Sgci nsf-2-22-17

Award Number ACI-1547611

Nancy Wilkins-Diehr, San Diego Supercomputer Center, UCSDKatherine Lawrence, University of Michigan School of Information

How the S2I2-funded Science Gateways Community Institute supports scientific discovery and your directorate’s research

What is a science gateway?

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science gateway /sī′ əәns gāt′ wā′/ n. 1. an online community space for science and engineering research and education.

2. a Web-based resource for accessing data, software, computing services, and equipment specific to the needs of a science or engineering discipline.

Gateways serve many purposes• Analysis capabilities using up-to-date software optimized for supercomputers (Neuroscience gateway, SEAgrid, CIPRES)

• Access to instruments and analysis of instrument data (Ultrascan, Slooh)• Access to sensor data (OOI, NEON)• Opportunities for citizen scientists willing to help (Foldit) • A tool to conduct more advanced inquiries, including synthesis from multiple sources

• A pathway for educators and students to use advanced cyberinfrastructure tools, regardless of institutional affiliation

Most importantly, gateways allow researchers to “stand on the shoulders of others” and concentrate on the complexity of their own work.

We will go quickly through some examples.

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Cyberinfrastructure for Phylogenetic Research (CIPRES)PI Mark Miller, SDSC, www.phylo.org

• 210 US research universities• From top-tier research institutions to non-PhD granting colleges

• 3 K-12 school systems• 43 non-governmental organizations

• Museums including the Smithsonian Institution, the American Museum of Natural History, and the Field Museum

• Botanical gardens, (e.g. Chicago, Rancho Santa Ana, and New York)

• Institutes (e.g. JCVI and Broad)

• 10 US governmental agencies• Including NIH, USDA, NOAA, US Forest Service

• Curriculum delivery (76)• 2000+ publications since 2010

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CIPRES’ reach is deep and wideNature, Feb 2016

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Massachusetts State Science Fair, July 2012

I-TASSER gateway leads to rapid influx of XSEDE users in Q4 2016PI Yang Zhang, U Michigan

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I-TASSER “broke” my XSEDE user figure :-)— David Hart, NCAR

Headline News:SDSC’s ‘Comet’ Supercomputer Surpasses ‘10,000 Users’ Milestone

• Powerful simulators and data analysis tools widely used by neuroscientists• > 4.5 million core hours on XSEDE supercomputers to > 300 neuroscientists since 2013

• Strong contributor to BRAIN initiative

• Catalyzes and democratizes computational neuroscience research• Leading neuroscientists and researchers plus students from underrepresented minority institutions

• Tutorials at Society for Neuroscience annual meetings

• Next phase of NSG recently funded by NSF and UK Biotechnology and Biological Sciences Research Council (BBSRC) Simulation run on the NSG for a 55,000

mouse cell column using 30 nodes (720 cores) for 25 hours.Research and Image credit Mitelut, Gratiy, Spacek, Anastassiou and the Allen Institute for Brain Science

Courtesy: Amit Majumdar

Awards: US NSF 1146949, 1146830, 1458840, 1458495;; UK BBSRC BB/N005236/1

Neuroscience Gateway (NSG)

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Amit Majumdar, Subha Sivagnanam, Maryann Martone, Kenneth Yoshimoto, UCSDTed Carnevale, Yale University Angus Silver, Padraig Gleeson, University College Londonwww.ngsportal.org

Some NSF programs even specify the use of gateways.This is the right direction to go! Gateways are cost-effective infrastructure.

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SEAGrid: 10 Years in ServicePI Sudhakar Pamidighantam, IU• Over 5M XSEDE CPU hours used in 2016

• 40 Publications since 2015 • 689 Registered Users, ~100 Active

• Web and desktop clients for pre-and post-processing

• Dynamic information services• RSS, HPC load, queue prediction

• Workflow support• Checkpoint/restart, HTC, coupled applications

• Community account and individual use• XSEDE, IU systems, Blue Waters, Raven (Cardiff University)

• Consulting – add requested capabilities, data archive

• Nek5000

• Gamess

• Molcas

• Gaussian

• CP2K

• Amber

• Quantum Espresso

• NWChem

• Charmm

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• Lammps

• DFTB+

• Tinker

• DDScat

• Abaqus

• Abinit

• PSI4

• PolyUMod

Gateway to instruments: UltrascanAnalytical Ultracentrifugation Data Analysis• Ultracentrifugation used for characterization of macromolecules in the solution phase

• New multi-wavelength instruments producing 100’s of times more data• Unprecedented accuracy• Enables new discoveries

• High-resolution analysis requires supercomputers• Characterize increasingly complex mixtures and interactions between molecules

Courtesy: Borries Demeler 10

PI Borries Demeler, UT Health Sciences Center San Antonio, uslims.uthscsa.edu

The UltraScan science gateway enables experimental scientists to analyze data on supercomputers.

Desktop analysis tools are integrated with the Web portal.

Launch analysis and monitor through a browser

UltraScan uses Apache Airavata for managing analyses on HPCs worldwide.

11Courtesy: Borries Demeler

Gateways to instruments: SloohMembers control telescopes and share images

• Over 30 observatories around the world

• 4M photos taken since 2003• Increases public support for

investment in these facilities• People gather virtually around

live telescopes to see space for themselves and share perspectives

• “In seconds my computer screen was transformed into a live telescopic view”

• Citizen scientists and professional astronomers in 70 countries

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Gateways to sensor data:Data portals of NEON and OOI

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Citizen Science: FolditCrowd sourcing protein folding

• Collaboration between U. of Washington Center for Game Science and UW Dept. of Biochemistry

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Source: Huffington Post

Despite many successes, we observed challenges in developing and sustaining gateways• Two NSF awards allowed us to study the problem and solutions • 2009 EAGER• 2012 S2I2 conceptualization-phase grant

• In 2014, we sent a survey to 29,000 NSF PIs and academic CIOs and CTOs

• Nearly 5,000 responded

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Responses came from across domains

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2%

9%

10%

14%

16%

16%

16%

22%

30%

0% 10% 20% 30% 40%

Arts and Humanities

Professional Disciplines

Social Sciences

Environmental Sciences

Engineering

Computer and Information Sciences

No Response

Life Sciences

Physical and Mathematical Sciences

Primary areas of current domain expertise. Respondents could select all that apply;; 84% (4,141 of 4,957) responded, generating 6,689 total responses (mean=1.6 domains per respondent).

Specialized Resources PercentData collections 75%Data analysis tools, including visualization and mining 72%Computational tools 72%Tools for rapidly publishing and/or finding articles and data specific to my domain 69%

Educational tools 67%

Platforms for fostering group or community collaboration 63%

Simplified interfaces that eliminate the need to learn coding 62%

Citizen science and other public engagement resources 47%Workflows that automate or capture tasks or processes 42%Scientific instruments, such as telescopes, microscopes, or sensors 39%

88% say Web-based applications important to their work

n=4,004, or 88% of 4,538 researcher/educators. Percentage indicates these resources are “somewhat” or “very” important to their work.

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57% played some role in creating gatewaysUsed for a variety of purposes

n of application types=7,805, by 2,756 creators (out of 2,819);; mean=2.8 application types per application creator

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Why is it difficult to build a science gateway?• Building a gateway takes many types of expertise

• But projects cannot always locate or afford to hire these specialists• Finding the right people for short-term work is also difficult

• Need for a variety of team members, like a start-up company!

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34% 36%

20%17%

31%26%

42%

16%

30%

18%

45% 44%

14% 15%

0%

5%

10%

15%

20%

25%

30%

35%

40%

45%

50%

UsabilityConsultant

GraphicDesigner

CommunityLiaison/Evangelist

ProjectManager

ProfessionalSoftwareDeveloper

SecurityExpert

QualityAssuranceand TestingExpert

Wished we had thisYes, we had this

Access to specialized services can help

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Proposed Service % Interest

Evaluation, impact analysis, website analytics 72%

Adapting technologies 67%

Web/visual/graphic design 67%

Choosing technologies 66%

Usability Services 66%

Developing open-source software 64%

Support for education 64%

Keeping your project running 62%

Legal perspectives 61%

Managing data 60%

Cybersecurity consultation 57%

Website construction 57%

Software engineering process consultation 53%

Source code review and/or audit 51%

High band-width networks 45%

Scientific instruments or data streams 44%

Management aspects of a project 38%

• Many topics well-suited for short-term consulting

Demonstrated need results in funding SGCI established Aug 2016

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Science Gateways Community InstituteDesigned to help the community build gateways more effectively

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Diverse expertise on demand

Longer-term, hands-on support

Student opportunities &

educator resources

Sharing experiences & knowledge as a community

Software & visibility for gateways

Our Process

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Workforce Development

ExtendedDeveloperSupport

Incubator

Community Engagement & Exchange

ScientificSoftware

Collaborative

What do you want to do?

BUILD

SHARE

LEARN

GROW

EDUCATE

How can you give back?

IncubatorExpertise for the gateway lifecycle

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Need specialized expertise on a part-term basis?Want to learn gateway-building, from start to finish?

Project ManagementSustainability Planning• Nancy Maron, creator of the ITHAKA S+R course

on Sustaining Digital ResourcesBusiness & Strategic Planning• The Purdue Foundry, national award-

winning entrepreneurship programSecurity• Center for Trustworthy Scientific

CyberinfrastructureImpact Measurement & Evaluation• Ann Zimmerman ConsultingCommunity Engagement

Development Tools & Processes Technology Planning, Open-Source Licensing &

Selection• Indiana University Science Gateways Research

Center, initiators of Apache AiravataGraphic & User-Interface DesignUsability• University of Michigan & Purdue University User

Experience ProgramsCreating Institutional Resources• Notre Dame’s Center for Research Computing• HUBzero® group at Purdue

Incubator

Incubator current activities• Bootcamp 1

• Applications due 2/22/2017• April 24–28, 2017• Purdue Research Park, Indianapolis• Accepting up to 10 projects to participate as a cohort• http://sciencegateways.org/upcoming-events/science-gateways-bootcamp/

• Consulting Engagement Requests• http://sciencegateways.org/request-services

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Incubator

Need to build your gateway beyond your team’s capacity?

How We Benefit Our Clients• Help adapt to new resources, technologies, and users• Share our deep understanding of community

needs• Capture and document our support of client’s

gateway• Co-author papers or present posters• Strengthen team’s software-engineering practices• Give hands-on opportunities to students

Extended Developer SupportEnhancing gateways through technical help from experienced gateway developers

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Flexibility• Technology agnostic• Gateways using all types of CI• Services available for 3 to 12 months• “Burst” support for smaller issues• Well-defined engagements with work plans

Request EDS services: sciencegateways.org/request-services

ExtendedDeveloperSupport

EDS current projectsConsultation Description Discipline Gateway Type/ ContentChemCompute Helping scale up a chemistry

education gateway.Chemistry Education

COSMIC^2 Helping extend the SDSCWorkbench framework to support large Cryo-EM data sets.

Cellular & Molecular Medicine

Data Analysis

CitSci.org Working with gateway team to improve efficiency of diverse queries required by broad range of citizen science user communities.

Computer Science/Multiple Disciplines

Platform for Creating Citizen Science Projects

USD Cybergateway

Developing a campus cluster-centric gateway with University of South Dakota.

Computer Science Science Gateway Platform as a Service (SciGaP)

QUBES Web interface and user experience design for quantitative biology education.

Quantitative Biology Education

Aquavit Using modeling and sharing for water management.

Freshwater Systems Collaboration Portal

ENIGMA Metadata management and sharing for bipolar disorder experiments.

Neuroscience, Clinical Psychiatry, and Genetics

Data sharing

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Want to find software solutions?Have software to share?

Scientific Software CollaborativeLeveraging & promoting existing investments in gateway technologies

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ScientificSoftware

Collaborative

Extend Your Audience• List your gateway or components• Offer your technology• Support gateways as SGCI Affiliate

End-to-End Solutions• Browse existing gateways

• Identify their technologies• Use for your research or

teaching• Identify platforms or components and

use what you need• Assemble & test in our “sandbox”

Sign up for our newsletter to be notified: sciencegateways.org/connect-with-us

How do you find a gateway?A marketplace that will interact with other marketplaces to encourage reuse

ScientificSoftware

Collaborative

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ScientificSoftware

Collaborative

Gateway and software listingAffiliates program for scalable support

Eager to share what you know or have created?Wish you could learn from others’ experience?Want to grow gateway-building expertise at your institution?Want to promote research and international exchange?

Community Engagement & Exchange Connecting the community through interaction & professional development

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Ways to Connect• Learn to create your own campus-based

gateway development group• Share what you know through a guest blog,

webinar, case study, or conference

• Become a partner or affiliate• Submit your research to our joint special issues

with international workshops• Offer us your feedback, input, or requests

Community Engagement & Exchange activitiesVolunteer!• Contribute to a guest blog• Present at a webinar• Be featured in a case studyRequest a campus-based gateway development group presentationContact [email protected]

Participate in annual conference• Gateways 2017: October 23–25, Ann Arbor, Michigan• Joint special issue journal with int’l

colleagues

• Submit tutorials, presentations, posters in June

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Want to become a gateway builder?Could you use gateways in your teaching or research?Interested in supporting career tracks for gateway developers?

Workforce DevelopmentNurturing the next generation of science gateways users and developers

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Young Professionals Network

• SPOTLIGHT featuring young professionals• Young Professional of the Year Award

includes honorarium• Networking opportunities through virtual

seminars• Support for professional editing for your

technical publications• Volunteer to be a mentor

Summer Programs & Internships• Graduate & undergraduate students• Domain-focused & gateway-development

topics• Work on real gateway projects• Stipend and housing/transportation support

Workforce Development current activities• Young Professionals Network• http://sciencegateways.org/yp

• Summer programs and internships (including financial support)• Applications due 3/17/2017, see http://sciencegateways.org/yp-summer-programs

• Conference tutorials — Look for us at NOBBChE and ADMI

• Travel support to annual Gateways conference

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How to engage

• Request a Letter of Collaboration to leverage existing SGCI offerings• 23 written to date

• Become a Partner or Affiliate to provide complementary expertise and cross-promotion• Write SGCI experts into proposals for dedicated, continuing expertise

Email [email protected] to discuss

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Thank you!

• Remember to connect with us• Mailing list for news and updates: http://sciencegateways.org/connect-with-us/

• Ready to request our services? http://sciencegateways.org/request-services

• Have a question? [email protected]

• @sciencegateways on Twitter

• http://sciencegateways.org/linkedin

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