

Self-synchronized duty-cycling in sensor networks with energy harvesting capabilities: the static network case

Solving the Longest Common Subsequence Problem Concerning Non-Uniform Distributions of Letters in Input Strings

Computational performance evaluation of two integer linear programming models for the minimum common string partition problem

An artificial bioindicator system for network intrusion detection

Hybridization Based on Problem Instance Reduction