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

In this paper, we evaluate and compare the quality and structure of roadmaps constructed from parallelizing sampling-based motion planning algorithms against that of roadmaps constructed using sequential planner. Also, we make an argument and provide experimental results that show that motion planning problems involving heterogenous environments (common in most realistic and large-scale motion planning) is a natural fit for spatial subdivision-based parallel processing. Spatial subdivision-based parallel processing approach is suited for heterogeneous environments because it allows for local adaption in solving a global problem while taking advantage of scalability that is possible with parallel processing.

The anatomy of a distributed motion planning roadmap

Multi-robot motion planning (MRMP) is the problem of finding collision-free paths for a set of robots in a continuous state space. The difficulty of MRMP increases with the number of robots and is exacerbated in environments with narrow passages that robots must pass through, like warehouse aisles where coordination between robots is required. In single-robot settings, topology-guided motion planning methods have shown improved performance in these constricted environments. In this work, we extend an existing topology-guided single-robot motion planning method to the multi-robot domain to leverage the improved efficiency provided by topological guidance. We demonstrate our method's ability to efficiently plan paths in complex environments with many narrow passages, scaling to robot teams of size up to 25 times larger than existing methods in this class of problems. By leveraging knowledge of the topology of the environment, we also find higher-quality solutions than other methods.

Scalable Multi-robot Motion Planning for Congested Environments Using Topological Guidance

This panel seeks to help faculty and other research mentors engage undergraduates in their research. The panel addresses the benefits of working with undergraduates, funding opportunities, best practices in supervising undergraduate research, and finding additional resources.

/pdf/cra-e-panel-on-undergraduate-research-52csqljhs1.pdf

CRA-E Panel on Undergraduate Research

Nearest-neighbor finding is a major bottleneck for sampling-based motion planning algorithms The cost of finding nearest neighbors grows with the size of the roadmap, leading to a significant computational bottleneck for problems which require many configurations to find a solution In this letter, we develop a method of mapping configurations of a jointed robot to neighborhoods in the workspace that supports fast search for configurations in nearby neighborhoods This expedites nearest-neighbor search by locating a small set of the most likely candidates for connecting to the query with a local plan We show that this filtering technique can preserve asymptotically-optimal guarantees with modest requirements on the distance metric We demonstrate the method's efficacy in planning problems for rigid bodies and both fixed and mobile-base manipulators

/pdf/asymptotically-optimal-topological-nearest-neighbor-4r1yrr64y6.pdf

Asymptotically-Optimal Topological Nearest-Neighbor Filtering

Large-scale graph computing has become critical due to the ever-increasing size of data. However, distributed graph computations are limited in their scalability and performance due to the heavy communication inherent in such computations. This is exacerbated in scale-free networks, such as social and web graphs, which contain hub vertices that have large degrees and therefore send a large number of messages over the network. Furthermore, many graph algorithms and computations send the same data to each of the neighbors of a vertex. Our proposed approach recognizes this, and reduces communication performed by the algorithm without change to user-code, through a hierarchical machine model imposed upon the input graph. The hierarchical model takes advantage of locale information of the neighboring vertices to reduce communication, both in message volume and total number of bytes sent. It is also able to better exploit the machine hierarchy to further reduce the communication costs, by aggregating traffic between different levels of the machine hierarchy. Results of an implementation in the STAPL GL shows improved scalability and performance over the traditional level-synchronous approach, with 2.5×-8× improvement for a variety of graph algorithms at 12,000+ cores.

https://dl.acm.org/doi/pdf/10.1145/2688500.2700994

Nancy M. Amato

Papers

The anatomy of a distributed motion planning roadmap

Scalable Multi-robot Motion Planning for Congested Environments Using Topological Guidance

CRA-E Panel on Undergraduate Research

Asymptotically-Optimal Topological Nearest-Neighbor Filtering

A hierarchical approach to reducing communication in parallel graph algorithms