2nd Texas A&M Big Data Workshop Development of “Big Data” Scientific Workflow Management Tools for the Materials Genome Initiative: “Materials Galaxy” Rodolfo Aramayo Department of Biology College of Sciences

Dr. Rodolfo Aramayo Ricardo Perez Department of Biology Dr. Raymundo Arroyave Dr. Ibrahim Karaman Daniel Sauceda Dr. Anjana Talapatra Nayan chaudhary Ramaranjan Ruj Vinay Akula Department of Materials Science and Engineering Dr. Ricardo Gutierrez-Osuna Department of Computer Science and Engineering

The Problem… When data is generated faster than it can be processed we have an "information crisis” This crisis is not only associated with the lack of hardware/software infrastructure to transform data into knowledge but also with two major informatics-related needs: –I. Accessibility: It is not uncommon to find scientists unable to process information due to their lack of programming and/or informatics expertise –II. Reproducibility: Lack of robust frameworks to ensure reproducibility has been identified as a major issue in the scientific enterprise Reproducibility in INFORMATICS is a major challenge as the generation of knowledge out of data involves highly complex analysis workflows

The Problem = Opportunity This “Problem” will hit Materials Sciences hard, since this field is undergoing a major transformation into being “Big- Data” centric –This is particularly true since the launch of the Materials Genome Initiative (MGI) in 2011 –The Materials data infrastructure is undergoing active development –Materials Sciences is expected to ramp-up from 0% to 100% Big- Data in few years This is a tremendous opportunity for us to become leaders in this emerging field

Our Objective… To establish TAMU as a leading center for Materials and Materials Informatics How are we going to do that? –By developing a series of computational tools designed to collect, store and analyze "Big Data" from diverse sources –By adapting and porting Informatic Tools from other, more developed areas into Materials Sciences We propose to start adapting “Galaxy”, a complex web-based system originally developed for Genomics applications for Materials Informatics

What Is Galaxy? (Definition) Galaxy is an open source, web-based platform for accessible, reproducible, and transparent computational biomedical researchGalaxy –Accessible: Users without programming experience can easily specify parameters and run tools and workflows –Reproducible: Galaxy captures information so that any user can repeat and understand a complete computational analysis –Transparent: Users share and publish analyses via the web and create Pages, interactive, web-based documents that describe a complete analysis Source: Galaxy Wiki:

Galaxy’s Internals

Galaxy’s Interface

Hillman-jackson et al Using Galaxy to Perform Large-Scale Interactive Data Analyses

Galaxy’s Internals

Hillman-jackson et al Using Galaxy to Perform Large-Scale Interactive Data Analyses

Galaxy’s Internals

Hillman-jackson et al Using Galaxy to Perform Large-Scale Interactive Data Analyses

Galaxy Interface Hillman-jackson et al Using Galaxy to Perform Large-Scale Interactive Data Analyses

Galaxy’s Internals

Blankenberg et al Making whole genome multiple alignments usable for biologists

Galaxy Runs on “Ada” (“Reveille”)