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ALMERIA: Boosting Pairwise Molecular Contrasts with Scalable Methods ALMERIA:利用可扩展方法提高成对分子对比度
IF 2.9 4区 计算机科学 Q2 COMPUTER SCIENCE, INFORMATION SYSTEMS Pub Date : 2024-05-14 DOI: 10.15388/24-infor558
Rafael Mena-Yedra, Juana López Redondo, Horacio Pérez-Sánchez, Pilar Martinez Ortigosa
This work introduces ALMERIA, a decision-support tool for drug discovery. It estimates compound similarities and predicts activity, considering conformation variability. The methodology spans from data preparation to model selection and optimization. Implemented using scalable software, it handles large data volumes swiftly. Experiments were conducted on a distributed computer cluster using the DUD-E database. Models were evaluated on different data partitions to assess generalization ability with new compounds. The tool demonstrates excellent performance in molecular activity prediction (ROC AUC: 0.99, 0.96, 0.87), indicating good generalization properties of the chosen data representation and modelling. Molecular conformation sensitivity is also evaluated.PDF  XML
这项工作介绍了 ALMERIA,一种用于药物发现的决策支持工具。它可以估计化合物的相似性并预测活性,同时考虑构象的可变性。该方法从数据准备到模型选择和优化。该方法使用可扩展软件实现,能迅速处理大量数据。实验在使用 DUD-E 数据库的分布式计算机集群上进行。在不同的数据分区上对模型进行了评估,以评估新化合物的通用能力。该工具在分子活性预测方面表现出色(ROC AUC:0.99、0.96、0.87),表明所选数据表示和建模具有良好的泛化特性。还对分子构象敏感性进行了评估。
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引用次数: 0
A Deep Learning Model for Multi-Domain MRI Synthesis Using Generative Adversarial Networks 使用生成式对抗网络的多域核磁共振成像合成深度学习模型
IF 2.9 4区 计算机科学 Q2 COMPUTER SCIENCE, INFORMATION SYSTEMS Pub Date : 2024-04-29 DOI: 10.15388/24-infor556
Le Hoang Ngoc Han, Ngo Le Huy Hien, Luu Van Huy, Nguyen Van Hieu
In recent years, Magnetic Resonance Imaging (MRI) has emerged as a prevalent medical imaging technique, offering comprehensive anatomical and functional information. However, the MRI data acquisition process presents several challenges, including time-consuming procedures, prone motion artifacts, and hardware constraints. To address these limitations, this study proposes a novel method that leverages the power of generative adversarial networks (GANs) to generate multi-domain MRI images from a single input MRI image. Within this framework, two primary generator architectures, namely ResUnet and StarGANs generators, were incorporated. Furthermore, the networks were trained on multiple datasets, thereby augmenting the available data, and enabling the generation of images with diverse contrasts obtained from different datasets, given an input image from another dataset. Experimental evaluations conducted on the IXI and BraTS2020 datasets substantiate the efficacy of the proposed method compared to an existing method, as assessed through metrics such as Structural Similarity Index (SSIM), Peak Signal-to-Noise Ratio (PSNR) and Normalized Mean Absolute Error (NMAE). The synthesized images resulting from this method hold substantial potential as invaluable resources for medical professionals engaged in research, education, and clinical applications. Future research gears towards expanding experiments to larger datasets and encompassing the proposed approach to 3D images, enhancing medical diagnostics within practical applications.PDF  XML
近年来,磁共振成像(MRI)已成为一种流行的医学成像技术,可提供全面的解剖和功能信息。然而,核磁共振成像数据采集过程面临着一些挑战,包括耗时长、易产生运动伪影以及硬件限制等。为了解决这些限制,本研究提出了一种新方法,利用生成式对抗网络(GAN)的强大功能,从单个输入核磁共振图像生成多域核磁共振图像。在此框架内,纳入了两种主要生成器架构,即 ResUnet 和 StarGANs 生成器。此外,还在多个数据集上对网络进行了训练,从而增加了可用数据,并能根据来自另一个数据集的输入图像,生成从不同数据集获得的具有不同对比度的图像。通过结构相似性指数(SSIM)、峰值信噪比(PSNR)和归一化平均绝对误差(NMAE)等指标评估,在 IXI 和 BraTS2020 数据集上进行的实验评估证明,与现有方法相比,所提出的方法非常有效。该方法生成的合成图像具有巨大的潜力,是从事研究、教育和临床应用的医疗专业人员的宝贵资源。未来的研究方向是将实验扩展到更大的数据集,并将提出的方法应用于三维图像,从而在实际应用中提高医疗诊断水平。
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引用次数: 0
A Temporal Variable-Scale Clustering Method on Feature Identification for Policy Public-Opinion Management 用于政策民意管理的特征识别时变尺度聚类方法
IF 2.9 4区 计算机科学 Q2 COMPUTER SCIENCE, INFORMATION SYSTEMS Pub Date : 2024-04-26 DOI: 10.15388/24-infor554
Ai Wang, Xuedong Gao, Mincong Tang
The development of various digital social network platforms has caused public opinion to play an increasingly important role in the policy making process. However, due to the fact that public opinion hotspots usually change rapidly (such as the phenomenon of public opinion inversion), both the behaviour feature and demand feature of netizens included in the public opinion often vary over time. Therefore, this paper focuses on the feature identification problem of public opinion simultaneously considering the multiple observation time intervals and key time points, in order to support the management of policy-focused online public opinion. According to the variable-scale data analysis theory, the temporal scale space model is established to describe candidate temporal observation scales, which are organized following the time points of relevant policy promulgation (policy time points). After proposing the multi-scale temporal data model, a temporal variable-scale clustering method (T-VSC) is put forward. Compared to the traditional numerical variable-scale clustering method, the proposed T-VSC enables to combine the subjective attention of decision-makers and objective timeliness of public opinion data together during the scale transformation process. The case study collects 48552 raw public opinion data on the double-reduction education policy from Sina Weibo platform during Jan 2023 to Nov 2023. Experimental results indicate that the proposed T-VSC method could divide netizens that participate in the dissemination of policy-focused public opinion into clusters with low behavioural granularity deviation on the satisfied observation time scales, and identify the differentiated demand feature of each netizen cluster at policy time points, which could be applied to build the timely and efficient digital public dialogue mechanism.PDF  XML
各种数字社交网络平台的发展使得民意在政策制定过程中扮演着越来越重要的角色。然而,由于舆情热点通常变化较快(如舆情倒挂现象),舆情所包含的网民行为特征和需求特征往往都会随时间的变化而变化。因此,本文重点研究同时考虑多个观测时间区间和关键时间点的舆情特征识别问题,以期为政策聚焦型网络舆情管理提供支持。根据变尺度数据分析理论,建立时间尺度空间模型来描述候选的时间观测尺度,并按照相关政策颁布的时间点(政策时间点)来组织观测尺度。在提出多尺度时空数据模型后,又提出了时空变尺度聚类方法(T-VSC)。与传统的数值变尺度聚类方法相比,T-VSC 方法在尺度转换过程中能够将决策者的主观关注度和舆情数据的客观时效性结合在一起。案例研究从新浪微博平台收集了 2023 年 1 月至 2023 年 11 月期间有关教育双减政策的 48552 条原始舆情数据。实验结果表明,所提出的T-VSC方法能够在满足观测的时间尺度上将参与政策焦点舆情传播的网民划分为行为粒度偏差较小的集群,并识别出各网民集群在政策时间点上的差异化需求特征,可用于构建及时高效的数字公共对话机制。PDF  XML
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引用次数: 0
Three New Design Patterns for Scalable Agent-Based Computing and Simulation 基于代理的可扩展计算和仿真的三种新设计模式
IF 2.9 4区 计算机科学 Q2 COMPUTER SCIENCE, INFORMATION SYSTEMS Pub Date : 2024-04-19 DOI: 10.15388/24-infor555
Mateusz Najdek, Mateusz Paciorek, Wojciech Turek, Aleksander Byrski
Multi-agent approach is very popular for modelling and simulation of complex phenomena, design and programming of decentralised computing systems. Asynchronous beings, which do not share state but communicate using messages are a convenient abstraction for representing various phenomena observed in the real world. When the number of the considered agents grows, the designers and developers of such systems must address the problem of performance. Introducing distribution is often a weapon of choice, which, however, does not guarantee obtaining proper scalability and efficiency. The intensity of communication in a large-scale agent-based system can easily exceed the abilities of a distributed hardware architecture, leading to poor performance. After analysing various distributed agent-based systems, we identified several reasons for limited performance and several architectural solutions, which can help overcoming this problem. The main aim of the presented work is identification and systematization of these architectural solutions in the form of design patterns. As a result, we propose three new design patterns for building scalable distributed agent-based systems. A systematic description of their aims, structure, variants and features is provided, together with examples of applications.PDF  XML
多代理方法在复杂现象的建模和仿真、分散计算系统的设计和编程方面非常流行。异步生命不共享状态,但使用消息进行通信,这是一种方便的抽象概念,可用于表示在现实世界中观察到的各种现象。当所考虑的代理数量增加时,此类系统的设计者和开发者必须解决性能问题。引入分布式系统通常是一种选择,但这并不能保证获得适当的可扩展性和效率。大规模代理系统的通信强度很容易超过分布式硬件架构的能力,从而导致性能低下。在对各种基于代理的分布式系统进行分析后,我们发现了性能受限的几个原因,以及有助于克服这一问题的几种架构解决方案。本文的主要目的是以设计模式的形式识别这些架构解决方案并将其系统化。因此,我们为构建可扩展的分布式代理系统提出了三种新的设计模式。本文系统地描述了这些设计模式的目的、结构、变体和特点,并提供了应用实例。
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引用次数: 0
A General Framework for Providing Interval Representations of Pareto Optimal Outcomes for Large-Scale Bi- and Tri-Criteria MIP Problems 为大规模双标准和三标准 MIP 问题提供帕累托最优结果区间表示的一般框架
IF 2.9 4区 计算机科学 Q2 COMPUTER SCIENCE, INFORMATION SYSTEMS Pub Date : 2024-04-12 DOI: 10.15388/24-infor549
Grzegorz Filcek, Janusz Miroforidis
The Multi-Objective Mixed-Integer Programming (MOMIP) problem is one of the most challenging. To derive its Pareto optimal solutions one can use the well-known Chebyshev scalarization and Mixed-Integer Programming (MIP) solvers. However, for a large-scale instance of the MOMIP problem, its scalarization may not be solved to optimality, even by state-of-the-art optimization packages, within the time limit imposed on optimization. If a MIP solver cannot derive the optimal solution within the assumed time limit, it provides the optimality gap, which gauges the quality of the approximate solution. However, for the MOMIP case, no information is provided on the lower and upper bounds of the components of the Pareto optimal outcome. For the MOMIP problem with two and three objective functions, an algorithm is proposed to provide the so-called interval representation of the Pareto optimal outcome designated by the weighting vector when there is a time limit on solving the Chebyshev scalarization. Such interval representations can be used to navigate on the Pareto front. The results of several numerical experiments on selected large-scale instances of the multi-objective multidimensional 0–1 knapsack problem illustrate the proposed approach. The limitations and possible enhancements of the proposed method are also discussed.PDF  XML
多目标混合整数编程(MOMIP)问题是最具挑战性的问题之一。要得出帕累托最优解,可以使用著名的切比雪夫标量化和混合整数编程(MIP)求解器。然而,对于 MOMIP 问题的大规模实例,即使使用最先进的优化软件包,其标量化也可能无法在优化时间限制内求得最优解。如果 MIP 求解器无法在假定的时间限制内求得最优解,它就会提供最优性差距,以衡量近似解的质量。但是,对于 MOMIP 案例,没有提供帕累托最优结果各组成部分的下限和上限信息。对于具有两个和三个目标函数的 MOMIP 问题,提出了一种算法,在求解切比雪夫标量化有时间限制时,提供由权重向量指定的帕累托最优结果的所谓区间表示。这种区间表示可用于帕累托前沿的导航。在多目标多维 0-1 knapsack 问题的选定大规模实例上进行的若干数值实验结果说明了所提出的方法。此外,还讨论了所提方法的局限性和可能的改进。
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引用次数: 0
Advancing Research Reproducibility in Machine Learning through Blockchain Technology 通过区块链技术提高机器学习研究的可重复性
IF 2.9 4区 计算机科学 Q2 COMPUTER SCIENCE, INFORMATION SYSTEMS Pub Date : 2024-04-11 DOI: 10.15388/24-infor553
Ernestas Filatovas, Linas Stripinis, Francisco Orts, Remigijus Paulavičius
Like other disciplines, machine learning is currently facing a reproducibility crisis that hinders the advancement of scientific research. Researchers face difficulties reproducing key results due to the lack of critical details, including the disconnection between publications and associated models, data, parameter settings, and experimental results. To promote transparency and trust in research, solutions that improve the accessibility of models and data, facilitate experiment tracking, and allow audit of experimental results are needed. Blockchain technology, characterized by its decentralization, data immutability, cryptographic hash functions, consensus algorithms, robust security measures, access control mechanisms, and innovative smart contracts, offers a compelling pathway for the development of such solutions. To address the reproducibility challenges in machine learning, we present a novel concept of a blockchain-based platform that operates on a peer-to-peer network. This network comprises organizations and researchers actively engaged in machine learning research, seamlessly integrating various machine learning research and development frameworks. To validate the viability of our proposed concept, we implemented a blockchain network using the Hyperledger Fabric infrastructure and conducted experimental simulations in several scenarios to thoroughly evaluate its effectiveness. By fostering transparency and facilitating collaboration, our proposed platform has the potential to significantly improve reproducible research in machine learning and can be adapted to other domains within artificial intelligence.PDF  XML
与其他学科一样,机器学习目前也面临着可重复性危机,这阻碍了科学研究的发展。由于缺乏关键细节,包括出版物与相关模型、数据、参数设置和实验结果之间的脱节,研究人员在重现关键成果时面临重重困难。为了提高研究的透明度和信任度,需要有能提高模型和数据可访问性、促进实验跟踪并允许对实验结果进行审计的解决方案。区块链技术具有去中心化、数据不变性、加密哈希函数、共识算法、强大的安全措施、访问控制机制和创新的智能合约等特点,为开发此类解决方案提供了令人信服的途径。为了应对机器学习中的可重复性挑战,我们提出了一个基于区块链平台的新概念,该平台在点对点网络上运行。该网络由积极从事机器学习研究的组织和研究人员组成,无缝集成了各种机器学习研究和开发框架。为了验证我们提出的概念的可行性,我们使用 Hyperledger Fabric 基础设施实施了一个区块链网络,并在多个场景中进行了实验模拟,以全面评估其有效性。通过提高透明度和促进合作,我们提出的平台有望显著提高机器学习研究的可重复性,并可适用于人工智能的其他领域。
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引用次数: 0
Minimal Surfaces and the Plateau Problem: Numerical Methods and Applications 最小曲面与高原问题:数值方法与应用
IF 2.9 4区 计算机科学 Q2 COMPUTER SCIENCE, INFORMATION SYSTEMS Pub Date : 2024-04-09 DOI: 10.15388/24-infor552
Mifodijus Sapagovas, Vytautas Būda, Saulius Maskeliūnas, Olga Štikonienė, Artūras Štikonas
This article offers a comprehensive overview of the results obtained through numerical methods in solving the minimal surface equation, along with exploring the applications of minimal surfaces in science, technology, and architecture. The content is enriched with practical examples highlighting the diverse applications of minimal surfaces.PDF  XML
本文全面概述了通过数值方法求解极小曲面方程所获得的结果,并探讨了极小曲面在科学、技术和建筑中的应用。内容丰富,实例突出了极小曲面的各种应用。PDF  XML
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引用次数: 0
Optimized Multi-Modular Services: Empowering Earth Observation Data Processing 优化的多模块服务:增强地球观测数据处理能力
IF 2.9 4区 计算机科学 Q2 COMPUTER SCIENCE, INFORMATION SYSTEMS Pub Date : 2024-04-04 DOI: 10.15388/24-infor551
Arthur Lalayan, Hrachya Astsatryan, Suren Poghosyan, Gregory Giuliani
The significance of earth observation data spans diverse fields and domains, driving the need for efficient management. Nevertheless, the exponential increase in data volume brings new challenges that complicate processing and storing data. This article proposes an optimized multi-modular service for earth observation data management in response to these challenges. The suggested approach focuses on choosing the optimal configurations for the storage and processing layers to improve the performance and cost-effectiveness of managing data. By employing the recommended optimized strategies, earth observation data can be managed more effectively, resulting in fast data processing and reduced costs.PDF  XML
地球观测数据的重要性横跨不同的领域和范畴,因此需要进行有效的管理。然而,数据量的指数级增长带来了新的挑战,使数据的处理和存储变得更加复杂。本文针对这些挑战,提出了一种优化的多模块对地观测数据管理服务。建议的方法侧重于为存储层和处理层选择最佳配置,以提高数据管理的性能和成本效益。通过采用建议的优化策略,可以更有效地管理地球观测数据,从而实现快速数据处理并降低成本。
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引用次数: 0
Proportional Fuzzy Set Extensions and Imprecise Proportions 比例模糊集扩展和不精确比例
IF 2.9 4区 计算机科学 Q2 COMPUTER SCIENCE, INFORMATION SYSTEMS Pub Date : 2024-03-29 DOI: 10.15388/24-infor550
Cengiz Kahraman
The extensions of ordinary fuzzy sets are problematic because they require decimal numbers for membership, non-membership and indecision degrees of an element from the experts, which cannot be easily determined. This will be more difficult when three or more digits’ membership degrees have to be assigned. Instead, proportional relations between the degrees of parameters of a fuzzy set extension will make it easier to determine the membership, non-membership, and indecision degrees. The objective of this paper is to present a simple but effective technique for determining these degrees with several decimal digits and to enable the expert to assign more stable values when asked at different time points. Some proportion-based models for the fuzzy sets extensions, intuitionistic fuzzy sets, Pythagorean fuzzy sets, picture fuzzy sets, and spherical fuzzy sets are proposed, including their arithmetic operations and aggregation operators. Proportional fuzzy sets require only the proportional relations between the parameters of the extensions of fuzzy sets. Their contribution is that these models will ease the use of fuzzy set extensions with the data better representing expert judgments. The imprecise definition of proportions is also incorporated into the given models. The application and comparative analyses result in that proportional fuzzy sets are easily applied to any problem and produce valid outcomes. Furthermore, proportional fuzzy sets clearly showed the role of the degree of indecision in the ranking of alternatives in binomial and trinomial fuzzy sets. In the considered car selection problem, it has been observed that there are minor changes in the ordering of intuitionistic and spherical fuzzy sets.PDF  XML
普通模糊集的扩展是有问题的,因为它们需要专家提供元素的成员度、非成员度和优柔寡断度的十进制数,而这是不容易确定的。当需要分配三个或更多数字的成员度时,这将更加困难。相反,模糊集扩展的参数度之间的比例关系将更容易确定成员度、非成员度和不确定度。本文的目的是提出一种简单而有效的技术,用于确定这些具有若干小数位的度数,并使专家在不同的时间点进行询问时能给出更稳定的值。本文提出了一些基于比例的模糊集扩展模型、直觉模糊集、毕达哥拉斯模糊集、图象模糊集和球形模糊集,包括它们的算术运算和聚合运算符。比例模糊集只需要模糊集扩展参数之间的比例关系。他们的贡献在于,这些模型将简化模糊集扩展的使用,数据更能代表专家的判断。比例的不精确定义也被纳入了给定的模型中。应用和比较分析的结果表明,比例模糊集很容易应用于任何问题,并产生有效的结果。此外,比例模糊集清楚地显示了二项式和三项式模糊集中优柔寡断程度在备选方案排序中的作用。在所考虑的汽车选择问题中,观察到直觉模糊集和球形模糊集的排序有细微变化。
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引用次数: 0
Review and Computational Study on Practicality of Derivative-Free DIRECT-Type Methods 无衍生 DIRECT 类型方法实用性回顾与计算研究
IF 2.9 4区 计算机科学 Q2 COMPUTER SCIENCE, INFORMATION SYSTEMS Pub Date : 2024-03-26 DOI: 10.15388/24-infor548
Linas Stripinis, Remigijus Paulavičius
Derivative-free DIRECT-type global optimization algorithms are increasingly favoured for their simplicity and effectiveness in addressing real-world optimization challenges. This review examines their practical applications through a systematic analysis of scientific journals and computational studies. In particular, significant challenges in reproducibility have been identified with practical problems. To address this, we conducted an experimental study using practical problems from reputable CEC libraries, comparing DIRECT-type techniques against their state-of-the-art counterparts. Therefore, this study sheds light on current gaps, opportunities, and future prospects for advanced research in this domain, laying the foundation for replicating and expanding the research findings presented herein.PDF  XML
无衍生 DIRECT 型全局优化算法因其简单有效,在应对现实世界的优化挑战时越来越受到青睐。本综述通过对科学期刊和计算研究的系统分析,探讨了这些算法的实际应用。在实际问题中,我们尤其发现了可重复性方面的重大挑战。为了解决这个问题,我们利用著名的 CEC 库中的实际问题进行了一项实验研究,将 DIRECT 型技术与最先进的对应技术进行了比较。因此,这项研究揭示了这一领域目前存在的差距、机遇和未来的高级研究前景,为复制和扩展本文介绍的研究成果奠定了基础。
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引用次数: 0
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Informatica
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