Evaluation of Multi-Objective Optimization Algorithms for NMR Chemical Shift Assignment

An automated NMR chemical shift assignment algorithm was developed using multi-objective optimization techniques. The problem is modeled as a combinatorial optimization problem and its objective parameters are defined separately in different score functions. Some of the heuristic approaches of evolutionary optimization are employed in this problem model. Both, a conventional genetic algorithm and multi-objective methods, i.e., the non-dominated sorting genetic algorithms II and III (NSGA2 and NSGA3), are applied to the problem. The multi-objective approaches consider each objective parameter separately, whereas the genetic algorithm followed a conventional way, where all objectives are combined in one score function. Several improvement steps and repetitions on these algorithms are performed and their combinations are also created as a hyper-heuristic approach to the problem. Additionally, a hill-climbing algorithm is also applied after the evolutionary algorithm steps. The algorithms are tested on several different datasets with a set of 11 commonly used spectra. The test results showed that our algorithm could assign both sidechain and backbone atoms fully automatically without any manual interactions. Our approaches could provide around a 65% success rate and could assign some of the atoms that could not be assigned by other methods.     

A Multi-Objective Approach for Drug Repurposing in Preeclampsia

Preeclampsia is a hypertensive disorder that occurs during pregnancy. It is a complex disease with unknown pathogenesis and the leading cause of fetal and maternal mortality during pregnancy. Using all drugs currently under clinical trial for preeclampsia, we extracted all their possible targets from the DrugBank and ChEMBL databases and labeled them as “targets”. The proteins labeled as “off-targets” were extracted in the same way but while taking all antihypertensive drugs which are inhibitors of ACE and/or angiotensin receptor antagonist as query molecules. Classification models were obtained for each of the 55 total proteins (45 targets and 10 off-targets) using the TPOT pipeline optimization tool. The average accuracy of the models in predicting the external dataset for targets and off-targets was 0.830 and 0.850, respectively. The combinations of models maximizing their virtual screening performance were explored by combining the desirability function and genetic algorithms. The virtual screening performance metrics for the best model were: the Boltzmann-Enhanced Discrimination of ROC (BEDROC)_α=160.9 = 0.258, the Enrichment Factor (EF)_1% = 31.55 and the Area Under the Accumulation Curve (AUAC) = 0.831. The most relevant targets for preeclampsia were: AR, VDR, SLC6A2, NOS3 and CHRM4, while ABCG2, ERBB2, CES1 and REN led to the most relevant off-targets. A virtual screening of the DrugBank database identified estradiol, estriol, vitamins E and D, lynestrenol, mifrepristone, simvastatin, ambroxol, and some antibiotics and antiparasitics as drugs with potential application in the treatment of preeclampsia.     

基于三线性分灾模型的结构多目标抗震优化设计

基于分灾抗震设计概念,发展了基于三线性分灾模型的结构多目标优化设计方法。以防屈曲支撑为分灾构件的框架结构为例,针对分灾构件设计参数,采用多目标遗传算法进行分灾结构多目标优化设计。最终得到了分灾框架结构分灾构件用量和层间位移角等重要特性的多目标优化关系,并进行了相关讨论。结果表明,结构多目标分灾优化模型可以综合考虑结构造价和抗震性能等,并可以根据目标偏好有效地满足设计需求;分灾构件对抗震性能的作用随着震级增大而增强,使用分灾构件的结构能够更好地抵御强震的作用。     

Multi-Objective Optimization of Braun-Type Exothermic Reactor for Ammonia Synthesis

The exothermic reactor for ammonia synthesis is a primary device determining the performance of the energy storage system. The Braun-type ammonia synthesis reactor is used as the exothermic reactor to improve the heat release rate. Due to the entirely different usage scenarios and design objectives, its parameters need to be redesigned and optimized. Based on finite-time thermodynamics, a one-dimensional model is established to analyze the effects of inlet gas molar flow rate, hydrogen–nitrogen ratio, reactor length and inlet temperature on the total entropy generation rate and the total exothermic rate of the reactor. It’s found that the total exothermic rate mainly depends on the inlet molar flow rate. Furthermore, considering the minimum total entropy generation rate and maximum total exothermic rate, the NSGA-II algorithm is applied to optimize seven reactor parameters including the inlet molar flow rate, lengths and temperatures of the three reactors. Lastly, the optimized reactor is obtained from the Pareto front using three fuzzy decision methods and deviation index. Compared with the reference reactor, the total exothermic rate of the optimized reactor is improved by 12.6% while the total entropy generation rate is reduced by 3.4%. The results in this paper can provide some guidance for the optimal design and application of exothermic reactors in practical engineering.     

突发事件下应急物资多目标优化调度模型与算法研究：以新冠肺炎疫情为例

突发事件下应急物资调度具有高度不确定性与动态性,应急物资跨区域调度计划能否科学合理制定对应急救援的有效开展具有重要影响。以武汉市新冠肺炎疫情为例,考虑应急物资跨区域调配的时效差异、地域分散以及资金消耗等要素,建立多周期下包含软硬需求时间窗约束的多物资品种、运输方式的跨区域三级动态物资调度网络模型,并设计一种带变异操作的动态变惯性权重自适应粒子群算法(VDCWPSO),利用疫情算例验证该算法的有效性和可行性。研究结果表明,在保障应急物资供应时效性、公平性、经济性原则下,物资跨区域调度可以缓解资源严重短缺状况、提高医用物资利用率,研究可为突发事件下应急物资调度计划的制定与动态调整提供决策支持。     

电热耦合综合能源系统双阶段多目标规划研究

多能耦合系统是未来分布式能源供给方式的重要发展方向。为了实现电热耦合能源供给系统的合理规划、促进能源供给与消费的经济与环保的协调发展,提出一种面向电热耦合能源系统的综合能源系统双阶段规划优化方法。模型的第一阶段是在投资和环境最优的目标下实现电热耦合综合能源系统的合理规划,第二阶段是在考虑设备运行特性的基础上对规划的结果进行运行优化,以获得能源系统的最优运行方案,并从多个指标验证规划方案的合理性。利用NSGA-II算法求得模型进的帕累托解集,使用多准则妥协优化法从帕累托解集中决策出最优配置方案。仿真结果表明,提出的双阶段多目标综合能源规划方法能够实现能源供给系统的经济与环保双优。     

资源受限下森林火灾应急救援多目标调度优化

许多森林火灾由于救援资源受限而不能在第一时间扑灭,导致火灾扩大蔓延,进而造成更大的森林资源损失。因此,在救援资源受限情形下,如何对消防救援车辆进行合理的调度安排以快速和低成本地扑灭火灾已成为亟待解决的现实问题。本文研究了一类资源受限下森林火灾应急救援多目标调度优化问题,为该问题构建了多目标混合整数非线性规划模型,优化目标为同时最小化总灭火救援时间和救援车辆总行驶距离。为有效求解该问题,首先将上述非线性模型等价转化为线性模型。然后提出ε-约束法和模糊逻辑相结合的算法对问题进行求解。最后,以大兴安岭山发生的火灾案例和随机生成仿真算例对模型和算法有效性进行验证,结果表明所提出的模型和算法能够有效解决资源受限下森林火灾应急救援问题,并为决策者提供最优的消防调度方案。     

决策者具有(严格)凸性偏好结构下的一类交互式多目标决策方法

为了更好地解决决策者具有(严格)凸性偏好结构下的多目标决策问题,一般目标空间为有界凸域的情形常常可以转化为目标空间为有界闭凸区域的情形,首先分析了切割平面及该平面上偏好最优点与被切割平面分割成的为有界闭凸区域的目标空间或目标空间的子集的两个部分之间的关系;然后分析并指出了对于包含全局偏好最优目标方案点的为有界闭凸域的目标空间及其子集(准最优目标集),在确定了切割平面上的偏好最优点后,通过适当地选取供决策者与切割平面的偏好最优点进行比较判断的目标方案点,经过一次比较就可以确定一个新的范围更小的包含全局偏好最优目标方案点的目标空间的有界闭凸子区域(准最优目标集).为获取切割平面上的偏好最优点,提出了改进的坐标轮换法.在这些结论和方法的基础上,提出了决策者具有(严格)凸性偏好结构下的一类交互式多目标决策方法,要求决策者提供较易的偏好性息,决策效能较好.     

Convex composite multi-objective nonsmooth programming

This paper examines nonsmooth constrained multi-objective optimization problems where the objective function and the constraints are compositions of convex functions, and locally Lipschitz and Gâteaux differentiable functions. Lagrangian necessary conditions, and new sufficient optimality conditions for efficient and properly efficient solutions are presented. Multi-objective duality results are given for convex composite problems which are not necessarily convex programming problems. Applications of the results to new and some special classes of nonlinear programming problems are discussed. A scalarization result and a characterization of the set of all properly efficient solutions for convex composite problems are also discussed under appropriate conditions.This research was partially supported by the Australian Research Council grant A68930162.This author wishes to acknowledge the financial support of the Australian Research Council.     

超临界CO2布雷登循环热电联供系统多目标优化

本文研究了以超临界CO₂布雷登循环为原动机的热电联供系统,对系统主要运行参数进行了分析,得到运行参数对于系统热力学性能和经济性能的影响规律。同时,以一次能源利用率和单位输出成本作为目标函数,采用多目标遗传算法对系统进行了优化;在优化结果的基础上,通过TOPSIS法决策出最优解,并与单目标最优解进行对比。结果表明,透平进口温度、透平进口压力和压缩机进口温度的增大有利于系统效率的提高;作为代价,成本也相应增加。在热电比0~4范围内,尽可能增大热电比能够最大程度上降低系统的单位输出成本,提高能源的利用率。