Revealing the Detailed Lineage of Script Outputs Using Hybrid Provenance

We illustrate how combining retrospective and prospectiveprovenance can yield scientifically meaningful hybrid provenancerepresentations of the computational histories of data produced during a script run. We use scripts from multiple disciplines (astrophysics, climate science, biodiversity data curation, and social network analysis), implemented in Python, R, and MATLAB, to highlight the usefulness of diverse forms of retrospectiveprovenance when coupled with prospectiveprovenance. Users provide prospective provenance, i.e., the conceptual workflows latent in scripts, via simple YesWorkflow annotations, embedded as script comments. Runtime observables can be linked to prospective provenance via relational views and queries. These observables could be found hidden in filenames or folder structures, be recorded in log files, or they can be automatically captured using tools such as noWorkflow or the DataONE RunManagers. The YesWorkflow toolkit, example scripts, and demonstration code are available via an open source repository

Reprodutibilidade e reuso de experimentos em eScience : workflows, ontologias e scripts

Orientadores: Claudia Maria Bauzer Medeiros, Yolanda GilTese (doutorado) - Universidade Estadual de Campinas, Instituto de ComputaçãoResumo: Scripts e Sistemas Gerenciadores de Workflows Científicos (SGWfC) são abordagens comumente utilizadas para automatizar o fluxo de processos e análise de dados em experimentos científicos computacionais. Apesar de amplamente usados em diversas disciplinas, scripts são difíceis de entender, adaptar, reusar e reproduzir. Por esta razão, diversas soluções têm sido propostas para auxiliar na reprodutibilidade de experimentos que utilizam ambientes baseados em scripts. Porém, estas soluções não permitem a documentação completa do experimento, nem ajudam quando outros cientistas querem reusar apenas parte do código do script. SGWfCs, por outro lado, ajudam na documentação e reuso através do suporte aos cientistas durante a modelagem e execução dos seus experimentos, que são especificados e executados como componentes interconectados (reutilizáveis) de workflows. Enquanto workflows são melhores que scripts para entendimento e reuso dos experimentos, eles também exigem documentação adicional. Durante a modelagem de um experimento, cientistas frequentemente criam variantes de workflows, e.g., mudando componentes do workflow. Reuso e reprodutibilidade exigem o entendimento e rastreamento da proveniência das variantes, uma tarefa que consome muito tempo. Esta tese tem como objetivo auxiliar na reprodutibilidade e reuso de experimentos computacionais. Para superar estes desafios, nós lidamos com dois problemas de pesquisas: (1) entendimento de um experimento computacional, e (2) extensão de um experimento computacional. Nosso trabalho para resolver estes problemas nos direcionou na escolha de workflows e ontologias como respostas para ambos os problemas. As principais contribuições desta tese são: (i) apresentar os requisitos para a conversão de experimentos baseados em scripts em experimentos reprodutíveis; (ii) propor uma metodologia que guia o cientista durante o processo de conversão de experimentos baseados em scripts em workflow research objects reprodutíveis. (iii) projetar e implementar funcionalidades para avaliação da qualidade de experimentos computacionais; (iv) projetar e implementar o W2Share, um arcabouço para auxiliar a metodologia de conversão, que explora ferramentas e padrões que foram desenvolvidos pela comunidade científica para promover o reuso e reprodutibilidade; (v) projetar e implementar o OntoSoft-VFF, um arcabouço para captura de informação sobre software e componentes de workflow para auxiliar cientistas a gerenciarem a exploração e evolução de workflows. Nosso trabalho é apresentado via casos de uso em Dinâmica Molecular, Bioinformática e Previsão do TempoAbstract: Scripts and Scientific Workflow Management Systems (SWfMSs) are common approaches that have been used to automate the execution flow of processes and data analysis in scientific (computational) experiments. Although widely used in many disciplines, scripts are hard to understand, adapt, reuse, and reproduce. For this reason, several solutions have been proposed to aid experiment reproducibility for script-based environments. However, they neither allow to fully document the experiment nor do they help when third parties want to reuse just part of the code. SWfMSs, on the other hand, help documentation and reuse by supporting scientists in the design and execution of their experiments, which are specified and run as interconnected (reusable) workflow components (a.k.a. building blocks). While workflows are better than scripts for understandability and reuse, they still require additional documentation. During experiment design, scientists frequently create workflow variants, e.g., by changing workflow components. Reuse and reproducibility require understanding and tracking variant provenance, a time-consuming task. This thesis aims to support reproducibility and reuse of computational experiments. To meet these challenges, we address two research problems: (1) understanding a computational experiment, and (2) extending a computational experiment. Our work towards solving these problems led us to choose workflows and ontologies to answer both problems. The main contributions of this thesis are thus: (i) to present the requirements for the conversion of script to reproducible research; (ii) to propose a methodology that guides the scientists through the process of conversion of script-based experiments into reproducible workflow research objects; (iii) to design and implement features for quality assessment of computational experiments; (iv) to design and implement W2Share, a framework to support the conversion methodology, which exploits tools and standards that have been developed by the scientific community to promote reuse and reproducibility; (v) to design and implement OntoSoft-VFF, a framework for capturing information about software and workflow components to support scientists manage workflow exploration and evolution. Our work is showcased via use cases in Molecular Dynamics, Bioinformatics and Weather ForecastingDoutoradoCiência da ComputaçãoDoutor em Ciência da Computação2013/08293-7, 2014/23861-4, 2017/03570-3FAPES

Automated Testing and Debugging for Big Data Analytics

The prevalence of big data analytics in almost every large-scale software system has generated a substantial push to build data-intensive scalable computing (DISC) frameworks such as Google MapReduce and Apache Spark that can fully harness the power of existing data centers. However, frameworks once used by domain experts are now being leveraged by data scientists, business analysts, and researchers. This shift in user demographics calls for immediate advancements in the development, debugging, and testing practices of big data applications, which are falling behind compared to the DISC framework design and implementation. In practice, big data applications often fail as users are unable to test all behaviors emerging from interleaving dataflow operators, user-defined functions, and framework's code. "Testing based on a random sample" rarely guarantees the reliability and "trial and error" and "print" debugging methods are expensive and time-consuming. Thus, the current practice of developing a big data application must be improved and the tools built to enhance the developer's productivity must adapt to the distinct characteristics of data-intensive scalable computing. By synthesizing ideas from software engineering and database systems, our hypothesis is that we can design effective and scalable testing and debugging algorithms for big data analytics without compromising the performance and efficiency of the underlying DISC framework. To design such techniques, we investigate how we can build interactive and responsive debugging primitives that significantly reduce the debugging time, yet do not pose much performance overhead on big data applications. Furthermore, we investigate how we can leverage data provenance techniques from databases and fault-isolation algorithms from software engineering to pinpoint the minimal subset of failure-inducing inputs efficiently. To improve the reliability of big data analytics, we investigate how we can abstract the semantics of dataflow operators and use them in tandem with the semantics of user-defined functions to generate a minimum set of synthetic test inputs capable of revealing more defects than the entire input dataset.To examine the first hypothesis, we introduce interactive, real-time debugging primitives for big data analytics through innovative and scalable debugging features such as simulated breakpoint, dynamic watchpoint, and crash culprit identification. Second, we design a new automated fault localization approach that combines insights from both the software engineering and database literature to bring delta debugging closer to a reality in the big data applications by leveraging data provenance and by constructing systems optimizations for debugging provenance queries. Lastly, we devise a new symbolic-execution based white-box testing algorithm for big data applications that abstracts the implementation of dataflow operators using logical specifications instead of modeling their implementations and combines them with the semantics of any arbitrary user-defined function. We instantiate the idea of an interactive debugging algorithm as BigDebug, the idea of an automated debugging algorithm as BigSift, and the idea of symbolic execution-based testing as BigTest. Our investigation shows that the interactive debugging primitives can scale to terabytes---our record-level tracing incurs less than 25% overhead on average and provides up to 100% time saving compared to the baseline replay debugger. Second, we observe that by combining data provenance with delta debugging, we can identify the minimum faulty input in just under 30% of the original job execution time. Lastly, we verify that by abstracting dataflow operators using logical specifications, we can efficiently generate the most concise test data suitable for local testing while revealing twice as many faults as prior approaches. Our investigations collectively demonstrate that developer productivity can be significantly improved through effective and scalable testing and debugging techniques for big data analytics, without impacting the DISC framework's performance. This dissertation affirms the feasibility of automated debugging and testing techniques for big data analytics---techniques that were previously considered infeasible for large-scale data processing

Computing environments for reproducibility: Capturing the 'Whole Tale'

The act of sharing scientific knowledge is rapidly evolving away from traditional articles and presentations to the delivery of executable objects that integrate the data and computational details (e.g., scripts and workflows) upon which the findings rely. This envisioned coupling of data and process is essential to advancing science but faces technical and institutional barriers. The Whole Tale project aims to address these barriers by connecting computational, data-intensive research efforts with the larger research process—transforming the knowledge discovery and dissemination process into one where data products are united with research articles to create “living publications” or tales. The Whole Tale focuses on the full spectrum of science, empowering users in the long tail of science, and power users with demands for access to big data and compute resources. We report here on the design, architecture, and implementation of the Whole Tale environment

Peeling back the layers: First phylogenomic insights into the Ledebouriinae (Scilloideae, Asparagaceae)

The Ledebouriinae (Scilloideae, Asparagaceae) are a widespread group of bulbous geophytes found predominantly throughout seasonal climates in sub-Saharan Africa, with a handful of taxa in Madagascar, the Middle East, India, and Sri Lanka. Phylogenetic relationships within the group have been historically difficult to elucidate. Here, we provide the first phylogenomic perspective into the Ledebouriinae. Using the Angiosperms353 targeted enrichment probe set, we consistently recovered four major clades (i.e., two Ledebouria clades, Drimiopsis, and Resnova). The two Ledebouria clades closely align with geography, either consisting almost entirely of sub-Saharan African taxa (Ledebouria Clade A), or East African and non-African taxa (Ledebouria Clade B). Our results suggest that the Ledebouriinae likely underwent a rapid radiation leading to rampant incomplete lineage sorting. We additionally find evidence for potential historical hybridization between Drimiopsis and a subclade within Ledebouria Clade A.Plant Biology, Ecology, and Evolutio

Fine-Grained Provenance And Applications To Data Analytics Computation

Data provenance tools seek to facilitate reproducible data science and auditable data analyses by capturing the analytics steps used in generating data analysis results. However, analysts must choose among workflow provenance systems, which allow arbitrary code but only track provenance at the granularity of files; prove-nance APIs, which provide tuple-level provenance, but incur overhead in all computations; and database provenance tools, which track tuple-level provenance through relational operators and support optimization, but support a limited subset of data science tasks. None of these solutions are well suited for tracing errors introduced during common ETL, record alignment, and matching tasks – for data types such as strings, images, etc.Additionally, we need a provenance archival layer to store and manage the tracked fine-grained prove-nance that enables future sophisticated reasoning about why individual output results appear or fail to appear. For reproducibility and auditing, the provenance archival system should be tamper-resistant. On the other hand, the provenance collecting over time or within the same query computation tends to be repeated partially (i.e., the same operation with the same input records in the middle computation step). Hence, we desire efficient provenance storage (i.e., it compresses repeated results). We address these challenges with novel formalisms and algorithms, implemented in the PROVision system, for reconstructing fine-grained provenance for a broad class of ETL-style workflows. We extend database-style provenance techniques to capture equivalences, support optimizations, and enable lazy evaluations. We develop solutions for storing fine-grained provenance in relational storage systems while both compressing and protecting it via cryptographic hashes. We experimentally validate our proposed solutions using both scientific and OLAP workloads

Active provenance for data intensive research

The role of provenance information in data-intensive research is a significant topic of discussion among technical experts and scientists. Typical use cases addressing traceability, versioning and reproducibility of the research findings are extended with more interactive scenarios in support, for instance, of computational steering and results management. In this thesis we investigate the impact that lineage records can have on the early phases of the analysis, for instance performed through near-real-time systems and Virtual Research Environments (VREs) tailored to the requirements of a specific community. By positioning provenance at the centre of the computational research cycle, we highlight the importance of having mechanisms at the data-scientists’ side that, by integrating with the abstractions offered by the processing technologies, such as scientific workflows and data-intensive tools, facilitate the experts’ contribution to the lineage at runtime. Ultimately, by encouraging tuning and use of provenance for rapid feedback, the thesis aims at improving the synergy between different user groups to increase productivity and understanding of their processes. We present a model of provenance, called S-PROV, that uses and further extends PROV and ProvONE. The relationships and properties characterising the workflow’s abstractions and their concrete executions are re-elaborated to include aspects related to delegation, distribution and steering of stateful streaming operators. The model is supported by the Active framework for tuneable and actionable lineage ensuring the user’s engagement by fostering rapid exploitation. Here, concepts such as provenance types, configuration and explicit state management allow users to capture complex provenance scenarios and activate selective controls based on domain and user-defined metadata. We outline how the traces are recorded in a new comprehensive system, called S-ProvFlow, enabling different classes of consumers to explore the provenance data with services and tools for monitoring, in-depth validation and comprehensive visual-analytics. The work of this thesis will be discussed in the context of an existing computational framework and the experience matured in implementing provenance-aware tools for seismology and climate VREs. It will continue to evolve through newly funded projects, thereby providing generic and user-centred solutions for data-intensive research

Provenance-based computing

Relying on computing systems that become increasingly complex is difficult: with many factors potentially affecting the result of a computation or its properties, understanding where problems appear and fixing them is a challenging proposition. Typically, the process of finding solutions is driven by trial and error or by experience-based insights. In this dissertation, I examine the idea of using provenance metadata (the set of elements that have contributed to the existence of a piece of data, together with their relationships) instead. I show that considering provenance a primitive of computation enables the exploration of system behaviour, targeting both retrospective analysis (root cause analysis, performance tuning) and hypothetical scenarios (what-if questions). In this context, provenance can be used as part of feedback loops, with a double purpose: building software that is able to adapt for meeting certain quality and performance targets (semi-automated tuning) and enabling human operators to exert high-level runtime control with limited previous knowledge of a system's internal architecture. My contributions towards this goal are threefold: providing low-level mechanisms for meaningful provenance collection considering OS-level resource multiplexing, proving that such provenance data can be used in inferences about application behaviour and generalising this to a set of primitives necessary for fine-grained provenance disclosure in a wider context. To derive such primitives in a bottom-up manner, I first present Resourceful, a framework that enables capturing OS-level measurements in the context of application activities. It is the contextualisation that allows tying the measurements to provenance in a meaningful way, and I look at a number of use-cases in understanding application performance. This also provides a good setup for evaluating the impact and overheads of fine-grained provenance collection. I then show that the collected data enables new ways of understanding performance variation by attributing it to specific components within a system. The resulting set of tools, Soroban, gives developers and operation engineers a principled way of examining the impact of various configuration, OS and virtualization parameters on application behaviour. Finally, I consider how this supports the idea that provenance should be disclosed at application level and discuss why such disclosure is necessary for enabling the use of collected metadata efficiently and at a granularity which is meaningful in relation to application semantics.CHESS Scholarship Scheme EPSR