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This article provides a brief overview of 18 projects funded in Track D—Data and Model Sharing to Enable AI Innovation—of the 2020 Cohort of the National Science Foundation's (NSF) Convergence Accelerator (CA) program. The NSF CA is focused on transitioning research to practice for societal impact. The projects described here were funded for one year in phase I of the program, beginning September 2020. Their focus is on delivering tools, technologies, and techniques to assist in sharing data as well as data-driven models to enable AI innovation. A broad range of domain areas is covered by the funded efforts, spanning across healthcare and medicine, to climate change and disaster, and civil/built infrastructure. The projects are addressing sharing of open as well as sensitive/private data. In September 2021, six of the eighteen projects described here were selected for phase II of the program, as noted in this article.

With the drive toward high throughput molecular dynamics (MD) simulations involving ever-greater numbers of simulation replicates run for longer, biologically relevant timescales (microseconds), the need for improved computational methods that facilitate fully automated MD workflows gains more importance. Here we report the development of an automated workflow tool to perform AMBER GPU MD simulations. Our workflow tool capitalizes on the capabilities of the Kepler platform to deliver a flexible, intuitive, and user-friendly environment and the AMBER GPU code for a robust and high-performance simulation engine. Additionally, the workflow tool reduces user input time by automating repetitive processes and facilitates access to GPU clusters, whose high-performance processing power makes simulations of large numerical scale possible. The presented workflow tool facilitates the management and deployment of large sets of MD simulations on heterogeneous computing resources. The workflow tool also performs systematic analysis on the simulation outputs and enhances simulation reproducibility, execution scalability, and MD method development including benchmarking and validation.

The first Provenance Challenge was set up in order to provide a forum for the community to 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 summarize the participants' contributions. Copyright © 2007 John Wiley & Sons, Ltd.

Scientific workflows often benefit from or even require advanced modeling constructs, e.g. nesting of subworkflows, cycles for executing loops, data‐dependent routing, and pipelined execution. In such settings, an often overlooked aspect of provenance takes center stage: a suitable model of provenance (MoP) for scientific workflows should be based upon the underlying model of computation (MoC) used for executing the workflows. We can derive an adequate MoP from a MoC (such as Kahn's process networks) by taking into account the assumptions that a MoC entails, and by recording the observables which it affords. In this way, a MoP captures or at least better approximates ‘real’ data dependencies for workflows with advanced modeling constructs. As a specific instance, we elaborate on the Read–Write–ReSet model, a simple and flexible MoP suitable for a number of different MoCs. Copyright © 2007 John Wiley & Sons, Ltd.

Many scientific disciplines are now data and information driven, and new scientific knowledge is often gained by scientists putting together data analysis and knowledge discovery ‘pipelines’. A related trend is that more and more scientific communities realize the benefits of sharing their data and computational services, and are thus contributing to a distributed data and computational community infrastructure (a.k.a. ‘the Grid’). However, this infrastructure is only a means to an end and ideally scientists should not be too concerned with its existence. The goal is for scientists to focus on development and use of what we call scientific workflows. These are networks of analytical steps that may involve, e.g., database access and querying steps, data analysis and mining steps, and many other steps including computationally intensive jobs on high‐performance cluster computers. In this paper we describe characteristics of and requirements for scientific workflows as identified in a number of our application projects. We then elaborate on Kepler, a particular scientific workflow system, currently under development across a number of scientific data management projects. We describe some key features of Kepler and its underlying Ptolemy II system, planned extensions, and areas of future research. Kepler is a community‐driven, open source project, and we always welcome related projects and new contributors to join. Copyright © 2005 John Wiley & Sons, Ltd.