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

Imagine a phone directory containing N names arranged in completely random order. In order to find someone's phone number with a probability of , any classical algorithm (whether deterministic or probabilistic) will need to look at a minimum of names. Quantum mechanical systems can be in a

Sequential quadratic programming (SQP) methods have proved highly effective for solving constrained optimization problems with smooth nonlinear functions in the objective and constraints. Here we consider problems with general inequality constraints (linear and nonlinear). We assume that first derivatives are available, and that the constraint gradients are sparse. We discuss

Performance modelling is concerned with the capture and analysis of the dynamic behaviour of computer and communication systems. The size and complexity of many modern systems result in large, complex models. A compositional approach decomposes the system into subsystems that are smaller and more

A new learning algorithm for multilayer feedforward networks, RPROP, is proposed. To overcome the inherent disadvantages of pure gradient-descent, RPROP performs a local adaptation of the weight-updates according to the behaviour of the errorfunction. In substantial difference to other adaptive

method that solves the optimization problem over the network. The relation of averaging time to the second largest eigenvalue naturally relates it to the mixing time of a random walk with transition probabilities derived from the gossip algorithm. We use this connection to study the performance

In an earlier paper, we introduced a new “boosting” algorithm called AdaBoost which, theoretically, can be used to significantly reduce the error of any learning algorithm that consistently generates classifiers whose performance is a little better than random guessing. We also introduced

The ICP (Iterative Closest Point) algorithm is widely used for geometric alignment of three-dimensional models when an initial estimate of the relative pose is known. Many variants of ICP have been proposed, affecting all phases of the algorithm from the selection and matching of points

Despite many empirical successes of spectral clustering methods -- algorithms that cluster points using eigenvectors of matrices derived from the distances between the points -- there are several unresolved issues. First, there is a wide variety of algorithms that use the eigenvectors

, comprehensible production rules in domains where problems of poor description language and/or noise may be present. Implementations of the cn2, id3 and aq algorithms are compared on three medical classification tasks.