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

Current state-of-the-art motion planners rely on samplingbased planning to explore the problem space for a solution. However, sampling valid configurations in narrow or cluttered workspaces remains a challenge. If a valid path for the robot correlates to a path in the workspace, then the planning process can employ a representation of the workspace that captures its salient topological features. Prior approaches have investigated exploiting geometric decompositions of the workspace to bias sampling; while beneficial in some environments, complex narrow passages remain challenging to navigate.

Dynamic Region-biased Rapidly-exploring Random Trees

Rapidly-exploring Random Tree (RRT), like other sampling-based motion planning methods, has been very successful in solving motion planning problems. Even so, sampling-based planners cannot solve all problems of interest efficiently, so attention is increasingly turning to parallelizing them. However, one challenge in parallelizing RRT is the global computation and communication overhead of nearest neighbor search, a key operation in RRTs. This is a critical issue as it limits the scalability of previous algorithms. We present two parallel algorithms to address this problem. The first algorithm extends existing work by introducing a parameter that adjusts how much local computation is done before a global update. The second algorithm radially subdivides the configuration space into regions, constructs a portion of the tree in each region in parallel, and connects the subtrees,i removing cycles if they exist. By subdividing the space, we increase computation locality enabling a scalable result. We show that our approaches are scalable. We present results demonstrating almost linear scaling to hundreds of processors on a Linux cluster and a Cray XE6 machine.

A scalable distributed RRT for motion planning

The key contribution of this paper is the first general model which can be used to predict the running time of transport sweeps on orthogonal grids for any regular mapping of the grid cells to processors. Our model, which accounts for machine dependent parameters such as computation cost and communication latency, can be used to analyze and compare the effects of various spatial decompositions on the running time of the transport sweep. Insight obtained from the model yields two significant contributions to the theory of optimal transport sweeps on orthogonal grids. First, our model provides a theoretical basis which explains why, and under what circumstances, the column decomposition of the current standard KBA algorithm is superior to the 'balanced' decomposition obtained by classic domain decomposition techniques. Second, our model enables us to identify a new decomposition, we call Hybrid, which proves to be almost as good as, and sometimes superior to, the current standard KBA method. Our analysis covers sweeps in two- and three-dimensional spatial domains, and first considers sweeps in only one direction, and then sweeps involving multiple simultaneous directions. We obtain expressions for the completion time and discuss theoretical results.

A general performance model for parallel sweeps on orthogonal grids for particle transport calculations

An important property of PRM roadmaps is that they provide a good approximation of the connectivity of the free C-space. We present a general framework for building and querying probabilistic roadmaps that includes all previous PRM variants as special cases. In particular, it supports no, complete, or partial node and edge validation and various evaluation schedules for path validation, and it enables path customization for variable, adaptive query requirements. While each of the above features is present in some PRM variant, the general framework proposed here is the only one to include them all. Our framework enables users to choose the best approximation level for their problem. Our experimental evidence shows this can result in significant performance gains.

A general framework for PRM motion planning

In this paper, we present a framework for studying ligand binding which is based on techniques recently developed in the robotics motion planning community. We are especially interested in locating binding sites on the protein for a ligand molecule. Our work investigates the performance of a fully automated motion planner, as well improvements obtained when supplementary user input is collected using a haptic device. Our results applying an obstacle-based probabilistic roadmap motion planning algorithm (\obprm) to some known protein-ligand pairs are very encouraging. In particular, we were able to automatically generate configurations close to, and correctly identify, the true binding site in the three protein-ligand complexes we tested. We find that user input helps the planner, and a haptic device helps the user to understand the protein structure by enabling them to feel the forces which are hard to visualize.

Nancy M. Amato

Papers

Dynamic Region-biased Rapidly-exploring Random Trees

A scalable distributed RRT for motion planning

A general performance model for parallel sweeps on orthogonal grids for particle transport calculations

A general framework for PRM motion planning

Ligand Binding with OBPRM and Haptic User Input: Enhancing Automatic Motion Planning with Virtual Touch