David Koop

Provenance for Computational Tasks: A Survey

The problem of systematically capturing and managing provenance for computational tasks has recently received significant attention because of its relevance to a wide range of domains and applications. The authors give an overview of important concepts related to provenance management, so that potential users can make informed decisions when selecting or designing a provenance solution.

The ALPS project release 2.0: open source software for strongly correlated systems

We present release 2.0 of the ALPS (Algorithms and Libraries for Physics Simulations) project, an open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models such as quantum magnets, lattice bosons, and strongly correlated fermion systems. The code development is centered on common XML and HDF5 data formats, libraries to simplify and speed up code development, common evaluation and plotting tools, and simulation programs. The programs enable non-experts to start carrying out serial or parallel numerical simulations by providing basic implementations of the important algorithms for quantum lattice models: classical and quantum Monte Carlo (QMC) using non-local updates, extended ensemble simulations, exact and full diagonalization (ED), the density matrix renormalization group (DMRG) both in a static version and a dynamic time-evolving block decimation (TEBD) code, and quantum Monte Carlo solvers for dynamical mean field theory (DMFT). The ALPS libraries provide a powerful framework for programmers to develop their own applications, which, for instance, greatly simplify the steps of porting a serial code onto a parallel, distributed memory machine. Major changes in release 2.0 include the use of HDF5 for binary data, evaluation tools in Python, support for the Windows operating system, the use of CMake as build system and binary installation packages for Mac OS X and Windows, and integration with the VisTrails workflow provenance tool. The software is available from our web server at http://alps.comp-phys.org/.

Querying and Creating Visualizations by Analogy

While there have been advances in visualization systems, particularly in multi-view visualizations and visual exploration, the process of building visualizations remains a major bottleneck in data exploration. We show that provenance metadata collected during the creation of pipelines can be reused to suggest similar content in related visualizations and guide semi-automated changes. We introduce the idea of query-by-example in the context of an ensemble of visualizations, and the use of analogies as first-class operations in a system to guide scalable interactions. We describe an implementation of these techniques in VisTrails, a publicly-available, open-source system.

Querying and re-using workflows with VsTrails

We show how work flow systems can be augmented to leverage provenance information to enhance usability. In particular, we will demonstrate new mechanisms and intuitive user interfaces designed to allow users to query work flows by example and to refine work flows by analogies. These techniques are implemented in VisTrails, an open-source provenance-enabled scientific work flow system that can be combined with a wide range of tools, libraries, and visualization systems. We will show di erent scenarios where these techniques can be used to simplify the notoriously hard tasks of creating and refining work flows.

VisComplete: Automating Suggestions for Visualization Pipelines

Building visualization and analysis pipelines is a large hurdle in the adoption of visualization and workflow systems by domain scientists. In this paper, we propose techniques to help users construct pipelines by consensus-automatically suggesting completions based on a database of previously created pipelines. In particular, we compute correspondences between existing pipeline subgraphs from the database, and use these to predict sets of likely pipeline additions to a given partial pipeline. By presenting these predictions in a carefully designed interface, users can create visualizations and other data products more efficiently because they can augment their normal work patterns with the suggested completions. We present an implementation of our technique in a publicly-available, open-source scientific workflow system and demonstrate efficiency gains in real-world situations.

noWorkflow: Capturing and Analyzing Provenance of Scripts

We propose noWorkflow, a tool that transparently captures provenance of scripts and enables reproducibility. Unlike existing approaches, noWorkflow is non-intrusive and does not require users to change the way they work --- users need not wrap their experiments in scientific workflow systems, install version control systems, or instrument their scripts. The tool leverages Software Engineering techniques, such as abstract syntax tree analysis, reflection, and profiling, to collect different types of provenance, including detailed information about the underlying libraries. We describe how noWorkflow captures multiple kinds of provenance and the different classes of analyses it supports: graph-based visualization; differencing over provenance trails; and inference queries.

A Provenance-Based Infrastructure to Support the Life Cycle of Executable Papers

As publishers establish a greater online presence as well as infrastructure to support the distribution of more varied information, the idea of an executable paper that enables greater interaction has developed. An executable paper provides more information for computational experiments and results than the text, tables, and figures of standard papers. Executable papers can bundle computational content that allow readers and reviewers to interact, validate, and explore experiments. By including such content, authors facilitate future discoveries by lowering the barrier to reproducing and extending results. We present an infrastructure for creating, disseminating, and maintaining executable papers. Our approach is rooted in provenance, the documentation of exactly how data, experiments, and results were generated. We seek to improve the experience for everyone involved in the life cycle of an executable paper. The automated capture of provenance information allows authors to easily integrate and update results into papers as they write, and also helps reviewers better evaluate approaches by enabling them to explore experimental results by varying parameters or data. With a provenance-based system, readers are able to examine exactly how a result was developed to better understand and extend published findings.

Bridging workflow and data provenance using strong links

As scientists continue to migrate their work to computational methods, it is important to track not only the steps involved in the computation but also the data consumed and produced. While this provenance information can be captured, in existing approaches, it often contains only weak references between data and provenance. When data files or provenance are moved or modified, it can be difficult to find the data associated with the provenance or to find the provenance associated with the data. We propose a persistent storage mechanism that manages input, intermediate, and output data files, strengthening the links between provenance and data. This mechanism provides better support for reproducibility because it ensures the data referenced in provenance information can be readily located. Another important benefit of such management is that it allows caching of intermediate data which can then be shared with other users. We present an implemented infrastructure for managing data in a provenance-aware manner and demonstrate its application in scientific projects.

Repeatability and workability evaluation of SIGMOD 2011

SIGMOD has offered, since 2008, to verify the experiments published in the papers accepted at the conference. This year, we have been in charge of reproducing the experiments provided by the authors (repeatability), and exploring changes to experiment parameters (workability). In this paper, we assess the SIGMOD repeatability process in terms of participation, review process and results. While the participation is stable in terms of number of submissions, we find this year a sharp contrast between the high participation from Asian authors and the low participation from American authors. We also find that most experiments are distributed as Linux packages accompanied by instructions on how to setup and run the experiments. We are still far from the vision of executable papers.

Ultrascale Visualization of Climate Data

Collaboration across research, government, academic, and private sectors is integrating more than 70 scientific computing libraries and applications through a tailorable provenance framework, empowering scientists to exchange and examine data in novel ways.