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排序方式: 共有394条查询结果,搜索用时 46 毫秒
1.
本文通过对大量的黄酮类化合物13C NMR图谱的分析和研究,总结了不同类型的黄酮类化合物的13C NMR图谱特征及化学位移规律.对影响黄酮类化合物结构骨架上不同位置碳原子化学位移的因素进行了分析,建立了用于黄酮类天然产物13C NMR图谱智能解析的知识库. 相似文献
2.
Eric Gifford Mark Johnson Chun-che Tsai 《Journal of computer-aided molecular design》1991,5(4):303-322
Summary The metabolic pathways of medazepam, oxazepam, and diazepam were modeled using graph-theoretic transforms which are incorporable into computer-assisted metabolic analysis programs. The information, represented in the form of a graph-theoretic transform kit, which was obtained from these pathways was then used to predict the metabolites of other benzodiazepine compounds. The transform kits gave statistically significant predictions with respect to a statistical method for evaluating the performance of the transform kits. 相似文献
3.
Currently, most combinatorial optimisation problems have to be solved, if the optimum solution is sought, using general techniques
to explore the space of feasible solutions and, more specifically, through exploratory enumerative procedures in trees and
search graphs. We propose Branch and Win, a general formulation for understanding and synthesising the different tree search
procedures that have been presented in the literature of operations research as well as in that of artificial intelligence.
Several general ideas are also presented, whose application allows designing new hybrid search algorithms, in order to implement
the procedure. 相似文献
4.
Converging Marriage in Honey-Bees Optimization and Application to Stochastic Dynamic Programming 总被引:1,自引:0,他引:1
Hyeong Soo Chang 《Journal of Global Optimization》2006,35(3):423-441
In this paper, we first refine a recently proposed metaheuristic called “Marriage in Honey-Bees Optimization” (MBO) for solving
combinatorial optimization problems with some modifications to formally show that MBO converges to the global optimum value.
We then adapt MBO into an algorithm called “Honey-Bees Policy Iteration” (HBPI) for solving infinite horizon-discounted cost
stochastic dynamic programming problems and show that HBPI also converges to the optimal value. 相似文献
5.
Andrew R. Leach Keith Prout Daniel P. Dolata 《Journal of computer-aided molecular design》1988,2(2):107-123
Summary The results of a wide-ranging investigation into some of the different methods available for performing the joining of templates to build molecular models show that the choice of algorithm can significantly affect the quality of the results obtained, and different algorithms are most suited to particular categories of join. 相似文献
6.
7.
Tetsuo Ueda 《Phase Transitions》2013,86(2-3):93-104
By using a giant amoeboid cell of the Physarum plasmodium, changes in the intracellular distribution of chemical components are studied in relation to information processing in cell behavior. Various kinds of metabolites oscillate, and so the protoplasm should be a collection of chemical oscillators. Spatially, characteristic chemical patterns are self-organized for different cell shapes, and hence cell behavior. New phase waves propagate throughout the cell upon local stimulation, their direction being opposite for attraction and repulsion. Locomotion is inhibited when the coherence of the oscillators breaks. Thus, pattern dynamics is correlated with information processing in the amoeboid cell. 相似文献
8.
《Mendeleev Communications》2021,31(5):593-604
In this focus overview, the main types and directions of engineering, methods and techniques of intensification of chemical process systems (CPS) and process optimization of energy- and resource-efficient processes for the representative production of titanium compounds, mining waste processing systems, electrochemical coating technologies, combined technologies for the treatment of industrial effluents and energy-and resource-efficient technologies for cleaning soils from petroleum and chemical pollution products are reviewed. The following issues have been discussed: methods of complex assessment of production energy efficiency and software and information support for automated synthesis of optimal energy-efficient regenerative heat exchange systems using pinch analysis; methods and algorithms for fractal-statistical characteristics analysis of nonstationary gas flows in complex gas pipelines; methods of ecological and economic optimization of production, infrastructure supply chains; methods for assessing and preventing the dangerous environmental impact assessment of chemical pollution; organization and logistics management of business processes engineering for improving the energy efficiency of plants; engineering of problem oriented computer systems, heuristic-computational models and algorithms for intelligent integrated logistics support of the equipment life cycle; engineering developments in the field of digital transformation of energy-efficient CPS and technological production systems; application of methods for optimizing reliability factors optimization, digitalized risk and safety management in the engineering of energy- and resource efficient CPS. 相似文献
9.
The obtained results by soft modeling multivariate curve resolution methods often are not unique and are questionable because of rotational ambiguity. It means a range of feasible solutions equally fit experimental data and fulfill the constraints. Regarding to chemometric literature, a survey of useful constraints for the reduction of the rotational ambiguity is a big challenge for chemometrician. It is worth to study the effects of applying constraints on the reduction of rotational ambiguity, since it can help us to choose the useful constraints in order to impose in multivariate curve resolution methods for analyzing data sets. In this work, we have investigated the effect of equality constraint on decreasing of the rotational ambiguity. For calculation of all feasible solutions corresponding with known spectrum, a novel systematic grid search method based on Species-based Particle Swarm Optimization is proposed in a three-component system. 相似文献
10.
锂离子电池已成为解决现代社会储能问题的最佳解决方案之一。然而,电池材料和器件开发都是复杂的多变量问题,传统的依赖研究人员进行实验的试错法在电池性能提升方面遇到了瓶颈。人工智能(AI)具有强大的高速、海量数据处理能力,是上述突破研究瓶颈的最具潜力的技术。其中,机器学习 (ML) 算法在评估多维数据变量和集合之间的组合关联方面的独特优势有望帮助研究人员发现不同因素之间的相互作用规律并阐明材料合成和设备制造的机制。本综述总结了锂离子电池传统研究方法遇到的各种挑战,并详细介绍了人工智能在电池材料研究、电池器件设计与制造、材料与器件表征、电池循环寿命与安全性评估等方面的应用。最重要的是,我们介绍了AI和ML在电池研究中面临的挑战,并讨论了它们应用的缺点和前景。我们相信,未来实验科学家、数学建模专家和AI专家之间更紧密的合作将极大地促进AI和ML方法用以解决传统方法难以克服的电池和材料问题。 相似文献