To trust findings in computational science, scientists need workflows that trace the data provenance and support results explainability. As workflows become more complex, tracing data provenance and explaining results become harder to achieve. In this paper, we propose a computational environment that automatically creates a workflow execution's record trail and invisibly attaches it to the workflow's output, enabling data traceability and results explainability. Our solution transforms existing container technology, includes tools for automatically annotating provenance metadata, and allows effective movement of data and metadata across the workflow execution. We demonstrate the capabilities of our environment with the study of SOMOSPIE, an earth science workflow. Through a suite of machine learning modeling techniques, this workflow predicts soil moisture values from the 27 km resolution satellite data down to higher resolutions necessary for policy making and precision agriculture. By running the workflow in our environment, we can identify the causes of different accuracy measurements for predicted soil moisture values in different resolutions of the input data and link different results to different machine learning methods used during the soil moisture downscaling, all without requiring scientists to know aspects of workflow design and implementation.

Soil moisture is an important parameter that regulates multiple ecosystem processes and provides important information for environmental management and policy decision-making. Spaceborne sensors provide soil moisture information over large areas, but information is commonly available at coarse resolution with spatial and temporal gaps. Here, we present a modular spatial inference framework to downscale satellite-derived soil moisture using terrain parameters and test the performance of two modeling methods (Kernel-Weighted K-Nearest Neighbor and Random Forest ). We generate monthly and weekly gap-free spatial predictions on soil moisture at 1 km using data from the European Space Agency Climate Change Initiative (ESA-CCI; version 6.1) over two regions in the conterminous United States. RF was the method that performed better in cross-validation when comparing with the reference ESA-CCI data, but KKNN showed a slightly higher agreement with ground-truth information as part of independent validation. We postulate that more heterogeneous landscapes (i.e., high topographic variation) may be more challenging for downscaling and predicting soil moisture; therefore, moisture networks should increase monitoring efforts across these complex landscapes. Future opportunities for development of modular cyberinfrastructure tools for downscaling satellite-derived soil moisture are discussed.

The lack of a readily accessible, tightly integrated data fabric connecting high-speed networking, storage, and computing services remains a critical barrier to the democratization of scientific discovery. To address this challenge, we are building National Science Data Fabric (NSDF), a holistic ecosystem to facilitate domain scientists in their daily research. NSDF comprises networking, storage, and computing services, as well as outreach initiatives. In this paper, we present a testbed integrating three services (i.e., networking, storage, and computing). We evaluate their performance. Specifically, we study the networking services and their throughput and latency with a focus on academic cloud providers; the storage services and their performance with a focus on data movement using file system mappers for both academic and commercial clouds; and computing orchestration services focusing on commercial cloud providers. We discuss NSDF's potential to increase scalability and usability as it decreases time-to-discovery across scientific domains.

Terrain parameters such as slope, aspect, and hillshading are essential in various applications, including agriculture, forestry, and hydrology. However, generating high-resolution terrain parameters is computationally intensive, making it challenging to provide these value-added products to communities in need. We present a scalable workflow called GEOtiled that leverages data partitioning to accelerate the computation of terrain parameters from digital elevation models, while preserving accuracy. We assess our workflow in terms of its accuracy and wall time by comparing it to SAGA, which is highly accurate but slow to generate results, and to GDAL, which supports memory optimizations but not data parallelism. We obtain a coefficient of determination (R^2) between GEOtiled and SAGA of 0.794, ensuring accuracy in our terrain parameters. We achieve an X6 speedup compared to GDAL when generating the terrain parameters at a high-resolution (10 m) for the Contiguous United States (CONUS).

Distributed cyberinfrastructures (CI) pose opportunities and challenges for the execution of scientific workflows, especially in the context of Earth science applications. They provide heterogeneous resources that can meet the needs of the applications that are part of the scientific workflows and provide the necessary performance and scalability to achieve scientific goals. However, the challenge with distributed CI is that it is difficult to find the right resources for the applications and to orchestrate the workflow execution from resource provisioning to job execution to delivering the final results. In some cases, poor choice of resources may result in slow execution or outright failure. In this paper, we present Advanced Cyberinfrastructure Coordination Ecosystem: Services & Support (ACCESS) Pegasus, a CI solution built as part of the U.S. National Science Foundation ACCESS program that provides automated execution of scientific applications. We demonstrate Pegasus's capabilities with SOil MOisture SPatial Inference Engine (SOMOSPIE), an earth science multi-component application for fine-grained soil moisture predictions. We identify a roadmap to migrate applications such as SOMOSPIE on ACCESS resources with the support of ACCESS Pegasus, outlining both strengths and weaknesses of this approach.