Scientific workflows are important in modern computational science and are a convenient way to represent complex computations, which are often geographically distributed among several computers. In many scientific domains, scientists use sensors (e.g., edge devices) to gather data such as CO2 level or temperature, that are usually sent to a central processing facility (e.g., a cloud). However, these edge devices are often not powerful enough to perform basic computations or machine learning inference computations and thus applications need the power of cloud platforms to generate scientific results. This work explores the execution and deployment of a complex workflow on an edge-to-cloud architecture in a use case of the detection and classification of plankton. In the original application, images were captured by cameras attached to buoys floating in Lake Greifensee (Switzerland). We developed a workflow based on that application. The workflow aims to pre-process images locally on the edge devices (i.e., buoys) then transfer data from each edge device to a cloud platform. Here, we developed a Pegasus workflow that runs using HTCondor and leveraged the Chameleon cloud platform and its recent CHI@Edge feature to mimic such deployment and study its feasibility in terms of performance and deployment.

Major societal and environmental challenges involve complex systems that have diverse multi-scale interacting processes. Consider, for example, how droughts and water reserves affect crop production and how agriculture and industrial needs affect water quality and availability. Preventive measures, such as delaying planting dates and adopting new agricultural practices in response to changing weather patterns, can reduce the damage caused by natural processes. Understanding how these natural and human processes affect one another allows forecasting the effects of undesirable situations and study interventions to take preventive measures. For many of these processes, there are expert models that incorporate state-of-the-art theories and knowledge to quantify a system's response to a diversity of conditions. A major challenge for efficient modeling is the diversity of modeling approaches across disciplines and the wide variety of data sources available only in formats that require complex conversions. Using expert models for particular problems requires integration of models with third-party data as well as integration of models across disciplines. Modelers face significant heterogeneity that requires resolving semantic, spatiotemporal, and execution mismatches, which are largely done by hand today and may take more than 2 years of effort. We are developing a modeling framework that uses artificial intelligence (AI) techniques to reduce modeling effort while ensuring utility for decision making. Our work to date makes several innovative contributions: (1) an intelligent user interface that guides analysts to frame their modeling problem and assists them by suggesting relevant choices and automating steps along the way; (2) semantic metadata for models, including their modeling variables and constraints, that ensures model relevance and proper use for a given decision-making problem; and (3) semantic representations of datasets in terms of modeling variables that enable automated data selection and data transformations. This framework is implemented in the MINT (Model INTegration) framework, and currently includes data and models to analyze the interactions between natural and human systems involving climate, water availability, agricultural production, and markets. Our work to date demonstrates the utility of AI techniques to accelerate modeling to support decision-making and uncovers several challenging directions for future work.

Scientific workflows have enabled large-scale scientific computations and data analysis, and lowered the entry barrier for performing computations in distributed heterogeneous platforms (e.g., HTC and HPC). In spite of impressive achievements to date, large-scale modeling, simulation, and data analytics in the long-tail still face several challenges such as efficient scheduling and execution of large-scale workflows (O(106)) with very short-running tasks (few seconds). While the current trend to support next-generation workflows on leadership class machines have gained much attention in the past years, at the other end of the spectrum scientific workflows from the long-tail science have become larger and require processing massive volumes of data. In this paper, we report on our experience in designing and implementing an HTC workflow for agroecosystem modeling. We leverage well-known (task clustering and co-scheduling) and emerging (hierarchical workflows and containers) workflow optimization techniques to make the workflow planning problem tractable, and maximize resource utilization and the degree of task parallelism. Experimental results, via the implementation of a use case, show that by strategically combining the above strategies and defining an appropriate set of optimization parameters, the overall workflow makespan can be improved by 3.5 orders of magnitude when compared to a regular (non-optimized) execution of the workflow.

Science reproducibility is a cornerstone feature in scientific workflows. In most cases, this has been implemented as a way to exactly reproduce the computational steps taken to reach the final results. While these steps are often completely described, including the input parameters, datasets, and codes, the environment in which these steps are executed is only described at a higher level with endpoints and operating system name and versions. Though this may be sufficient for reproducibility in the short term, systems evolve and are replaced over time, breaking the underlying workflow reproducibility. A natural solution to this problem is containers, as they are well defined, have a lifetime independent of the underlying system, and can be user-controlled so that they can provide custom environments if needed. This paper highlights some unique challenges that may arise when using containers in distributed scientific workflows. Further, this paper explores how the Pegasus Workflow Management System implements container support to address such challenges.

Scientific data is continuously generated throughout the world. However, analyses of these data are typically performed exactly once and on a small fragment of recently generated data. Ideally, data analysis would be a continuous process that uses all the data available at the time, and would be automatically re-run and updated when new data appears. We present a framework for automated discovery from data repositories that tests user-provided hypotheses using expert-grade data analysis strategies, and reassesses hypotheses when more data becomes available. Novel contributions of this approach include a framework to trigger new analyses appropriate for the available data through lines of inquiry that support progressive hypothesis evolution, and a representation of hypothesis revisions with provenance records that can be used to inspect the results. We implemented our approach in the DISK framework, and evaluated it using two scenarios from cancer multi-omics: 1) data for new patients becomes available over time, 2) new types of data for the same patients are released. We show that in all scenarios DISK updates the confidence on the original hypotheses as it automatically analyzes new data.

Computational environmental science applications have evolved and become more complex over the last decade. In order to cope with the needs of such applications, computational methods and technologies have emerged to support the execution of these applications on heterogeneous, distributed systems. Among them are workflow management systems such as Pegasus. Pegasus is being used by researchers to model seismic wave propagation, to discover new celestial objects, to study RNA critical to human brain development, and to investigate other important research questions. This paper provides an introduction to scientific workflows and describes Pegasus and its main features. The paper highlights how the environmental science community has used Pegasus to automate their scientific workflow executions on high performance and high throughput computing systems by presenting three use cases: two Earth science workflows, and a climate science workflow.

Scientific workflows consist of tasks that operate on input data to generate new data products that are used by subsequent tasks. Workflow management systems typically stage data to computational sites before invoking the necessary computations. In some cases data may be accessed using remote I/O. There are limitations with these approaches, however. First, the storage at a computational site may be limited and not able to accommodate the necessary input and intermediate data. Second, even if there is enough storage, it is sometimes managed by a filesystem with limited scalability. In recent years, object stores have been shown to provide a scalable way to store and access large datasets, however, they provide a limited set of operations (retrieve, store and delete) that do not always match the requirements of the workflow tasks. In this paper, we show how scientific workflows can take advantage of the capabilities of object stores without requiring users to modify their workflow-based applications or scientific codes. We present two general approaches, one that exclusively uses object stores to store all the files accessed and generated by a workflow, while the other relies on the shared filesystem for caching intermediate data sets. We have implemented both of these approaches in the Pegasus Workflow Management System and have used them to execute workflows in variety of execution environments ranging from traditional supercomputing environments that have a shared filesystem to dynamic environments like Amazon AWS and the Open Science Grid that only offer remote object stores. As a result, Pegasus users can easily migrate their applications from a shared filesystem deployment to one using object stores without changing their application codes.

There is a growing interest in the use of cloud computing for scientific applications, including scientific workflows. Key attractions of the cloud include the pay-as-you-go model and elasticity. While the elasticity offered by clouds can be beneficial for many applications and use-scenarios, it also imposes significant challenges in the development of applications or services. For example, no general framework exists that can enable a scientific workflow to execute in a dynamic fashion, i.e. exploiting elasticity of clouds and automatically allocating and deal locating resources to meet time and/or cost constraints. This paper presents a case-study in creating a dynamic cloud workflow implementation of a scientific application. We work with Mass Matrix, an application which searches proteins and peptides from tandem mass spectrometry data. In order to use cloud resources, we first parallelize the search method used in this algorithm. Next, we create a flexible workflow using the Pegasus Workflow Management System. Finally, we add a new dynamic resource allocation module, which can use fewer or a larger number of resources based on a time constraint specified by the user. We evaluate our implementation using several different datasets, and show that the application scales quite well, and that our dynamic framework is effective in meeting time constraints.

SUMMARY: We have developed an RNA-Seq analysis workflow for single-ended Illumina reads, termed RseqFlow. This workflow includes a set of analytic functions, such as quality control for sequencing data, signal tracks of mapped reads, calculation of expression levels, identification of differentially expressed genes and coding SNPs calling. This workflow is formalized and managed by the Pegasus Workflow Management System, which maps the analysis modules onto available computational resources, automatically executes the steps in the appropriate order and supervises the whole running process. RseqFlow is available as a Virtual Machine with all the necessary software, which eliminates any complex configuration and installation steps. AVAILABILITY AND IMPLEMENTATION: http://genomics.isi.edu/rnaseq CONTACT: [email protected]; [email protected]; [email protected]; [email protected] SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.