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A Kokkos-accelerated Moment Tensor Potential implementation for LAMMPS 一种用于LAMMPS的kokkos -加速矩张量势实现
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2026-02-01 DOI: 10.1016/j.softx.2026.102524
Zijian Meng , Karim Zongo , Edmanuel Torres , Christopher Maxwell , Ryan Grant , Laurent Karim Béland
We present a Kokkos-accelerated implementation of the Moment Tensor Potential (MTP) for LAMMPS, designed to improve both computational performance and portability across CPUs and GPUs. This package introduces an optimized CPU variant—achieving up to 2× speedups over existing implementations—and two new GPU variants: a thread-parallel version for large-scale simulations and a block-parallel version optimized for smaller systems. It supports three core functionalities: standard inference, configuration-mode active learning, and neighborhood-mode active learning. Benchmarks and case studies demonstrate efficient scaling to million-atom systems, substantially extending accessible length and time scales while preserving the MTP’s near-quantum accuracy and native support for uncertainty quantification.
我们提出了一种用于LAMMPS的矩张量势(MTP)的kokkos加速实现,旨在提高cpu和gpu之间的计算性能和可移植性。这个包引入了一个优化的CPU版本——比现有的实现实现了高达2倍的速度——和两个新的GPU版本:一个用于大规模模拟的线程并行版本和一个针对较小系统优化的块并行版本。它支持三个核心功能:标准推理、配置模式主动学习和邻域模式主动学习。基准测试和案例研究证明了百万原子系统的有效扩展,大大扩展了可访问的长度和时间尺度,同时保留了MTP的近量子精度和对不确定性量化的原生支持。
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引用次数: 0
LabChain: Enabling reproducible and modular scientific experiments in Python LabChain:在Python中实现可重复和模块化的科学实验
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2026-02-01 DOI: 10.1016/j.softx.2026.102543
Manuel Couto , Javier Parapar , David E. Losada
Python’s flexibility accelerates research prototyping but frequently results in unmaintainable code and duplicated computational effort. The absence of software engineering practices in academic development leads to fragile experiments where even minor modifications require rerunning expensive computations from scratch. LabChain addresses this through a pipeline-and-filter architecture with hash-based caching that automatically identifies and reuses intermediate results. When evaluating multiple classifiers on the same embeddings, the framework computes embeddings once—regardless of how many classifiers are tested. This automatic reuse extends across research teams: if another researcher applies different models to the same preprocessed data, LabChain detects existing results and eliminates redundant computation. Beyond efficiency, the framework’s modular structure reduces technical debt that obscures experimental logic. Pipelines serialize to JSON for reproducibility and distributed execution across computational clusters. A mental health detection case study demonstrates dual impact: computational savings exceeding 12 hours per task with reduced CO2 emissions, alongside substantial scientific improvements—performance gains up to 192.3% in some tasks. These improvements emerged from clearer experimental organization that exposed a critical preprocessing bug hidden in the original monolithic implementation. LabChain proves that software engineering discipline amplifies scientific discovery.
Python的灵活性加速了研究原型,但经常导致代码不可维护和重复的计算工作。在学术开发中缺乏软件工程实践导致了脆弱的实验,即使是很小的修改也需要从头开始重新运行昂贵的计算。LabChain通过基于哈希的缓存自动识别和重用中间结果的管道和过滤器架构解决了这个问题。当评估相同嵌入上的多个分类器时,无论测试了多少个分类器,框架都会计算一次嵌入。这种自动重用扩展到整个研究团队:如果另一个研究人员对相同的预处理数据应用不同的模型,LabChain会检测现有的结果并消除冗余计算。除了效率之外,框架的模块化结构减少了模糊实验逻辑的技术债务。管道序列化为JSON,以实现可重复性和跨计算集群的分布式执行。一项心理健康检测案例研究显示了双重影响:每项任务节省了超过12小时的计算时间,减少了二氧化碳排放,同时取得了重大的科学进步——在某些任务中,性能提高了192.3%。这些改进来自于更清晰的实验组织,它暴露了隐藏在原始单片实现中的关键预处理错误。LabChain证明了软件工程学科放大了科学发现。
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引用次数: 0
DiLLeMa: An extensible and scalable framework for distributed large language models (LLMs) inference on multi-GPU clusters DiLLeMa:一个可扩展和可伸缩的框架,用于在多gpu集群上进行分布式大型语言模型(llm)推理
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2026-02-01 DOI: 10.1016/j.softx.2026.102537
Robby Ulung Pambudi, Ary Mazharuddin Shiddiqi, Royyana Muslim Ijtihadie, Muhammad Nabil Akhtar Raya Amoriza, Hardy Tee, Fadhl Akmal Madany, Rizky Januar Akbar, Dini Adni Navastara
The increasing demand for scalable and responsive Large Language Model (LLM) applications has accelerated the need for distributed inference systems capable of handling high concurrency and heterogeneous GPU resources. This paper introduces DiLLeMa, an extensible framework for distributed LLM deployment on multi-GPU clusters, designed to improve inference efficiency through workload parallelization and adaptive resource management. Built upon the Ray distributed computing framework, DiLLeMa orchestrates LLM inference across multiple nodes while maintaining balanced GPU utilization and low-latency response. The system integrates a FastAPI-based backend for coordination and API management, a React-based frontend for interactive access, and a vLLM inference engine optimized for high-throughput execution. Complementary modules for data preprocessing, semantic embedding, and vector-based retrieval further enhance contextual relevance during response generation. Illustrative examples demonstrate that DiLLeMa effectively reduces inference latency and scales efficiently.
对可扩展和响应性高的大型语言模型(LLM)应用程序的需求不断增长,加速了对能够处理高并发性和异构GPU资源的分布式推理系统的需求。DiLLeMa是一个可扩展的框架,用于在多gpu集群上部署分布式LLM,旨在通过工作负载并行化和自适应资源管理来提高推理效率。基于Ray分布式计算框架,DiLLeMa在多个节点之间协调LLM推理,同时保持均衡的GPU利用率和低延迟响应。该系统集成了一个用于协调和API管理的基于fastapi的后端,一个用于交互访问的基于react的前端,以及一个针对高吞吐量执行优化的vLLM推理引擎。数据预处理、语义嵌入和基于向量的检索的补充模块进一步增强了响应生成过程中的上下文相关性。举例说明,DiLLeMa有效地减少了推理延迟和有效地扩展。
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引用次数: 0
Dropout insight: Educational risk dashboard with counterfactual explanations 辍学洞察:带有反事实解释的教育风险仪表板
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2026-02-01 DOI: 10.1016/j.softx.2026.102551
Marta Muñoz-Muñoz, Christian Luna, Juan A. Lara, C Romero
The prediction and prevention of students at risk of dropout are two of the most important challenges in the educational domain. Although some commercial predictive tools support at-risk estimation and provide explanations of the associated factors, none of them offer recommendations to address or reverse potential dropout cases. This paper proposes Dropout Insight as a prescriptive web-based interactive tool that automates the entire data-mining process to suggest specific decisions. It supports the loading and processing of student data, the selection of the best predictive model, and the visualization of results through interpretation techniques based on explainers. The tool provides a clear and visually intuitive interface that enables users to explore risk factors and simulate alternative scenarios, including instructors and other stakeholders, without prior knowledge of data mining. It offers not only traditional individual counterfactual explanations, but also novel group counterfactuals, which generate hypothetical clusters or groups of students with similar behavioral profiles. These groups help recover the largest possible number of at-risk students with less effort and cost by offering a single, shared recommendation for intervention. By integrating automated prediction tools with visual, explainable artificial intelligence methods and counterfactual reasoning, the tool becomes a highly valuable and innovative resource to support pedagogical decision-making and guide proactive educational policies aimed at preventing dropout.
预测和预防学生的辍学风险是教育领域最重要的两个挑战。尽管一些商业预测工具支持风险评估并提供相关因素的解释,但它们都没有提供解决或扭转潜在退学病例的建议。本文提出Dropout Insight作为一种基于web的规定性交互工具,可以自动化整个数据挖掘过程,以建议特定的决策。它支持学生数据的加载和处理,选择最佳预测模型,以及通过基于解释器的解释技术将结果可视化。该工具提供了一个清晰直观的界面,使用户能够探索风险因素并模拟替代方案,包括教师和其他利益相关者,而无需事先了解数据挖掘。它不仅提供了传统的个人反事实解释,还提供了新颖的群体反事实解释,这些解释产生了具有相似行为特征的假设群集或学生群体。这些小组通过提供单一的、共同的干预建议,以更少的努力和成本帮助尽可能多的高危学生恢复健康。通过将自动化预测工具与可视化、可解释的人工智能方法和反事实推理相结合,该工具成为一种非常有价值的创新资源,可支持教学决策,并指导旨在防止辍学的积极主动的教育政策。
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引用次数: 0
PermXCT: A novel framework for imaging-based virtual permeability prediction PermXCT:一种基于成像的虚拟渗透率预测框架
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2026-02-01 DOI: 10.1016/j.softx.2026.102529
Debabrata Adhikari, Jesper John Lisegaard, Jesper Henri Hattel, Sankhya Mohanty
PermXCT is an open-source computational framework designed to predict virtual permeability in fiber-reinforced polymer composites based on data extracted from X-ray computed tomography (XCT). It provides an automated and reproducible workflow that connects imaging based geometry extraction, mesh generation, and numerical flow simulation for permeability estimation. The framework integrates both mesoscale and microscale morphological characteristics, such as intra and inter-yarn porosity and fiber orientation, to capture realistic flow pathways within complex composite geometries. PermXCT utilises a combination of established open-source tools, including DREAM3D for mesh creation, OpenFOAM for fluid flow simulation, and Python and MATLAB for data processing and automation. Computational efficiency is achieved through optimized meshing strategies and domain scaling, enabling large XCT datasets to be analyzed with reduced computational cost. Validation against experimental permeability measurements demonstrates strong agreement, confirming the reliability and physical accuracy of the imaging based predictions. By minimizing uncertainties and repeatability issues associated with experimental permeability testing, PermXCT provides a robust foundation for XCT-informed virtual permeability characterization.
PermXCT是一个开源计算框架,旨在根据x射线计算机断层扫描(XCT)提取的数据预测纤维增强聚合物复合材料的虚拟渗透率。它提供了一个自动化的、可重复的工作流程,将基于成像的几何形状提取、网格生成和渗透率估计的数值流动模拟连接起来。该框架整合了中尺度和微观尺度的形态特征,如纱线内部和纱线之间的孔隙率和纤维方向,以捕捉复杂复合几何结构中真实的流动路径。PermXCT结合了现有的开源工具,包括用于网格创建的DREAM3D,用于流体流动模拟的OpenFOAM,以及用于数据处理和自动化的Python和MATLAB。通过优化网格策略和域缩放来提高计算效率,使大型XCT数据集能够以更低的计算成本进行分析。与实验渗透率测量值的验证显示了很强的一致性,证实了基于成像预测的可靠性和物理准确性。PermXCT最大限度地减少了与实验渗透率测试相关的不确定性和重复性问题,为基于xct的虚拟渗透率表征提供了坚实的基础。
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引用次数: 0
SEISMO-VRE: A tool for a multiparametric and multidisciplinary study of an earthquake SEISMO-VRE:用于多参数和多学科地震研究的工具
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2026-02-01 DOI: 10.1016/j.softx.2026.102538
Dedalo Marchetti , Daniele Bailo , Giuseppe Falcone , Jan Michalek , Rossana Paciello , Alessandro Piscini
The study of earthquake preparation phases often relies on fragmented approaches, limiting reproducibility and comparison between methods. To address this, we developed a Virtual Research Environment (VRE) for multiparametric and multidisciplinary earthquake investigations. Built as a Jupyter Notebook with MATLAB and Python kernels, the VRE integrates seismic, geodetic, atmospheric, and ionospheric data into a unified and automated workflow. Users can define spatial, temporal and other parameters to retrieve and process data across layers. Its effectiveness is demonstrated through the analysis of the 2016 Central Italy and 2025 Marmara earthquakes, where the tool proved capability to easy reproduce cross-domain results.
地震准备阶段的研究往往依赖于分散的方法,限制了方法之间的可重复性和可比性。为了解决这个问题,我们开发了一个用于多参数和多学科地震调查的虚拟研究环境(VRE)。VRE是一个使用MATLAB和Python内核构建的Jupyter Notebook,它将地震、大地测量、大气和电离层数据集成到一个统一的自动化工作流中。用户可以定义空间、时间和其他参数来跨层检索和处理数据。通过对2016年意大利中部和2025年马尔马拉地震的分析,证明了该工具的有效性,证明了该工具能够轻松重现跨域结果。
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引用次数: 0
CTA evaluation system: LLM-supported phonetic analysis platform for common Turkic alphabet CTA评价系统:支持llm的通用突厥字母语音分析平台
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2026-02-01 DOI: 10.1016/j.softx.2026.102530
Halil Ibrahim Okur, Kadir Tohma
The CTA evaluation system is a comprehensive desktop application designed for academic research on the phonetic representation of the common turkic alphabet (CTA). This LLM-supported platform provides systematic analysis of CTA’s effectiveness across six Turkic languages through four core modules: transliteration engine, phonetic risk analyzer, cognate aligner, and PCE (Phonetic Correspondence Effectiveness) analyzer. The system evaluates the impact of five new CTA letters (q, x, ñ, ə, û) on phonetic clarity and cross-linguistic standardization. Built with Python and OpenAI integration, it offers both quantitative metrics and qualitative assessments, making it an essential tool for Turkic linguistics research, language policy development, and educational material creation. The platform generates comprehensive reports in multiple formats, supporting evidence-based decisions in writing system reforms and multilingual educational initiatives.
突厥通用字母表(CTA)语音表示评价系统是为学术研究突厥通用字母表(CTA)语音表示而设计的综合性桌面应用。这个llm支持的平台通过四个核心模块:音译引擎、语音风险分析器、同源对齐器和PCE(语音对应有效性)分析器,对六种突厥语言的CTA有效性进行系统分析。该系统评估了五个新的CTA字母(q, x, ñ,], û)对语音清晰度和跨语言标准化的影响。它集成了Python和OpenAI,提供定量指标和定性评估,使其成为突厥语言学研究、语言政策制定和教育材料创作的重要工具。该平台生成多种格式的综合报告,支持在写作系统改革和多语种教育举措方面的循证决策。
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引用次数: 0
RCF-3D Analysis: a web-based tool for pushover analysis of regular reinforced concrete frames RCF-3D分析:一个基于网络的工具,用于常规钢筋混凝土框架的推覆分析
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2026-02-01 DOI: 10.1016/j.softx.2026.102534
Orlando Arroyo
Reinforced concrete frame (RCF) buildings are used worldwide in seismic regions. Nonlinear pushover analysis is central to performance-based assessment of these structures but often demands specialized software and extensive scripting, limiting use in performance based earthquake engineering (PBEE) practice and education. RCF-3D Analysis is a web-based application that generates and analyzes three-dimensional RCF models using OpenSeesPy as backend. A guided, tabbed workflow leads users through building geometry and mass definition, RC material and fiber-section creation, beam–column and slab assignment, gravity loading, and modal and pushover analyses. Interactive plan-view visualizations support model checking, while structured data storage enables model reuse. Implemented in Python with Streamlit, RCF-3D Analysis serves practitioners and researchers engaged in PBEE applications.
钢筋混凝土框架(RCF)建筑在世界范围内用于地震区域。非线性推覆分析是这些结构基于性能评估的核心,但通常需要专门的软件和大量的脚本,限制了在基于性能的地震工程(PBEE)实践和教育中的应用。RCF- 3d Analysis是一个基于web的应用程序,它使用OpenSeesPy作为后端生成和分析三维RCF模型。一个有指导的、标签式的工作流程引导用户通过建筑几何形状和质量定义、RC材料和纤维截面创建、梁柱和板分配、重力载荷以及模态和推覆分析。交互式计划视图可视化支持模型检查,而结构化数据存储支持模型重用。RCF-3D Analysis使用Python和Streamlit实现,为从事PBEE应用的从业者和研究人员提供服务。
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引用次数: 0
HuReTEx: From deep learning models to explainable information flow models HuReTEx:从深度学习模型到可解释的信息流模型
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2026-02-01 DOI: 10.1016/j.softx.2026.102520
Krzysztof Pancerz , Piotr Kulicki , Michał Kalisz , Andrzej Burda , Maciej Stanisławski , Zofia Matusiewicz , Ewa Szlachtowska , Jaromir Sarzyński
In the paper, we describe a path for creating an information flow model (a readable twin) for a deep learning model (an unreadable model). This path has been implemented as a Python tool called Human Readable Twin Explainer (HuReTEx). Properly aggregated artifacts generated by individual key layers of the deep learning model for training cases constitute the basis for building a model in the form of a flow graph. Then, the most important prediction paths are determined. These paths, in connection with appropriately presented artifacts (e.g., in the form of images or descriptions in natural language), constitute a clear explanation of the knowledge acquired by the model during the training process.
在本文中,我们描述了为深度学习模型(不可读模型)创建信息流模型(可读双胞胎)的路径。这个路径已经被实现为一个名为Human Readable Twin Explainer (HuReTEx)的Python工具。由训练用例的深度学习模型的各个关键层生成的适当聚合的工件构成了以流图形式构建模型的基础。然后,确定最重要的预测路径。这些路径与适当呈现的工件(例如,以图像或自然语言描述的形式)相关联,构成了对模型在训练过程中获得的知识的清晰解释。
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引用次数: 0
ENCERTIA: A dynamic R-shiny app to support business decision-making using data envelopment analysis ENCERTIA:一个动态的R-shiny应用程序,支持使用数据包络分析的业务决策
IF 2.4 4区 计算机科学 Q2 COMPUTER SCIENCE, SOFTWARE ENGINEERING Pub Date : 2026-02-01 DOI: 10.1016/j.softx.2026.102525
María C. Bas, Rafael Benítez, Vicente J. Bolós
This study presents an interactive R-Shiny application that applies Data Envelopment Analysis (DEA) to measure and compare business efficiency. The platform incorporates directional models, orientation parameters, and alternative slack-handling strategies, enabling users to upload or filter data, compute inefficiency scores, and obtain customized targets and efficient projections. Through intuitive visualizations and dynamic benchmarking, companies can evaluate performance relative to peers of similar size or sector. The tool combines methodological advances with practical usability, offering a decision-support system that enhances strategic planning, resource optimization, and resilience. Illustrative examples demonstrate its capacity to guide companies toward improved efficiency in uncertain environments.
本研究提出了一个交互式R-Shiny应用程序,应用数据包络分析(DEA)来衡量和比较业务效率。该平台结合了方向模型、定向参数和可选的松弛处理策略,使用户能够上传或过滤数据,计算低效率分数,并获得定制目标和有效预测。通过直观的可视化和动态基准测试,公司可以相对于类似规模或行业的同行评估绩效。该工具结合了方法上的进步和实际可用性,提供了一个决策支持系统,可以增强战略规划、资源优化和弹性。举例说明了它在不确定环境中指导公司提高效率的能力。
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引用次数: 0
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