BioWorkbench: A High-Performance Framework for Managing and Analyzing Bioinformatics Experiments

Advances in sequencing techniques have led to exponential growth in biological data, demanding the development of large-scale bioinformatics experiments. Because these experiments are computation- and data-intensive, they require high-performance computing (HPC) techniques and can benefit from specialized technologies such as Scientific Workflow Management Systems (SWfMS) and databases. In this work, we present BioWorkbench, a framework for managing and analyzing bioinformatics experiments. This framework automatically collects provenance data, including both performance data from workflow execution and data from the scientific domain of the workflow application. Provenance data can be analyzed through a web application that abstracts a set of queries to the provenance database, simplifying access to provenance information. We evaluate BioWorkbench using three case studies: SwiftPhylo, a phylogenetic tree assembly workflow; SwiftGECKO, a comparative genomics workflow; and RASflow, a RASopathy analysis workflow. We analyze each workflow from both computational and scientific domain perspectives, by using queries to a provenance and annotation database. Some of these queries are available as a pre-built feature of the BioWorkbench web application. Through the provenance data, we show that the framework is scalable and achieves high-performance, reducing up to 98% of the case studies execution time. We also show how the application of machine learning techniques can enrich the analysis process

The lifecycle of provenance metadata and its associated challenges and opportunities

This chapter outlines some of the challenges and opportunities associated with adopting provenance principles and standards in a variety of disciplines, including data publication and reuse, and information sciences

Neuroimaging study designs, computational analyses and data provenance using the LONI pipeline.

Modern computational neuroscience employs diverse software tools and multidisciplinary expertise to analyze heterogeneous brain data. The classical problems of gathering meaningful data, fitting specific models, and discovering appropriate analysis and visualization tools give way to a new class of computational challenges--management of large and incongruous data, integration and interoperability of computational resources, and data provenance. We designed, implemented and validated a new paradigm for addressing these challenges in the neuroimaging field. Our solution is based on the LONI Pipeline environment [3], [4], a graphical workflow environment for constructing and executing complex data processing protocols. We developed study-design, database and visual language programming functionalities within the LONI Pipeline that enable the construction of complete, elaborate and robust graphical workflows for analyzing neuroimaging and other data. These workflows facilitate open sharing and communication of data and metadata, concrete processing protocols, result validation, and study replication among different investigators and research groups. The LONI Pipeline features include distributed grid-enabled infrastructure, virtualized execution environment, efficient integration, data provenance, validation and distribution of new computational tools, automated data format conversion, and an intuitive graphical user interface. We demonstrate the new LONI Pipeline features using large scale neuroimaging studies based on data from the International Consortium for Brain Mapping [5] and the Alzheimer's Disease Neuroimaging Initiative [6]. User guides, forums, instructions and downloads of the LONI Pipeline environment are available at http://pipeline.loni.ucla.edu

DataHub: Collaborative Data Science & Dataset Version Management at Scale

Relational databases have limited support for data collaboration, where teams collaboratively curate and analyze large datasets. Inspired by software version control systems like git, we propose (a) a dataset version control system, giving users the ability to create, branch, merge, difference and search large, divergent collections of datasets, and (b) a platform, DataHub, that gives users the ability to perform collaborative data analysis building on this version control system. We outline the challenges in providing dataset version control at scale.Comment: 7 page

Vamsa: Automated Provenance Tracking in Data Science Scripts

There has recently been a lot of ongoing research in the areas of fairness, bias and explainability of machine learning (ML) models due to the self-evident or regulatory requirements of various ML applications. We make the following observation: All of these approaches require a robust understanding of the relationship between ML models and the data used to train them. In this work, we introduce the ML provenance tracking problem: the fundamental idea is to automatically track which columns in a dataset have been used to derive the features/labels of an ML model. We discuss the challenges in capturing such information in the context of Python, the most common language used by data scientists. We then present Vamsa, a modular system that extracts provenance from Python scripts without requiring any changes to the users' code. Using 26K real data science scripts, we verify the effectiveness of Vamsa in terms of coverage, and performance. We also evaluate Vamsa's accuracy on a smaller subset of manually labeled data. Our analysis shows that Vamsa's precision and recall range from 90.4% to 99.1% and its latency is in the order of milliseconds for average size scripts. Drawing from our experience in deploying ML models in production, we also present an example in which Vamsa helps automatically identify models that are affected by data corruption issues

PANDAcap: A framework for streamlining collection of full-system traces

Full-system, deterministic record and replay has proven to be an invaluable tool for reverse engineering and systems analysis. However, acquiring a full-system recording typically involves signifcant planning and manual effort. This represents a distraction from the actual goal of recording a trace, i.e. analyzing it. We present PANDAcap, a framework based on PANDA full-system record and replay tool. PANDAcap combines off-the-shelf and custom-built components in order to streamline the process of recording PANDA traces. More importantly, in addition to making the setup of one-off experiments easier, PANDAcap also caters to the streamlining of systematic repeatable experiments in order to create PANDA trace datasets. As a demonstration, we have used PANDAcap to deploy an ssh honeypot aiming to study the actions of brute-force ssh attacks