An Autonomous Chemical Robot Discovers the Rules of Inorganic Coordination Chemistry without Prior Knowledge

We present a chemical discovery robot for the efficient and reliable discovery of supramolecular architectures through the exploration of a huge reaction space exceeding ten billion combinations. The system was designed to search for areas of reactivity found through autonomous selection of the reagent types, amounts, and reaction conditions aiming for combinations that are reactive. The process consists of two parts where reagents are mixed together, choosing from one type of aldehyde, one amine and one azide (from a possible family of two amines, two aldehydes and four azides) with different volumes, ratios, reaction times, and temperatures, whereby the reagents are passed through a copper coil reactor. Next, either cobalt or iron is added, again from a large number of possible quantities. The reactivity was determined by evaluating differences in pH, UV‐Vis, and mass spectra before and after the search was started. The algorithm was focused on the exploration of interesting regions, as defined by the outputs from the sensors, and this led to the discovery of a range of 1‐benzyl‐(1,2,3‐triazol‐4‐yl)‐N‐alkyl‐(2‐pyridinemethanimine) ligands and new complexes: [Fe(L¹)₂](ClO₄)₂ ( 1 ); [Fe(L²)₂](ClO₄)₂ ( 2 ); [Co₂(L³)₂](ClO₄)₄ ( 3 ); [Fe₂(L³)₂](ClO₄)₄ ( 4 ), which were crystallised and their structure confirmed by single‐crystal X‐ray diffraction determination, as well as a range of new supramolecular clusters discovered in solution using high‐resolution mass spectrometry.     

可压缩颗粒圆孔射流并行直接数值模拟算法研究

对空间模式发展的气固两相圆孔射流中颗粒与流体双相耦合作用进行了并行环境下的直接数值模拟算法研究。气相流场采用可压缩的N-S方程直接求解。计算颗粒场时,采用Lagrangian方法跟踪实际的颗粒运动。利用并行求解算法,实现了颗粒穿越边界面的模拟。为了模拟颗粒对流体的作用,考虑了颗粒和流体的双相耦合。在本文的计算条件下,颗粒的直径远小于网格的间距,平均的Kolmogorov尺度和网格的间距在一个量级,保证了DNS的要求。气相和颗粒相的应力与实验的对比研究表明,本文的颗粒并行程序是可信的。     

Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field

This article describes the application of our distributed computing framework for crystal structure prediction (CSP) the modified genetic algorithms for crystal and cluster prediction (MGAC), to predict the crystal structure of flexible molecules using the general Amber force field (GAFF) and the CHARMM program. The MGAC distributed computing framework includes a series of tightly integrated computer programs for generating the molecule's force field, sampling crystal structures using a distributed parallel genetic algorithm and local energy minimization of the structures followed by the classifying, sorting, and archiving of the most relevant structures. Our results indicate that the method can consistently find the experimentally known crystal structures of flexible molecules, but the number of missing structures and poor ranking observed in some crystals show the need for further improvement of the potential. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009     

The project scheduling problem with production and consumption of resources: A list-scheduling based algorithm

The paper deals with algorithms for applying classical list scheduling to a project scheduling problem where the units of resources are produced or consumed at the occurrence of precedence-related events. It is shown that the feasibility variant of the project scheduling problem is NP-complete. Moreover, polynomial-time scheduling algorithms are devised for the three cases where the occurrence time sequence of all events or the consuming events or the producing events is given in advance. By enumerating these sequences (called linear orders), one obtains a list-scheduling based algorithm for minimizing the makespan of a project scheduling problem with production and consumption of resources.     

Proximal-Point Algorithm Using a Linear Proximal Term

Proximal-point algorithms (PPAs) are classical solvers for convex optimization problems and monotone variational inequalities (VIs). The proximal term in existing PPAs usually is the gradient of a certain function. This paper presents a class of PPA-based methods for monotone VIs. For a given current point, a proximal point is obtained via solving a PPA-like subproblem whose proximal term is linear but may not be the gradient of any functions. The new iterate is updated via an additional slight calculation. Global convergence of the method is proved under the same mild assumptions as the original PPA. Finally, profiting from the less restrictions on the linear proximal terms, we propose some parallel splitting augmented Lagrangian methods for structured variational inequalities with separable operators. B.S. He was supported by NSFC Grant 10571083 and Jiangsu NSF Grant BK2008255.     

An Algorithm for the Global Optimization of a Class of Continuous Minimax Problems

We propose an algorithm for the global optimization of continuous minimax problems involving polynomials. The method can be described as a discretization approach to the well known semi-infinite formulation of the problem. We proceed by approximating the infinite number of constraints using tools and techniques from semidefinite programming. We then show that, under appropriate conditions, the SDP approximation converges to the globally optimal solution of the problem. We also discuss the numerical performance of the method on some test problems. Financial support of EPSRC Grant GR/T02560/01 gratefully acknowledged.     

Efficient algorithms for wavelength assignment on trees of rings

A fundamental problem in communication networks is wavelength assignment (WA): given a set of routing paths on a network, assign a wavelength to each path such that the paths with the same wavelength are edge-disjoint, using the minimum number of wavelengths. The WA problem is NP-hard for a tree of rings network which is well used in practice. In this paper, we give an efficient algorithm which solves the WA problem on a tree of rings with an arbitrary (node) degree using at most 3L wavelengths and achieves an approximation ratio of 2.75 asymptotically, where L is the maximum number of paths on any link in the network. The 3L upper bound is tight since there are instances of the WA problem that require 3L wavelengths even on a tree of rings with degree four. We also give a 3L and 2-approximation (resp. 2.5-approximation) algorithm for the WA problem on a tree of rings with degree at most six (resp. eight). Previous results include: 4L (resp. 3L) wavelengths for trees of rings with arbitrary degrees (resp. degree at most eight), and 2-approximation (resp. 2.5-approximation) algorithm for trees of rings with degree four (resp. six).     

An effective solution for a real cutting stock problem in manufacturing plastic rolls

We confront a practical cutting stock problem from a production plant of plastic rolls. The problem is a variant of the well-known one dimensional cutting stock, with particular constraints and optimization criteria defined by the experts of the company. We start by giving a problem formulation in which optimization criteria have been considered in linear hierarchy according to expert preferences, and then propose a heuristic solution based on a GRASP algorithm. The generation phase of this algorithm solves a simplified version which is rather similar to the conventional one dimensional cutting stock. To do that, we propose a Sequential Heuristic Randomized Procedure (SHRP). Then in the repairing phase, the solution of the simplified problem is transformed into a solution to the real problem. For experimental study we have chosen a set of problem instances of com-mon use to compare SHRP with another recent approach. Also, we show by means of examples, how our approach works over instances taken from the real production process. All authors are supported by MEC-FEDER Grant TIN2007-67466-C02-01 and by contract CN-05-127 of the University of Oviedo and the company ERVISA, and by FICYT under grant BP04-021.     

Permutation-induced acyclic networks for the job shop scheduling problem

In the literature of the combinatorial optimization problems, it is a commonplace to find more than one mathematical model for the same problem. The significance of a model may be measured in terms of the efficiency of the solution algorithms that can be built upon it. The purpose of this article is to present a new network model for the well known combinatorial optimization problem – the job shop scheduling problem. The new network model has similar structure as the disjunctive graph model except that it uses permutations of jobs as decision variables instead of the binary decision variables associated with the disjunctive arcs. To assess the significance of the new model, the performances of exact branch-and-bound algorithmic implementations that are based on both the new model and the disjunctive graph model are compared.     

Non-negatively constrained image deblurring with an inexact interior point method

Nonlinear image deblurring procedures based on probabilistic considerations have been widely investigated in the literature. This approach leads to model the deblurring problem as a large scale optimization problem, with a nonlinear, convex objective function and non-negativity constraints on the sign of the variables. The interior point methods have shown in the last years to be very reliable in nonlinear programs. In this paper we propose an inexact Newton interior point (IP) algorithm designed for the solution of the deblurring problem. The numerical experience compares the IP method with another state-of-the-art method, the Lucy Richardson algorithm, and shows a significant improvement of the processing time.