The increase in the number of large data sets and the complexity of current probabilistic sequence evolution models necessitates fast and reliable phylogeny reconstruction methods. We describe a new approach, based on the maximum- likelihood principle, which clearly satisfies these requirements. The core of this method is a simple hill-climbing algorithm that adjusts tree topology and branch lengths simultaneously. This algorithm starts from an initial tree built by a fast distance-based method and modifies this tree to improve its likelihood at each iteration. Due to this simultaneous adjustment of the topology and branch lengths, only a few iterations are sufficient to reach an optimum. We used extensive and realistic computer simulations to show that the topological accuracy of this new method is at least as high as that of the existing maximum-likelihood programs and much higher than the performance of distance-based and parsimony approaches. The reduction of computing time is dramatic in comparison with other maximum-likelihood packages, while the likelihood maximization ability tends to be higher. For example, only 12 min were required on a standard personal computer to analyze a data set consisting of 500 rbcL sequences with 1,428 base pairs from plant plastids, thus reaching a speed of the same order as some popular distance-based and parsimony algorithms. This new method is implemented in the PHYML program, which is freely available on our web page: http://www.lirmm.fr/w3ifa/MAAS/. (Algorithm; computer simulations; maximum likelihood; phylogeny; rbcL; RDPII project.) The size of homologous sequence data sets has in- creased dramatically in recent years, and many of these data sets now involve several hundreds of taxa. More- over, current probabilistic sequence evolution models (Swofford et al., 1996 ; Page and Holmes, 1998 ), notably those including rate variation among sites (Uzzell and Corbin, 1971 ; Jin and Nei, 1990 ; Yang, 1996 ), require an increasing number of calculations. Therefore, the speed of phylogeny reconstruction methods is becoming a sig- nificant requirement and good compromises between speed and accuracy must be found. The maximum likelihood (ML) approach is especially accurate for building molecular phylogenies. Felsenstein (1981) brought this framework to nucleotide-based phy- logenetic inference, and it was later also applied to amino acid sequences (Kishino et al., 1990). Several vari- ants were proposed, most notably the Bayesian meth- ods (Rannala and Yang 1996; and see below), and the discrete Fourier analysis of Hendy et al. (1994), for ex- ample. Numerous computer studies (Huelsenbeck and Hillis, 1993; Kuhner and Felsenstein, 1994; Huelsenbeck, 1995; Rosenberg and Kumar, 2001; Ranwez and Gascuel, 2002) have shown that ML programs can recover the cor- rect tree from simulated data sets more frequently than other methods can. Another important advantage of the ML approach is the ability to compare different trees and evolutionary models within a statistical framework (see Whelan et al., 2001, for a review). However, like all optimality criterion-based phylogenetic reconstruction approaches, ML is hampered by computational difficul- ties, making it impossible to obtain the optimal tree with certainty from even moderate data sets (Swofford et al., 1996). Therefore, all practical methods rely on heuristics that obtain near-optimal trees in reasonable computing time. Moreover, the computation problem is especially difficult with ML, because the tree likelihood not only depends on the tree topology but also on numerical pa- rameters, including branch lengths. Even computing the optimal values of these parameters on a single tree is not an easy task, particularly because of possible local optima (Chor et al., 2000). The usual heuristic method, implemented in the pop- ular PHYLIP (Felsenstein, 1993 ) and PAUP ∗ (Swofford, 1999 ) packages, is based on hill climbing. It combines stepwise insertion of taxa in a growing tree and topolog- ical rearrangement. For each possible insertion position and rearrangement, the branch lengths of the resulting tree are optimized and the tree likelihood is computed. When the rearrangement improves the current tree or when the position insertion is the best among all pos- sible positions, the corresponding tree becomes the new current tree. Simple rearrangements are used during tree growing, namely "nearest neighbor interchanges" (see below), while more intense rearrangements can be used once all taxa have been inserted. The procedure stops when no rearrangement improves the current best tree. Despite significant decreases in computing times, no- tably in fastDNAml (Olsen et al., 1994 ), this heuristic becomes impracticable with several hundreds of taxa. This is mainly due to the two-level strategy, which sepa- rates branch lengths and tree topology optimization. In- deed, most calculations are done to optimize the branch lengths and evaluate the likelihood of trees that are finally rejected. New methods have thus been proposed. Strimmer and von Haeseler (1996) and others have assembled four- taxon (quartet) trees inferred by ML, in order to recon- struct a complete tree. However, the results of this ap- proach have not been very satisfactory to date (Ranwez and Gascuel, 2001 ). Ota and Li (2000, 2001) described

A simple, fast, and accurate algorithm to estimate large phylogenies by maximum likelihood.

NAMD is a parallel molecular dynamics code designed for high‐performance simulation of large biomolecular systems. NAMD scales to hundreds of processors on high‐end parallel platforms, as well as tens of processors on low‐cost commodity clusters, and also runs on individual desktop and laptop computers. NAMD works with AMBER and CHARMM potential functions, parameters, and file formats. This article, directed to novices as well as experts, first introduces concepts and methods used in the NAMD program, describing the classical molecular dynamics force field, equations of motion, and integration methods along with the efficient electrostatics evaluation algorithms employed and temperature and pressure controls used. Features for steering the simulation across barriers and for calculating both alchemical and conformational free energy differences are presented. The motivations for and a roadmap to the internal design of NAMD, implemented in C++ and based on Charm++ parallel objects, are outlined. The factors affecting the serial and parallel performance of a simulation are discussed. Finally, typical NAMD use is illustrated with representative applications to a small, a medium, and a large biomolecular system, highlighting particular features of NAMD, for example, the Tcl scripting language. The article also provides a list of the key features of NAMD and discusses the benefits of combining NAMD with the molecular graphics/sequence analysis software VMD and the grid computing/collaboratory software BioCoRE. NAMD is distributed free of charge with source code at www.ks.uiuc.edu. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1781–1802, 2005

/pdf/scalable-molecular-dynamics-with-namd-3j7xyc70g4.pdf

Scalable Molecular Dynamics with NAMD

An analogy with the way ant colonies function has suggested the definition of a new computational paradigm, which we call ant system (AS). We propose it as a viable new approach to stochastic combinatorial optimization. The main characteristics of this model are positive feedback, distributed computation, and the use of a constructive greedy heuristic. Positive feedback accounts for rapid discovery of good solutions, distributed computation avoids premature convergence, and the greedy heuristic helps find acceptable solutions in the early stages of the search process. We apply the proposed methodology to the classical traveling salesman problem (TSP), and report simulation results. We also discuss parameter selection and the early setups of the model, and compare it with tabu search and simulated annealing using TSP. To demonstrate the robustness of the approach, we show how the ant system (AS) can be applied to other optimization problems like the asymmetric traveling salesman, the quadratic assignment and the job-shop scheduling. Finally we discuss the salient characteristics-global data structure revision, distributed communication and probabilistic transitions of the AS.

/pdf/ant-system-optimization-by-a-colony-of-cooperating-agents-gw00wix2tf.pdf

Ant system: optimization by a colony of cooperating agents

We present a new family of subgradient methods that dynamically incorporate knowledge of the geometry of the data observed in earlier iterations to perform more informative gradient-based learning. Metaphorically, the adaptation allows us to find needles in haystacks in the form of very predictive but rarely seen features. Our paradigm stems from recent advances in stochastic optimization and online learning which employ proximal functions to control the gradient steps of the algorithm. We describe and analyze an apparatus for adaptively modifying the proximal function, which significantly simplifies setting a learning rate and results in regret guarantees that are provably as good as the best proximal function that can be chosen in hindsight. We give several efficient algorithms for empirical risk minimization problems with common and important regularization functions and domain constraints. We experimentally study our theoretical analysis and show that adaptive subgradient methods outperform state-of-the-art, yet non-adaptive, subgradient algorithms.

Adaptive Subgradient Methods for Online Learning and Stochastic Optimization.

This paper introduces the ant colony system (ACS), a distributed algorithm that is applied to the traveling salesman problem (TSP). In the ACS, a set of cooperating agents called ants cooperate to find good solutions to TSPs. Ants cooperate using an indirect form of communication mediated by a pheromone they deposit on the edges of the TSP graph while building solutions. We study the ACS by running experiments to understand its operation. The results show that the ACS outperforms other nature-inspired algorithms such as simulated annealing and evolutionary computation, and we conclude comparing ACS-3-opt, a version of the ACS augmented with a local search procedure, to some of the best performing algorithms for symmetric and asymmetric TSPs.

http://www-igm.univ-mlv.fr/~lombardy/ens/JavaTTT0708/fourmis.pdf

Ant colony system: a cooperative learning approach to the traveling salesman problem

The theory of deterministic sequencing and scheduling has expanded rapidly during the past years. In this paper we survey the state of the art with respect to optimization and approximation algorithms and interpret these in terms of computational complexity theory. Special cases considered are single machine scheduling, identical, uniform and unrelated parallel machine scheduling, and open shop, flow shop and job shop scheduling. We indicate some problems for future research and include a selective bibliography.

/pdf/optimization-and-approximation-in-deterministic-sequencing-327pfewdb6.pdf

Optimization and Approximation in Deterministic Sequencing and Scheduling: a Survey

We survey and extend the results on the complexity of machine scheduling problems. After a brief review of the central concept of NP-completeness we give a classification of scheduling problems on single, different and identical machines and study the influence of various parameters on their complexity. The problems for which a polynomial-bounded algorithm is available are listed and NP-completeness is established for a large number of other machine scheduling problems. We finally discuss some questions that remain unanswered.

/pdf/complexity-of-machine-scheduling-problems-3kmjz4hlnd.pdf

Complexity of machine scheduling problems

From the Publisher:
In the past three decades local search has grown from a simple heuristic idea into a mature field of research in combinatorial optimization. Local search is still the method of choice for NP-hard problems as it provides a robust approach for obtaining high-quality solutions to problems of a realistic size in a reasonable time. This area of discrete mathematics is of great practical use and is attracting ever increasing attention. The contributions to this book cover local search and its variants from both a theoretical and practical point of view, each with a chapter written by leading authorities on that particular aspect. This book is an important reference volume and an invaluable source of inspiration for advanced students and researchers in discrete mathematics, computer science, operations research, industrial engineering and management science.

/pdf/local-search-in-combinatorial-optimization-23prmvhbr2.pdf

Local Search in Combinatorial Optimization

When a two-dimensional (2D) traveling salesman problem (TSP) is presented on a computer screen, human subjects can produce near-optimal tours in linear time. In this study we tested human performance on a real and virtual floor, as well as in a threedimensional (3D) virtual space. Human performance on the real floor is as good as that on a computer screen. Performance on a virtual floor is very similar, while that in a 3D space is slightly but systematically worse. We modeled these results by a graph pyramid algorithm. The same algorithm can account for the results with 2D and 3D problems, which suggests that deterioration of performance in the 3D space can be attributed to geometrical relations between hierarchical clustering in a 3D space and coarse-to-fine production of a tour.

The traveling salesman problem

History (A. Hoffman and P. Wolfe). Motivation and Modeling (R. Garfinkel). Computational Complexity (D. Johnson and C. Papadimitriou). Well-Solved Special Cases (P. Gilmore, et al.). Performance Guarantees for Heuristics (D. Johnson and C. Papadimitriou). Probabilistic Analysis of Heuristics (R. Karp and J. Steele). Empirical Analysis of Heuristics (B. Golden and W. Stewart). Polyhedral Theory (M. Grotschel and M. Padberg). Polyhedral Algorithms (M. Padberg and M. Grotschel). Branch and Bound Methods (E. Balas and P. Toth). Hamiltonian Cycles (V. Chvatal). Vehicle Routing (N. Christofides). Bibliography.

The Traveling Salesman Problem: A Guided Tour of Combinatorial Optimization

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