Collaborative Research: Implementation of Tabu Search for the Design of Novel Molecules using Parallel Computers

研究：产品设计方法是一种允许合成具有特定特性的新材料的机制。计算分子设计的两个挑战是：(1)预测给定分子的物理和化学性质的能力；(2)解决大型优化问题的能力，该问题源于为给定应用寻找最佳分子的能力。分子表征的研究可以以合理的精度预测常见分子的许多物理和化学性质。一套能够利用并行计算硬件高效解决大型混合整数优化问题的并行算法是目前缺少的技术。这个项目的重点是禁忌搜索的应用，这是一种解决这类优化问题的随机技术，用于新型聚合物的分子设计。禁忌搜索使用邻域搜索算法，该算法在搜索整个解空间时效率很高，能够在合理的时间内找到全局最优解。这些算法可以并行化，因为解决方案集的每个成员都可以独立更新。作为该项目的一部分，pi计划开发适合在工作站集群上使用的并行实现。这项工作将侧重于改进，以处理预测聚合物物理性质时出现的约束类型，并将这些改进应用于多处理器工作站集群的并行实现中。影响：定制分子在化学加工工业中具有巨大的潜力。-这项小额探索性研究补助金将允许两名年轻的pi进入一个全新的研究领域。这个本科院校罗斯-霍尔曼和堪萨斯大学之间的合作项目将为本科生提供参与研究的机会，否则他们将无法参与研究。

Research:Product design methodology is a mechanism that permits the synthesis of new materials with specifically tailored properties. Two challenges in computational molecular design are (1) the ability to predict the physical and chemical properties of a given molecule and (2) the ability to solve the large optimization problem which arises from the search for the best molecule for a given application. Research in molecular characterization can predict many physical and chemical properties to a reasonable accuracy for common molecules. A missing technology is a set of parallel algorithms which can efficiently solve the large mixed-integer optimization problems using parallel computing hardware. This project focuses the application of tabu search, a stochastic technique for the solution of such optimization problems, to the molecular design of novel polymers.Tabu search uses a neighborhood search algorithm which is efficient at searching the entire solution space, thus enabling globally optimal solutions to be found within a reasonable time. These algorithms are amenable to parallelization since each member of a solution set can be updated independently. As part of this project, the PIs plan to develop a parallel implementation suitable for use on clusters of workstations. The work will focus on the development of improvements to handle the types of constraint that occur when predicting the physical properties of polymers, and the application of these improvements within a parallel implementation for use on clusters of multiprocessor workstations.Impact:-Tailor-made molecules have huge potential in the chemical process industries. -This Small Grant for exploratory research will permit two young PIs to venture into a totally new research area for them. -This collaborative project between an undergraduate institution, Rose-Hulman, and the University of Kansas, will provide opportunities to undergraduates to be involved in research otherwise not open to them.