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AISLEX: Approximate individual sample learning entropy with JAX AISLEX:使用 JAX 的近似个体样本学习熵
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2024-10-07 DOI: 10.1016/j.softx.2024.101915
Ondrej Budik , Milan Novak , Florian Sobieczky , Ivo Bukovsky
We present AISLEX, an online anomaly detection module based on the Learning Entropy algorithm, a novel machine learning-based information measure that quantifies the learning effort of neural networks. AISLEX detects anomalous data samples when the learning entropy value is high. The module is designed to be readily usable, with both NumPy and JAX backends, making it suitable for various application fields. The NumPy backend is optimized for devices running Python3, prioritizing limited memory and CPU usage. In contrast, the JAX backend is optimized for fast execution on CPUs, GPUs, and TPUs but requires more computational resources. AISLEX also provides extensive implementation examples in Jupyter notebooks, utilizing in-parameter-linear-nonlinear neural architectures selected for their low data requirements, computational simplicity, convergence analyzability, and dynamical stability.
我们介绍了基于学习熵算法的在线异常检测模块 AISLEX。学习熵算法是一种基于机器学习的新型信息测量方法,可量化神经网络的学习效果。当学习熵值较高时,AISLEX 会检测到异常数据样本。该模块设计为可随时使用,有 NumPy 和 JAX 两种后端,适用于各种应用领域。NumPy 后端针对运行 Python3 的设备进行了优化,优先使用有限的内存和 CPU。相比之下,JAX 后端经过优化,可在 CPU、GPU 和 TPU 上快速执行,但需要更多计算资源。AISLEX 还在 Jupyter 笔记本中提供了大量实施示例,这些示例利用的是参数内线性-非线性神经架构,这些架构因其数据要求低、计算简单、收敛性可分析性和动态稳定性而被选中。
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引用次数: 0
The R package infiltrodiscR: A package for infiltrometer data analysis and an experience for improving data reproducibility in soil physics R 软件包 infiltrodiscR:入渗仪数据分析软件包和提高土壤物理学数据重现性的经验
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2024-10-07 DOI: 10.1016/j.softx.2024.101916
Carolina V. Giraldo , Sara E. Acevedo , Carlos A. Bonilla
This paper discusses the interest in utilizing R, a programming language, in soil physics for enhanced data reproducibility. Reproducibility is challenging across scientific disciplines, including soil science, and it is encouraged by demands for transparency from funding bodies and governments. Open and reproducible soil physics research can benefit the scientific community. With a focus on open science practices, the authors developed {infiltrodiscR}, leveraging existing R knowledge in soil physics. The package facilitates analysis of infiltration data, demonstrated through analysing changes in infiltration using published data. Results align with previous findings, showcasing {infiltrodiscR}'s potential in promoting reproducibility in soil science research.
本文讨论了在土壤物理学中使用 R(一种编程语言)来提高数据可重复性的兴趣。包括土壤科学在内的各个科学学科都面临着可重复性的挑战,而资助机构和政府对透明度的要求也鼓励可重复性。开放和可重现的土壤物理学研究可以造福科学界。作者以开放科学实践为重点,开发了{infiltrodiscR},充分利用了现有的土壤物理学 R 知识。该软件包便于分析渗透数据,通过使用已发布的数据分析渗透的变化进行了演示。结果与之前的研究结果一致,展示了{infiltrodiscR}在促进土壤科学研究可重复性方面的潜力。
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引用次数: 0
ARTDET: Machine learning software for automated detection of art deterioration in easel paintings ARTDET:用于自动检测架上绘画艺术品劣化的机器学习软件
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2024-10-05 DOI: 10.1016/j.softx.2024.101917
Francisco M. Garcia-Moreno , Jesús Cortés Alcaraz , José Manuel del Castillo de la Fuente , Luis Rodrigo Rodríguez-Simón , María Visitación Hurtado-Torres
The increasing interest in digital preservation of cultural heritage has led to ARTDET, a machine learning software for automated detection of deterioration in easel paintings. This web application uses a pre-trained Mask R-CNN model to detect Lacune (areas of missing paint, resulting in visible support panel) from the loss of the Painting Layer (LPL) and stucco repairs. ARTDET leverages high-resolution images annotated by expert restorers. The software achieved 80.4 % recall for LPL and stucco, with a 99 % confidence score in detected damages. Available as open access resource, ARTDET aids conservators and researchers in preserving invaluable artworks.
随着人们对文化遗产数字化保护的兴趣与日俱增,ARTDET 应运而生,这是一款用于自动检测架上绘画损毁情况的机器学习软件。该网络应用程序使用预先训练好的掩膜 R-CNN 模型来检测绘画层(LPL)和灰泥修复造成的漆面缺失(导致可见支撑板的缺失区域)。ARTDET 利用了修复专家标注的高分辨率图像。该软件对 LPL 和灰泥的召回率达到 80.4%,对检测到的损坏的置信度达到 99%。ARTDET 可作为开放存取资源,帮助保护人员和研究人员保护珍贵的艺术品。
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引用次数: 0
DGE-ontology: A quick and simple gene set enrichment analysis and visualisation tool DGE-ontology:快速简单的基因组富集分析和可视化工具
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2024-10-04 DOI: 10.1016/j.softx.2024.101899
Michal Bukowski, Benedykt Wladyka
High-throughput quantification techniques provide considerable amounts of data. Making sense of such data requires not only thorough statistical analysis but a logical approach to data visualisation. DGE-ontology is software that has been primarily designed for transcriptomics, however it may be utilised for any data that express fold change of relative or absolute quantity measures of multiple entities, such as transcripts, proteins or metabolites. The software integrates results of differential and functional analyses in order to produce a single circular, highly informative and visually appealing chart. The chart simultaneously depicts numbers of quantified entities, their assignment to functional categories, singles out statistically over-represented categories, and visualises quantity fold change values. The presented approach to data visualisation considerably facilitates communication of experimental results as well as inference from large omic data sets.
高通量定量技术可提供大量数据。要理解这些数据,不仅需要全面的统计分析,还需要合理的数据可视化方法。DGE-ontology 软件主要是为转录组学设计的,但也可用于任何表达转录本、蛋白质或代谢物等多个实体的相对或绝对数量测量值折叠变化的数据。该软件整合了差异分析和功能分析的结果,以生成一个单一的、信息量大、视觉效果好的圆形图表。该图表同时描述了量化实体的数量、它们被分配到的功能类别、挑选出统计上代表性过高的类别,并可视化数量折叠变化值。所介绍的数据可视化方法大大促进了实验结果的交流以及大型 omic 数据集的推断。
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引用次数: 0
Numba-MPI v1.0: Enabling MPI communication within Numba/LLVM JIT-compiled Python code Numba-MPI v1.0:在Numba/LLVM JIT编译的Python代码中启用MPI通信
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2024-10-04 DOI: 10.1016/j.softx.2024.101897
Kacper Derlatka , Maciej Manna , Oleksii Bulenok , David Zwicker , Sylwester Arabas
The numba-mpi package offers access to the Message Passing Interface (MPI) routines from Python code that uses the Numba just-in-time (JIT) compiler. As a result, high-performance and multi-threaded Python code may utilize MPI communication facilities without leaving the JIT-compiled code blocks, which is not possible with the mpi4py package, a higher-level Python interface to MPI. For debugging or code-coverage analysis purposes, numba-mpi retains full functionality of the code even if the JIT compilation is disabled. The numba-mpi API constitutes a thin wrapper around the C API of MPI and is built around Numpy arrays including handling of non-contiguous views over array slices. Project development is hosted at GitHub leveraging the mpi4py/setup-mpi workflow enabling continuous integration tests on Linux (MPICH, OpenMPI & Intel MPI), macOS (MPICH & OpenMPI) and Windows (MS MPI). The paper covers an overview of the package features, architecture and performance. As of v1.0, the following MPI routines are exposed and covered by unit tests: size/rank, [i]send/[i]recv, wait[all|any], test[all|any], allreduce, bcast, barrier, scatter/[all]gather & wtime. The package is implemented in pure Python and depends on numpy, numba and mpi4py (the latter used at initialization and as a source of utility routines only). The performance advantage of using numba-mpi compared to mpi4py is depicted with a simple example, with entirety of the code included in listings discussed in the text. Application of numba-mpi for handling domain decomposition in numerical solvers for partial differential equations is presented using two external packages that depend on numba-mpi: py-pde and PyMPDATA-MPI.
numba-mpi 软件包提供了从使用 Numba 即时(JIT)编译器的 Python 代码访问消息传递接口(MPI)例程的功能。因此,高性能和多线程 Python 代码可以在不离开 JIT 编译代码块的情况下使用 MPI 通信设施,而 mpi4py 软件包(MPI 的高级 Python 接口)则无法做到这一点。出于调试或代码覆盖分析的目的,即使禁用了 JIT 编译,numba-mpi 也能保留代码的全部功能。numba-mpi API 是对 MPI C API 的精简封装,围绕 Numpy 数组构建,包括处理数组切片上的非连续视图。项目开发托管在 GitHub 上,利用 mpi4py/setup-mpi 工作流在 Linux(MPICH、OpenMPI & Intel MPI)、macOS(MPICH & OpenMPI)和 Windows(MS MPI)上进行持续集成测试。本文概述了软件包的功能、架构和性能。截至 v1.0,以下 MPI 例程已公开并通过单元测试:size/rank、[i]send/[i]recv、wait[all|any]、test[all|any]、allreduce、bcast、barrier、scatter/[all]gather & wtime。该软件包以纯 Python 实现,依赖于 numpy、numba 和 mpi4py(后者仅在初始化时使用,并作为实用例程的源代码)。与 mpi4py 相比,使用 numba-mpi 在性能上的优势将通过一个简单的示例来说明,整个代码包含在文中讨论的列表中。我们使用两个依赖于 numba-mpi 的外部软件包:py-pde 和 PyMPDATA-MPI,介绍了 numba-mpi 在偏微分方程数值求解器中处理域分解的应用。
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引用次数: 0
PC-TRT: A Test Case Reuse and generation Tool to achieve high path coverage for Unit Test PC-TRT:实现单元测试高路径覆盖率的测试用例重用和生成工具
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2024-10-04 DOI: 10.1016/j.softx.2024.101918
Zhonghao Guo, Sinong Chen, Xinyue Xu, Xiangxian Chen
After software or program updates, it is crucial to establish a new set of test cases. Reusing parts of the old test case set in unit testing is a cost-effective, efficient, and common approach. However, only a few commercial software are utilized for this purpose, and their techniques for reusing test cases are not publicly available. PC-TRT is a test case reuse tool primarily designed for software and programs written in the C language. PC-TRT reuses test cases from historical program versions and generates test data for uncovered paths, resulting in a high path coverage test case set. Its key functions include analyzing test case path coverage information, selecting reusable cases from old test case sets based on path similarity, and generating test data for uncovered paths. PC-TRT significantly improves both the efficiency and reliability of software testing.
软件或程序更新后,建立一套新的测试用例至关重要。在单元测试中重复使用旧测试用例集的部分内容是一种经济、高效和常见的方法。然而,只有少数商业软件可用于此目的,而且它们的测试用例重用技术并不公开。PC-TRT 是一种测试用例重用工具,主要针对用 C 语言编写的软件和程序。PC-TRT 可重用历史程序版本中的测试用例,并为未覆盖的路径生成测试数据,从而生成高路径覆盖率的测试用例集。其主要功能包括分析测试用例路径覆盖信息、根据路径相似性从旧测试用例集中选择可重复使用的案例,以及为未覆盖路径生成测试数据。PC-TRT 大大提高了软件测试的效率和可靠性。
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引用次数: 0
Neper-Mosaic: Seamless generation of periodic representative volume elements on unit domains Neper-Mosaic:在单位域上无缝生成周期性代表性体元
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2024-10-03 DOI: 10.1016/j.softx.2024.101912
Dilek Güzel , Tim Furlan , Tobias Kaiser , Andreas Menzel
The effective macroscopic behaviour of a material is a manifestation of the underlying microstructure and microscale processes. This renders the generation of highly accurate digital microstructure twins indispensable for multiscale simulations. Mosaic is a Python-based, open-source software tool designed to address the challenge of incorporating non-planar, periodic microstructures generated by the software Neper into simulations that require periodic boundary conditions. Mosaic transforms these complex microstructures into rectilinear periodic equivalents and, additionally, makes it possible to account for material interfaces such as grain and phase boundaries. This transformation enables continuous integration with various simulation tools and workflows, facilitating accurate and efficient simulations of the effective material response.
材料的有效宏观行为是其基本微观结构和微观过程的体现。因此,生成高精度的数字微观结构孪晶对于多尺度模拟是必不可少的。Mosaic是一款基于Python的开源软件工具,旨在解决将Neper软件生成的非平面、周期性微观结构纳入需要周期性边界条件的模拟中的难题。Mosaic 能将这些复杂的微观结构转化为直角周期等效结构,此外,它还能对晶粒和相界等材料界面进行解释。通过这种转换,可以与各种模拟工具和工作流程进行持续集成,促进对有效材料响应进行准确、高效的模拟。
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引用次数: 0
MixtureMetrics: A comprehensive package to develop additive numerical features to describe complex materials for machine learning modeling MixtureMetrics:一个综合软件包,用于开发描述复杂材料的加法数值特征,以进行机器学习建模
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2024-10-01 DOI: 10.1016/j.softx.2024.101911
Rahil Ashtari Mahini , Gerardo Casanola-Martin , Simone A. Ludwig , Bakhtiyor Rasulev
Multi-component materials/compounds and polymeric/composite systems pose structural complexity that challenges the conventional methods of molecular representation in cheminformatics, which have limited applicability in such cases. Therefore, we have introduced an innovative structural representation technique tailored for complex materials. We implemented different mixing rules based on linear and nonlinear relationships’ additive effect of different components in composites treating each multi-component material as a mixture system. We developed and improved mixture descriptors based on 12 different mixture functions grouped into three main categories: property-based descriptors, concentration-weighted descriptors, and deviation-combination descriptors. A python package was developed for this purpose, allowing users to compute 12 different mixture-descriptors to use as input for the generation of mixture-based Quantitative Structure-Activity/Property Relationship (mxb-QSAR/QSPR) machine learning models for predicting a range of chemical and physical properties across various complex systems.
多组分材料/化合物和聚合物/复合材料系统结构复杂,对化学信息学中的传统分子表示方法提出了挑战,因为这些方法在此类情况下的适用性有限。因此,我们针对复杂材料引入了一种创新的结构表示技术。我们根据复合材料中不同成分的线性和非线性关系'相加效应'实施了不同的混合规则,将每种多成分材料视为一个混合物系统。我们根据 12 种不同的混合物函数开发并改进了混合物描述符,主要分为三类:基于属性的描述符、浓度加权描述符和偏差组合描述符。为此,我们开发了一个 python 软件包,允许用户计算 12 种不同的混合物描述符,作为生成基于混合物的定量结构-活性/性质关系(mxb-QSAR/QSPR)机器学习模型的输入,用于预测各种复杂系统的一系列化学和物理性质。
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引用次数: 0
PyWindAM: A Python software for wind field analysis and cloud-based data management PyWindAM:用于风场分析和云端数据管理的 Python 软件
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2024-10-01 DOI: 10.1016/j.softx.2024.101914
Nanxi Chen, Rujin Ma, Baixue Ge, Haocheng Chang
Given the substantial influence of wind loading on the structural performance of long-span bridges, continuous monitoring of wind field characteristics in their vicinity is paramount. PyWindAM is purpose-built web server software meticulously designed to simplify comprehensive wind data analysis and efficient management derived from on-site measurements. The software automates the retrieval of raw data from hardware devices and employs vector decomposition to extract essential wind parameters, including mean wind speed, wind direction, turbulence intensity, and more, from data collected at multiple measurement points. These critical wind parameters are securely stored in the InfluxDB database hosted on the server. In terms of user-friendliness, InfluxDB itself provides an intuitive interface, facilitating convenient data visualization and efficient management for researchers and technicians engaged in wind field analysis and structural safety assessments.
鉴于风荷载对大跨度桥梁结构性能的重大影响,对其附近的风场特征进行持续监测至关重要。PyWindAM 是一款专门设计的网络服务器软件,旨在简化综合风数据分析和有效管理现场测量数据。该软件可自动检索硬件设备上的原始数据,并采用矢量分解技术从多个测量点收集的数据中提取重要的风力参数,包括平均风速、风向、湍流强度等。这些重要的风力参数被安全地存储在服务器上托管的 InfluxDB 数据库中。在用户友好性方面,InfluxDB 本身提供了一个直观的界面,为从事风场分析和结构安全评估的研究人员和技术人员提供了便捷的数据可视化和高效的管理。
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引用次数: 0
core_api_client: An API for the CORE aggregation service for open access papers core_api_client:CORE 开放获取论文聚合服务的应用程序接口
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2024-09-28 DOI: 10.1016/j.softx.2024.101907
Domen Vake , Niki Hrovatin , Aleksandar Tošić , Jernej Vičič
Recent efforts to make research publications public have had a profound effect on the scientific publishing landscape. With a large influx in publicly available research contributions, the need for software tooling that supports information retrieval from indexing services is invaluable. Complementing well established indexing services such as Scopus, Web of Science, PubMed, etc. is CORE, which vows to provide a holistic view including contributions contained in aforementioned well established indexers. Conveniently, CORE offers an API for accessing data. This paper presents a client library that fully implements their API and enables quick and easy access to information, which is relevant for literature reviews as well as the scientific field of scientometrics.
最近,公开研究出版物的努力对科学出版业产生了深远的影响。随着大量公开研究成果的涌入,对支持从索引服务中进行信息检索的软件工具的需求变得非常宝贵。CORE 与 Scopus、Web of Science、PubMed 等成熟的索引服务相辅相成,致力于提供包括上述成熟索引服务所含论文在内的整体视图。方便的是,CORE 提供了访问数据的应用程序接口(API)。本文介绍了一个客户端库,该库完全实现了 CORE 的 API,可以快速、方便地访问信息,这与文献综述以及科学计量学的科学领域息息相关。
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引用次数: 0
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