Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

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

We will review some of the major results in random graphs and some of the more challenging open problems. We will cover algorithmic and structural questions. We will touch on newer models, including those related to the WWW.

Random graphs

Planning algorithms are impacting technical disciplines and industries around the world, including robotics, computer-aided design, manufacturing, computer graphics, aerospace applications, drug design, and protein folding. This coherent and comprehensive book unifies material from several sources, including robotics, control theory, artificial intelligence, and algorithms. The treatment is centered on robot motion planning but integrates material on planning in discrete spaces. A major part of the book is devoted to planning under uncertainty, including decision theory, Markov decision processes, and information spaces, which are the “configuration spaces” of all sensor-based planning problems. The last part of the book delves into planning under differential constraints that arise when automating the motions of virtually any mechanical system. Developed from courses taught by the author, the book is intended for students, engineers, and researchers in robotics, artificial intelligence, and control theory as well as computer graphics, algorithms, and computational biology.

Planning Algorithms: Introductory Material

Protein folding is considered to be one of the grand challenge problems in biology. Protein folding refers to how a protein's amino acid sequence, under certain physiological conditions, folds into a stable close-packed three-dimensional structure known as the native state. There are two major problems in protein folding. One, usually called protein structure prediction, is to predict the structure of the protein's native state given only the amino acid sequence. Another important and strongly related problem, often called protein folding, is to study how the amino acid sequence dynamically transitions from an unstructured state to the native state. In this dissertation, we concentrate on the second problem. There are several approaches that have been applied to the protein folding problem, including molecular dynamics, Monte Carlo methods, statistical mechanical models, and lattice models. However, most of these approaches suffer from either overly-detailed simulations, requiring impractical computation times, or overly-simplified models, resulting in unrealistic solutions. 
In this work, we present a novel motion planning based framework for studying protein folding. We describe how it can be used to approximately map a protein's energy landscape, and then discuss how to find approximate folding pathways and kinetics on this approximate energy landscape. In particular, our technique can produce potential energy landscapes, free energy landscapes, and many folding pathways all from a single roadmap. The roadmap can be computed in a few hours on a desktop PC using a coarse potential energy function. In addition, our motion planning based approach is the first simulation method that enables the study of protein folding kinetics at a level of detail that is appropriate (i.e., not too detailed or too coarse) for capturing possible 2-state and 3-state folding kinetics that may coexist in one protein. Indeed, the unique ability of our method to produce large sets of unrelated folding pathways may potentially provide crucial insight into some aspects of folding kinetics that are not available to other theoretical techniques.

A motion planning approach to protein folding

The Standard Template Adaptive Parallel Library (STAPL) is a C++ parallel programming library that provides a collection of distributed data structures (pContainers) and parallel algorithms (pAlgorithms) and a generic methodology for extending them to provide customized functionality STAPL algorithms are written in terms of pViews, which provide a generic access interface to pContainer data by abstracting common data structure concepts Briefly, pViews allow the same pContainer to present multiple interfaces, eg, enabling the same pMatrix to be 'viewed' (or used) as a row-major or column-major matrix, or even as a vector In this paper, we describe the stapl pView concept and its properties pViews generalize the iterator concept and enable parallelism by providing random access to, and an ADT for, collections of elements We illustrate how pViews provide support for managing the tradeoff between expressivity and performance and examine the performance overhead incurred when using pViews

The STAPL pView

The problem addressed in the distributed reconfiguration of a metamorphic robotic system composed of any number of two dimensional hexagonal modules from specific initial to specific goal configurations. The initial configuration considered is a straight chain of modules, while the goal configurations considered satisfy a more general admissibility condition. A centralized algorithm is described for determining whether an arbitrary goal configuration is admissible. The main result of the paper is a distributed algorithm for reconfiguring a straight chain into an admissible goal configuration. Different heuristics are proposed to improve the performance of the reconfiguration algorithm and simulation results demonstrate the use of these heuristics.© (2000) COPYRIGHT SPIE--The International Society for Optical Engineering. Downloading of the abstract is permitted for personal use only.

Distributed reconfiguration of hexagonal metamorphic robots in two dimensions

This paper extends the concept of “probabilistic completeness” defined for motion planners in state space (or configuration space) to the concept of “probabilistic completeness under uncertainty” for motion planners in belief space. Accordingly, an approach is proposed to verify the probabilistic completeness of the sampling-based planners in belief space. Finally, through the proposed approach, it is shown that under mild conditions the sampling-based methods constructed based on the abstract framework of FIRM (Feedback-based Information Roadmap Method) are probabilistically complete under uncertainty.

On the probabilistic completeness of the sampling-based feedback motion planners in belief space

Reachable volumes are a geometric representation of the regions the joints of a robot can reach. They can be used to generate constraint satisfying samples for problems including complicated linkage robots (e.g. closed chains and graspers). They can also be used to assist robot operators and to help in robot design.We show that reachable volumes have an O(1) complexity in unconstrained problems as well as in many constrained problems. We also show that reachable volumes can be computed in linear time and that reachable volume samples can be generated in linear time in problems without constraints. We experimentally validate reachable volume sampling, both with and without constraints on end effectors and/or internal joints. We show that reachable volume samples are less likely to be invalid due to self-collisions, making reachable volume sampling significantly more efficient for higher dimensional problems. We also show that these samples are easier to connect than others, resulting in better connected roadmaps. We demonstrate that our method can be applied to 262-dof, multi-loop, and tree-like linkages including combinations of planar, prismatic and spherical joints. In contrast, existing methods either cannot be used for these problems or do not produce good quality solutions.

Nancy M. Amato

Papers

A motion planning approach to protein folding

The STAPL pView

Distributed reconfiguration of hexagonal metamorphic robots in two dimensions

On the probabilistic completeness of the sampling-based feedback motion planners in belief space

Sampling based motion planning with reachable volumes: Application to manipulators and closed chain systems