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Scientific workflows have become integral tools in broad scientific computing use cases. Science discovery is increasingly dependent on workflows to orchestrate large and complex scientific experiments that range from execution of a cloud-based data preprocessing pipeline to multi-facility instrument-to-edge-to-HPC computational workflows. Given the changing landscape of scientific computing (often referred to as a computing continuum) and the evolving needs of emerging scientific applications, it is paramount that the development of novel scientific workflows and system functionalities seek to increase the efficiency, resilience, and pervasiveness of existing systems and applications. Specifically, the proliferation of machine learning/artificial intelligence (ML/AI) workflows, need for processing large scale datasets produced by instruments at the edge, intensification of near real-time data processing, support for long-term experiment campaigns, and emergence of quantum computing as an adjunct to HPC, have significantly changed the functional and operational requirements of workflow systems. Workflow systems now need to, for example, support data streams from the edge-to-cloud-to-HPC enable the management of many small-sized files, allow data reduction while ensuring high accuracy, orchestrate distributed services (workflows, instruments, data movement, provenance, publication, etc.) across computing and user facilities, among others. Further, to accelerate science, it is also necessary that these systems implement specifications/standards and APIs for seamless (horizontal and vertical) integration between systems and applications, as well as enabling the publication of workflows and their associated products according to the FAIR principles. This document reports on discussions and findings from the 2022 international edition of the Workflows Community Summit that took place on November 29 and 30, 2022. The two-day summit included 106 participants, from a group of international researchers and developers (Australia, Austria, Belgium, Brazil, Canada, Colombia, Egypt, France, Germany, Italy, Japan, Netherlands, Norway, Poland, Spain, Switzerland, United Kingdom, United States) from distinct workflow management systems and users, and representatives from funding agencies and industry.

Scientific workflows have become integral tools in broad scientific computing use cases. Science discovery is increasingly dependent on workflows to orchestrate large and complex scientific experiments that range from execution of a cloud-based data preprocessing pipeline to multi-facility instrument-to-edge-to-HPC computational workflows. Given the changing landscape of scientific computing and the evolving needs of emerging scientific applications, it is paramount that the development of novel scientific workflows and system functionalities seek to increase the efficiency, resilience, and pervasiveness of existing systems and applications. Specifically, the proliferation of machine learning/artificial intelligence (ML/AI) workflows, need for processing large scale datasets produced by instruments at the edge, intensification of near real-time data processing, support for long-term experiment campaigns, and emergence of quantum computing as an adjunct to HPC, have significantly changed the functional and operational requirements of workflow systems. Workflow systems now need to, for example, support data streams from the edge-to-cloud-to-HPC enable the management of many small-sized files, allow data reduction while ensuring high accuracy, orchestrate distributed services (workflows, instruments, data movement, provenance, publication, etc.) across computing and user facilities, among others. Further, to accelerate science, it is also necessary that these systems implement specifications/standards and APIs for seamless (horizontal and vertical) integration between systems and applications, as well as enabling the publication of workflows and their associated products according to the FAIR principles. This document reports on discussions and findings from the 2022 international edition of the Workflows Community Summit that took place on November 29 and 30, 2022.

Research has shown that climate change creates warmer temperatures and drier conditions, leading to longer wildfire seasons and increased wildfire risks in the United States. These factors have in turn led to increases in the frequency, extent, and severity of wildfires in recent years. Given the danger posed by wildland fires to people, property, wildlife, and the environment, there is an urgency to provide tools for effective wildfire management. Early detection of wildfires is essential to minimizing potentially catastrophic destruction. In this paper, we present our work on integrating multiple data sources in SmokeyNet, a deep learning model using spatio-temporal information to detect smoke from wildland fires. Camera image data is integrated with weather sensor measurements and processed by SmokeyNet to create a multimodal wildland fire smoke detection system. We present our results comparing performance in terms of both accuracy and time-to-detection for multimodal data vs. a single data source. With a time-to-detection of only a few minutes, SmokeyNet can serve as an automated early notification system, providing a useful tool in the fight against destructive wildfires.

The HydroFrame project is a community platform designed to facilitate integrated hydrologic modeling across the US. As a part of HydroFrame, we seek to design innovative workflow solutions that create pathways to enable hydrologic analysis for three target user groups: the modeler, the analyzer, and the domain science educator. We present the initial progress on the HydroFrame community platform using an automated Kepler workflow. This workflow performs end-to-end hydrology simulations involving data ingestion, preprocessing, analysis, modeling, and visualization. We demonstrate how different modules of the workflow can be reused and repurposed for the three target user groups. The Kepler workflow ensures complete reproducibility through a built-in provenance framework that collects workflow specific parameters, software versions, and hardware system configuration. In addition, we aim to optimize the utilization of large-scale computational resources to adjust to the needs of all three user groups. Towards this goal, we present a design that leverages provenance data and machine learning techniques to predict performance and forecast failures using an automatic performance collection component of the pipeline.

This paper shows how the wildfire simulation tool farsite is augmented with data assimilation capabilities that exploit the notion of barrier points and a constraint-point ensemble Kalman filtering to update wildfire perimeter predictions. Based on observations of the actual fire perimeter, stationary points on the fire perimeter are identified as barrier points and combined with a recursive update of the initial fire perimeter. It is shown that the combination of barrier point identification and using the barrier points as constraints in the ensemble Kalman filter gives a significant improvement in the forward prediction of the fire perimeter. The results are illustrated on the use case of the 2016 Sandfire that burned in the Angeles National Forest, east of the Santa Clarita Valley in Los Angeles County, California.

Scientific data analyses often combine several computational tools in automated pipelines, or workflows. Thousands of such workflows have been used in the life sciences, though their composition has remained a cumbersome manual process due to a lack of standards for annotation, assembly, and implementation. Recent technological advances have returned the long-standing vision of automated workflow composition into focus.This article summarizes a recent Lorentz Center workshop dedicated to automated composition of workflows in the life sciences. We survey previous initiatives to automate the composition process, and discuss the current state of the art and future perspectives. We start by drawing the “big picture” of the scientific workflow development life cycle, before surveying and discussing current methods, technologies and practices for semantic domain modelling, automation in workflow development, and workflow assessment. Finally, we derive a roadmap of individual and community-based actions to work toward the vision of automated workflow development in the forthcoming years.A central outcome of the workshop is a general description of the workflow life cycle in six stages: 1) scientific question or hypothesis, 2) conceptual workflow, 3) abstract workflow, 4) concrete workflow, 5) production workflow, and 6) scientific results. The transitions between stages are facilitated by diverse tools and methods, usually incorporating domain knowledge in some form. Formal semantic domain modelling is hard and often a bottleneck for the application of semantic technologies. However, life science communities have made considerable progress here in recent years and are continuously improving, renewing interest in the application of semantic technologies for workflow exploration, composition and instantiation. Combined with systematic benchmarking with reference data and large-scale deployment of production-stage workflows, such technologies enable a more systematic process of workflow development than we know today. We believe that this can lead to more robust, reusable, and sustainable workflows in the future

Scientific workflows are a cornerstone of modern scientific computing, and they have underpinned some of the most significant discoveries of the last decade. Many of these workflows have high computational, storage, and/or communication demands, and thus must execute on a wide range of large-scale platforms, from large clouds to upcoming exascale HPC platforms. Workflows will play a crucial role in the data-oriented and post-Moore’s computing landscape as they democratize the application of cutting-edge research techniques, computationally intensive methods, and use of new computing platforms. As workflows continue to be adopted by scientific projects and user communities, they are becoming more complex. Workflows are increasingly composed of tasks that perform computations such as short machine learning inference, multi-node simulations, long-running machine learning model training, amongst others, and thus increasingly rely on heterogeneous architectures that include CPUs but also GPUs and accelerators. The workflow management system (WMS) technology landscape is currently segmented and presents significant barriers to entry due to the hundreds of seemingly comparable, yet incompatible, systems that exist. Another fundamental problem is that there are conflicting theoretical bases and abstractions for a WMS. Systems that use the same underlying abstractions can likely be translated between, which is not the case for systems that use different abstractions. More information:https://workflowsri.org/summits/technical

Scientific workflows are a cornerstone of modern scientific computing, and they have underpinned some of the most significant discoveries of the last decade. Many of these workflows have high computational, storage, and/or communication demands, and thus must execute on a wide range of large-scale platforms, from large clouds to upcoming exascale HPC platforms. Workflows will play a crucial role in the data-oriented and post-Moore's computing landscape as they democratize the application of cutting-edge research techniques, computationally intensive methods, and use of new computing platforms. As workflows continue to be adopted by scientific projects and user communities, they are becoming more complex. Workflows are increasingly composed of tasks that perform computations such as short machine learning inference, multi-node simulations, long-running machine learning model training, amongst others, and thus increasingly rely on heterogeneous architectures that include CPUs but also GPUs and accelerators. The workflow management system (WMS) technology landscape is currently segmented and presents significant barriers to entry due to the hundreds of seemingly comparable, yet incompatible, systems that exist. Another fundamental problem is that there are conflicting theoretical bases and abstractions for a WMS. Systems that use the same underlying abstractions can likely be translated between, which is not the case for systems that use different abstractions. More information: https://workflowsri.org/summits/technical

Scientific workflows have been used almost universally across scientific domains, and have underpinned some of the most significant discoveries of the past several decades. Many of these workflows have high computational, storage, and/or communication demands, and thus must execute on a wide range of large-scale platforms, from large clouds to upcoming exascale high-performance computing (HPC) platforms. These executions must be managed using some software infrastructure. Due to the popularity of workflows, workflow management systems (WMSs) have been developed to provide abstractions for creating and executing workflows conveniently, efficiently, and portably. While these efforts are all worthwhile, there are now hundreds of independent WMSs, many of which are moribund. As a result, the WMS landscape is segmented and presents significant barriers to entry due to the hundreds of seemingly comparable, yet incompatible, systems that exist. As a result, many teams, small and large, still elect to build their own custom workflow solution rather than adopt, or build upon, existing WMSs. This current state of the WMS landscape negatively impacts workflow users, developers, and researchers. The "Workflows Community Summit" was held online on January 13, 2021. The overarching goal of the summit was to develop a view of the state of the art and identify crucial research challenges in the workflow community. Prior to the summit, a survey sent to stakeholders in the workflow community (including both developers of WMSs and users of workflows) helped to identify key challenges in this community that were translated into 6 broad themes for the summit, each of them being the object of a focused discussion led by a volunteer member of the community. This report documents and organizes the wealth of information provided by the participants before, during, and after the summit.

Scientific workflows have been used almost universally across scientific domains, and have underpinned some of the most significant discoveries of the past several decades. Many of these workflows have high computational, storage, and/or communication demands, and thus must execute on a wide range of large-scale platforms, from large clouds to upcoming exascale high-performance computing (HPC) platforms. These executions must be managed using some software infrastructure. Due to the popularity of workflows, workflow management systems (WMSs) have been developed to provide abstractions for creating and executing workflows conveniently, efficiently, and portably. While these efforts are all worthwhile, there are now hundreds of independent WMSs, many of which are moribund. As a result, the WMS landscape is segmented and presents significant barriers to entry due to the hundreds of seemingly comparable, yet incompatible, systems that exist. As a result, many teams, small and large, still elect to build their own custom workflow solution rather than adopt, or build upon, existing WMSs. This current state of the WMS landscape negatively impacts workflow users, developers, and researchers.The “Workflows Community Summit” was held online on January 13, 2021.The overarching goal of the summit was to develop a view of the state of the art and identify crucial research challenges in the workflow community. Prior to the summit, a survey sent to stakeholders in the workflow community (including both developers of WMSs and users of workflows) helped to identify key challenges in this community that were translated into 6 broad themes for the summit, each of them being the object of a focused discussion led by a volunteer member of the community.This report documents and organizes the wealth of information provided by the participants before, during, and after the summit. Additional details can be found athttps://workflowsri.org/summits/community.

Scientific workflows have been used almost universally across scientific domains, and have underpinned some of the most significant discoveries of the past several decades. Many of these workflows have high computational, storage, and/or communication demands, and thus must execute on a wide range of large-scale platforms, from large clouds to upcoming exascale high-performance computing (HPC) platforms. These executions must be managed using some software infrastructure. Due to the popularity of workflows, workflow management systems (WMSs) have been developed to provide abstractions for creating and executing workflows conveniently, efficiently, and portably. While these efforts are all worthwhile, there are now hundreds of independent WMSs, many of which are moribund. As a result, the WMS landscape is segmented and presents significant barriers to entry due to the hundreds of seemingly comparable, yet incompatible, systems that exist. As a result, many teams, small and large, still elect to build their own custom workflow solution rather than adopt, or build upon, existing WMSs. This current state of the WMS landscape negatively impacts workflow users, developers, and researchers. The "Workflows Community Summit" was held online on January 13, 2021. The overarching goal of the summit was to develop a view of the state of the art and identify crucial research challenges in the workflow community. Prior to the summit, a survey sent to stakeholders in the workflow community (including both developers of WMSs and users of workflows) helped to identify key challenges in this community that were translated into 6 broad themes for the summit, each of them being the object of a focused discussion led by a volunteer member of the community. This report documents and organizes the wealth of information provided by the participants before, during, and after the summit.

Scientific data analyses often combine several computational tools in automated pipelines, or workflows. Thousands of such workflows have been used in the life sciences, though their composition has remained a cumbersome manual process due to a lack of standards for annotation, assembly, and implementation. Recent technological advances have returned the long-standing vision of automated workflow composition into focus. This article summarizes a recent Lorentz Center workshop dedicated to automated composition of workflows in the life sciences. We survey previous initiatives to automate the composition process, and discuss the current state of the art and future perspectives. We start by drawing the “big picture” of the scientific workflow development life cycle, before surveying and discussing current methods, technologies and practices for semantic domain modelling, automation in workflow development, and workflow assessment. Finally, we derive a roadmap of individual and community-based actions to work toward the vision of automated workflow development in the forthcoming years. A central outcome of the workshop is a general description of the workflow life cycle in six stages: 1) scientific question or hypothesis, 2) conceptual workflow, 3) abstract workflow, 4) concrete workflow, 5) production workflow, and 6) scientific results. The transitions between stages are facilitated by diverse tools and methods, usually incorporating domain knowledge in some form. Formal semantic domain modelling is hard and often a bottleneck for the application of semantic technologies. However, life science communities have made considerable progress here in recent years and are continuously improving, renewing interest in the application of semantic technologies for workflow exploration, composition and instantiation. Combined with systematic benchmarking with reference data and large-scale deployment of production-stage workflows, such technologies enable a more systematic process of workflow development than we know today. We believe that this can lead to more robust, reusable, and sustainable workflows in the future. publishedVersion

The goal of this project is to use magnetic resonance imaging (MRI) data to provide an end-to-end analytics pipeline for left and right ventricle (LV and RV) segmentation. Another aim of the project is to find a model that would be generalizable across medical imaging datasets. We utilized a variety of models, datasets, and tests to determine which one is well suited to this purpose. Specifically, we implemented three models (2-D U-Net, 3-D U-Net, and DenseNet), and evaluated them on four datasets (Automated Cardiac Diagnosis Challenge, MICCAI 2009 LV, Sunnybrook Cardiac Data, MICCAI 2012 RV). While maintaining a consistent preprocessing strategy, we tested the performance of each model when trained on data from the same dataset as the test data, and when trained on data from a different dataset than the test dataset. Data augmentation was also used to increase the adaptability of the models. The results were compared to determine performance and generalizability.

Scientific workflows are powerful tools for management of scalable experiments, often composed of complex tasks running on distributed resources. Existing cyberinfrastructure provides components that can be utilized within repeatable workflows. However, data and computing advances continuously change the way scientific workflows get developed and executed, pushing the scientific activity to be more data-driven, heterogeneous and collaborative. Workflow development today depends on the effective collaboration and communication of a cross-disciplinary team, not only with humans but also with analytical systems and infrastructure. This paper presents a collaboration-centered reference architecture to extend workflow systems with dynamic, predictable and programmable interfaces to systems and infrastructure while bridging the exploratory and scalable activities in the scientific process. We also present a conceptual design towards the development of methodologies and tools for effective workflow-driven collaborations, namely the PPoDS methodology and the SmartFlows Toolkit for smart utilization of workflows in a rapidly evolving cyberinfrastructure ecosystem.

In the United States, heart disease is the leading cause of death for both men and women, accounting for 610,000 deaths each year [1]. Physicians use Magnetic Resonance Imaging (MRI) scans to take images of the heart in order to non-invasively estimate its structural and functional parameters for cardiovascular diagnosis and disease management. The end-systolic volume (ESV) and end-diastolic volume (EDV) of the left ventricle (LV), and the ejection fraction (EF) are indicators of heart disease. These measures can be derived from the segmented contours of the LV; thus, consistent and accurate segmentation of the LV from MRI images are critical to the accuracy of the ESV, EDV, and EF, and to non-invasive cardiac disease detection. In this work, various image preprocessing techniques, model configurations using the U-Net deep learning architecture, postprocessing methods, and approaches for volume estimation are investigated. An end-to-end analytics pipeline with multiple stages is provided for automated LV segmentation and volume estimation. First, image data are reformatted and processed from DICOM and NIfTI formats to raw images in array format. Secondly, raw images are processed with multiple image preprocessing methods and cropped to include only the Region of Interest (ROI). Thirdly, preprocessed images are segmented using U-Net models. Lastly, post processing of segmented images to remove extra contours along with intelligent slice and frame selection are applied, followed by calculation of the ESV, EDV, and EF. This analytics pipeline is implemented and runs on a distributed computing environment with a GPU cluster at the San Diego Supercomputer Center at UCSD., 42 pages

Reproducibility of computational studies is a hallmark of scientific methodology. It enables researchers to build with confidence on the methods and findings of others, reuse and extend computational pipelines, and thereby drive scientific progress. Since many experimental studies rely on computational analyses, biologists need guidance on how to set up and document reproducible data analyses or simulations. In this paper, we address several questions about reproducibility. For example, what are the technical and non-technical barriers to reproducible computational studies? What opportunities and challenges do computational notebooks offer to overcome some of these barriers? What tools are available and how can they be used effectively? We have developed a set of rules to serve as a guide to scientists with a specific focus on computational notebook systems, such as Jupyter Notebooks, which have become a tool of choice for many applications. Notebooks combine detailed workflows with narrative text and visualization of results. Combined with software repositories and open source licensing, notebooks are powerful tools for transparent, collaborative, reproducible, and reusable data analyses.

Workflows provide an expressive programming model for fine-grained control of large-scale applications in distributed computing environments. Accurate estimates of complex workflow execution metrics on large-scale machines have several key advantages. The performance of scheduling algorithms that rely on estimates of execution metrics degrades when the accuracy of predicted execution metrics decreases. This in-progress paper presents a technique being developed to improve the accuracy of predicted performance metrics of large-scale workflows on distributed platforms. The central idea of this work is to train resource-centric machine learning agents to capture complex relationships between a set of program instructions and their performance metrics when executed on a specific resource. This resource-centric view of a workflow exploits the fact that predicting execution times of sub-modules of a workflow requires monitoring and modeling of a few dynamic and static features. We transform the input workflow that is essentially a directed acyclic graph of actions into a Physical Resource Execution Plan (PREP). This transformation enables us to model an arbitrarily complex workflow as a set of simpler programs running on physical nodes. We delegate a machine learning model to capture performance metrics for each resource type when it executes different program instructions under varying degrees of resource contention. Our algorithm takes the prediction metrics from each resource agent and composes the overall workflow performance metrics by utilizing the structure of the corresponding Physical Resource Execution Plan., This paper was presented at: 6th Workshop on Big Data Analytics: Challenges, and Opportunities (BDAC) at the 27th IEEE/ACM International Conference for High Performance Computing, Networking, Storage, and Analysis (SC 2015)

This report presents a record of the discussions that took place during the workshop entitled “Towards Data-Driven Operational Wildfire Spread Modeling” held on January 12-13, 2015, at the University of California, San Diego. The workshop was organized as part of WIFIRE, a collaborative project sponsored by the National Science Foundation (NSF) between San Diego Supercomputer Center, Calit2's Qualcomm Institute and Jacobs School of Engineering at the University of California at San Diego (UCSD) and the Department of Fire Protection Engineering at the University of Maryland (UMD). The objective of WIFIRE is to build a cyberinfrastructure for real-time and data-driven simulation, prediction and visualization of wildfire behavior (see http://wifire.ucsd.edu). WIFIRE is funded by NSF Award #1331615 as part of the Interdisciplinary Research in Hazards and Disasters (Hazards SEES) program. The objectives of the WIFIRE workshop were: (1) to identify technical barriers and milestones that need to be overcome in order to develop validated data-driven wildfire spread models and make them operational; and (2) to bring together leading representatives of the wildfire research community, the geosciences community and the fire science community. The wildfire research community has relevant expertise on wildfire operations; the geosciences community has relevant expertise on large-scale effects in wildfires (e.g., the coupling with atmospheric phenomena); the fire science community has relevant expertise on flame-scale effects in wildfires (e.g., the response of the fire to changing local conditions). The workshop was organized around four main topical areas and corresponding breakout groups, including operational rate-of-spread models for wildfire spread, CFD models, wildfire data, and data assimilation (see Appendix A for a description of the WIFIRE workshop program). Our goal in this report is to document and share the substance and scope of the workshop discussions and to thereby invite the wider research community to support, engage in, and contribute to the general effort to develop operational data-driven tools for wildfire spread predictions., The National Science Foundation via Award #1331615 as part of the Interdisciplinary Research in Hazards and Disasters (Hazards SEES) program.

Scientific workflows integrate data and computing interfaces as configurable, semi-automatic graphs to solve a scientific problem. Kepler is such a software system for designing, executing, reusing, evolving, archiving and sharing scientific workflows. Electron tomography (ET) enables high-resolution views of complex cellular structures, such as cytoskeletons, organelles, viruses and chromosomes. Imaging investigations produce large datasets. For instance, in Electron Tomography, the size of a 16 fold image tilt series is about 65 Gigabytes with each projection image including 4096 by 4096 pixels. When we use serial sections or montage technique for large field ET, the dataset will be even larger. For higher resolution images with multiple tilt series, the data size may be in terabyte range. Demands of mass data processing and complex algorithms require the integration of diverse codes into flexible software structures. This paper describes a workflow for Electron Tomography Programs in Kepler (EPiK). This EPiK workflow embeds the tracking process of IMOD, and realizes the main algorithms including filtered backprojection (FBP) from TxBR and iterative reconstruction methods. We have tested the three dimensional (3D) reconstruction process using EPiK on ET data. EPiK can be a potential toolkit for biology researchers with the advantage of logical viewing, easy handling, convenient sharing and future extensibility.

The rationale for cross-domain interoperability is to facilitate more accurate modeling and understanding of the Earth System, which requires integration of information about the solid earth, hydrosphere, atmosphere, biosphere, and interactions between these domains. Interdisciplinary research requires utilization of datasets that have been collected and compiled by various researchers at different times and places. Often data are applied to analyses different from those for which they were originally collected. Enabling sound scientific application of such cross-domain datasets requires that they are well documented, that they can be found, and that the information contained in them can be transformed into a form that can be used. Fostering cross-domain interoperability thus requires support for dataset documentation and curation from the beginning of its life cycle; development of discovery mechanisms that operate in a federated system of catalogs with different domain contexts; tools to support data exploration and manipulation to extract the desired information; a social framework for cross-domain networking between researchers needing to understand each other’s data; and a governance system to provide direction, decision-making, and authority for prioritizing and developing the necessary specifications and tools. In this document we present a roadmap for developing these capabilities in the context of the larger EarthCube framework., EarthCube roadmap prepared 2011-2012, apparently no longer available from EarthCube repositories.

The first Provenance Challenge was set up in order to provide a forum for the community to help understand the capabilities of different provenance systems and the expressiveness of their provenance representations. To this end, a Functional Magnetic Resonance Imaging workflow was defined, which participants had to either simulate or run in order to produce some provenance representation, from which a set of identified queries had to be implemented and executed. Sixteen teams responded to the challenge, and submitted their inputs. In this paper, we present the challenge workflow and queries, and summarise the participants contributions.

A model of computation (MoC) is a formal abstraction of execution in a computer. There is a need for composing MoCs in e-science. Kepler, which is based on Ptolemy II, is a scientific workflow environment that allows for MoC composition. This paper explains how MoCs are combined in Kepler and Ptolemy II and analyzes which combinations of MoCs are currently possible and useful. It demonstrates the approach by combining MoCs involving dataflow and finite state machines. The resulting classification should be relevant to other workflow environments wishing to combine multiple MoCs. © Springer-Verlag Berlin Heidelberg 2007.