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The use of Bayesian statistics to model both general (multifamily) and specific (single-target) kinase inhibitors is investigated. The approach demonstrates an alternative to current computational methods applied to heterogeneous structure/activity data sets. This approach operates rapidly and is readily modifiable as required. A generalized model generated(More)
Huge salt formations, trapping large untapped oil and gas reservoirs, lie in the deepwater region of the Gulf of Mexico. Drilling in this region is high-risk and drilling failures have led to well abandonments, with each costing tens of millions of dollars. Salt tectonics plays a central role in these failures. To explore the geomechanical interactions(More)
Extreme scale scientific simulations are leading a charge to exascale computation, and data analytics runs the risk of being a bottleneck to scientific discovery. Due to power and I/O constraints, we expect <i>in situ</i> visualization and analysis will be a critical component of these workflows. Options for extreme scale data analysis are often presented(More)
Today there exist a wide variety of scientific workflow management systems, each designed to fulfill the needs of a certain scientific community. Unfortunately, once a workflow application has been designed in one particular system it becomes very hard to share it with users working with different systems. Portability of workflows and interoperability(More)
An important challenge encountered during post-processing of finite element analyses is the visualizing of three-dimensional fields of real-valued second-order tensors. Namely, as finite element meshes become more complex and detailed, evaluation and presentation of the principal stresses becomes correspondingly problematic. In this paper, we describe(More)
Exascale supercomputing will embody many revolutionary changes in the hardware and software of high-performance computing. For example, projected limitations in power and I/O-system performance will fundamentally change visualization and analysis workflows. A traditional post-processing workflow involves storing simulation results to disk and later(More)
In this paper, we leverage the previous work on the SHIWA bundling format and expand on this specification in order to facilitate workflow execution within a multi-workflow environment. We introduce a scalable and robust execution pool environment that supports workflows consisting of sub-workflows built upon a multitude of different workflow engines and(More)
Scientific workflow systems support different workflow representations, operational modes and configurations. However, independent of the system used, end users need to track the status of their workflows in real time, be notified of execution anomalies and failures automatically, perform troubleshooting and automate the analysis of the workflow to help(More)
Scientific workflow systems support various workflow representations, operational modes, and configurations. Regardless of the system used, end users have common needs: to track the status of their workflows in real time, be notified of execution anomalies and failures automatically, perform troubleshooting, and automate the analysis of the workflow(More)