This talk, presented at a computational chemistry institute conceptualization project (https://sites.google.com/site/s2i2biomolecular/), discusses a view Scientific Software Innovation Institutes, as part of NSF's Software Infrastructure for Sustained Innovation (SI2) program

1. Scientific Software Innovation
Institutes (S2I2s) as part of
NSF’s SI2 program
Daniel S. Katz
Program Director, Division of
Advanced Cyberinfrastructure

2. Cyberinfrastructure
“Cyberinfrastructure consists of
computing systems,
data storage systems,
advanced instruments and
data repositories,
visualization environments, and
people,
all linked together by
software and
high performance networks,
to improve research productivity and
enable breakthroughs not otherwise possible.”
-- Craig Stewart

3. Cyberinfrastructure Framework for 21st Century
Science and Engineering (CIF21)
• Cross-NSF portfolio of activities to provide integrated cyber resources
that will enable new multidisciplinary research opportunities in all
science and engineering fields by leveraging ongoing investments and
using common approaches and components (http://www.nsf.gov/cif21)
• ACCI task force reports (http://www.nsf.gov/od/oci/taskforces/index.jsp)
– Campus Bridging, Cyberlearning & Workforce Development, Data
& Visualization, Grand Challenges, HPC, Software for Science &
Engineering
• Vision and Strategy Reports
– ACI - http://www.nsf.gov/publications/pub_summ.jsp?ods_key=nsf12051
– Software - http://www.nsf.gov/publications/pub_summ.jsp?ods_key=nsf12113
– Data - http://www.nsf.gov/od/oci/cif21/DataVision2012.pdf
• Implementation
– Implementation of Software Vision
http://www.nsf.gov/funding/pgm_summ.jsp?pims_id=504817

4. Software as Infrastructure
Science
Software
Computing
Infrastructure
• Software (including services) essential for
the bulk of science
- About half the papers in recent issues of
Science were software-intensive projects
- Research becoming dependent upon
advances in software
- Significant software development being
conducted across NSF: NEON, OOI,
NEES, NCN, iPlant, etc
• Wide range of software types: system, applications, modeling,
gateways, analysis, algorithms, middleware, libraries
• Software is not a one-time effort, it must be sustained
• Development, production, and maintenance are people intensive
• Software life-times are long vs hardware
• Software has under-appreciated value
For software to be sustainable,
it must become infrastructure

5. Software Vision
NSF will take a leadership role in providing
software as enabling infrastructure for
science and engineering research and
education, and in promoting software as a
principal component of its comprehensive
CIF21 vision
• ...
• Reducing the complexity of software will be a
unifying theme across the CIF21 vision,
advancing both the use and development of
new software and promoting the ubiquitous
integration of scientific software across all
disciplines, in education, and in industry
– A Vision and Strategy for Software for Science,
Engineering, and Education – NSF 12-113

6. Create and maintain a
software ecosystem
providing new
capabilities that
advance and accelerate
scientific inquiry at
unprecedented
complexity and scale
Support the
foundational
research necessary
to continue to
efficiently advance
scientific software
Enable transformative,
interdisciplinary,
collaborative, science
and engineering
research and
education through the
use of advanced
software and services
Transform practice through new
policies for software addressing
challenges of academic culture, open
dissemination and use, reproducibility
and trust, curation, sustainability,
governance, citation, stewardship, and
attribution of software authorship
Develop a next generation diverse
workforce of scientists and
engineers equipped with essential
skills to use and develop software,
with software and services used in
both the research and education
process
Infrastructure Role & Lifecycle

7. See http://bit.ly/sw-ci for current projects
5 rounds of funding,
65 SSEs
4 rounds of funding,
35 SSIs
2 rounds of funding,
14 S2I2
conceptualizations
NSF Software Infrastructure Projects
SSE & SSI – NSF 14-520: Cross-NSF, all Directorates participating
Next SSEs due Feb 2015; Next SSIs due June 2015

8. SI2 Software Activities
• Elements (SSE) & Frameworks (SSI)
– Past general solicitations, with most of NSF (BIO, CISE, EHR,
ENG, MPS, SBE): NSF 10-551 (2011), NSF 11-539 (2012)
• About 65 SSE and 31 SSI projects (24 SSE in FY14)
– Focused solicitation, with MPS/CHE and EPSRC: US/UK
collaborations in computational chemistry, NSF 12-576 (2012)
• 4 SSI projects
– Recent solicitation (NSF 14-520), continues in future years
• Institutes (S2I2)
– Solicitation for conceptualization awards, NSF 11-589 & 13-511
• 14 projects (co-funded with BIO, CISE, ENG, MPS)
– Full institute “solicitation” planned in FY15
• See http://bit.ly/sw-ci for current projects

9. Create and maintain a
software ecosystem
providing new
capabilities that
advance and accelerate
scientific inquiry at
unprecedented
complexity and scale
Support the
foundational
research necessary
to continue to
efficiently advance
scientific software
Enable transformative,
interdisciplinary,
collaborative, science
and engineering
research and
education through the
use of advanced
software and services
Transform practice through new
policies for software, addressing
challenges of academic culture, open
dissemination and use, reproducibility
and trust, curation, sustainability,
governance, citation, stewardship, and
attribution of software authorship
Develop a next generation diverse
workforce of scientists and
engineers equipped with essential
skills to use and develop software,
with software and services used in
both the research and education
process
Infrastructure Role & Lifecycle

10. ACI Software Cluster Programs
• In these programs, ACI works with other NSF
units to support projects that lead to software
as an element of infrastructure
• Issue: amount of software that is
infrastructure grows over time, and grows
faster than NSF funding
Q: How can NSF ensure that software as
infrastructure continues to appear, without
funding all of it?
A: Incentives
• The devil is in the details
• We are exploring this now...

11. Working Towards Sustainable Software
for Science: Practice and Experiences
(WSSSPE)
• http://wssspe.researchcomputing.org.uk
• Mailing list:
http://lists.researchcomputing.org.uk/listinfo.cgi/wssspe-
researchcomputing.org.uk
• First Workshop on Sustainable Software for Science:
Practice and Experiences (WSSSPE1), @ SC13, 17
November 2013, Denver
– 2 keynotes, 54 accepted papers
– Discussion sessions: Developing software; Policy; Communities
– Cross-cutting (emergent) topics: Defining sustainability; Career paths
– Post-workshop paper: http://arxiv.org/abs/1404.7414
• WSSSPE1.1, @ SciPy2014, Austin
• WSSSPE2, @ SC14, New Orleans
• 29 accepted papers
• Action-oriented
• Report being written

12. Moving Forward
• WSSSPE: Multiple linked social issues – Sustainability,
Incentives, Career Paths, Communities
• Computational scientists “have a responsibility to convince their
institutions, reviewers, and communities that software is
scholarship, frequently more valuable than a research article”
(Bourne)
• Hypothesis: better measurement of contributions can lead to
rewards (incentives), leading to career paths, willingness to join
communities, leading to more sustainable software
• Recent CISE/ACI & SBE/SES Dear Colleague Letter: Supporting
Scientific Discovery through Norms and Practices for Software
and Data Citation and Attribution (NSF 14-059,
http://www.nsf.gov/pubs/2014/nsf14059/nsf14059.jsp)
– There is a lack of well-developed metrics with which to assess the
impact and quality of scientific software and data
– NSF seeks to explore new norms and practices for software and data
citation and attribution, so that data producers, software and tool
developers, and data curators are credited”
• 6 EAGERs and 3 collaborative workshops to be funded
• Other ideas welcome

13. Create and maintain a
software ecosystem
providing new
capabilities that
advance and accelerate
scientific inquiry at
unprecedented
complexity and scale
Support the
foundational
research necessary
to continue to
efficiently advance
scientific software
Enable transformative,
interdisciplinary,
collaborative, science
and engineering
research and
education through the
use of advanced
software and services
Transform practice through new
policies for software addressing
challenges of academic culture, open
dissemination and use, reproducibility
and trust, curation, sustainability,
governance, citation, stewardship, and
attribution of software authorship
Develop a next generation diverse
workforce of scientists and
engineers equipped with essential
skills to use and develop software,
with software and services used in
both the research and education
process
Infrastructure Role & Lifecycle
SSEs SSIs
S2I2s
S2I2s

14. Goals for Institutes
• S2I2 awards will focus on the establishment of
long-term hubs of excellence in software
infrastructure and technologies that will serve a
research community of substantial size and
disciplinary breadth
• Two subclasses of S2I2 awards
– Conceptualization Awards, which are planning awards
aimed at organizing an interdisciplinary community and
understanding their software requirements and
challenges
– Implementation Awards, which will be made to implement
community plans for software infrastructure, such as
those developed by the conceptualization awards

15. SI2 Solicitation and Decision Process
• Cross-NSF software working group with
members from all directorates
• Determined how SI2 fits with other NSF
programs that support software
– See: Implementation of NSF Software Vision -
http://www.nsf.gov/funding/pgm_summ.jsp?pims_id=5
04817
• Discusses solicitations, determines who will
participate in each
• Discusses and participates in review process
• Work together to fund worthy proposals

16. A View inside NSF Funding
• Cross-NSF activities can be funded under a
variety of models
• SI2 to-date has been funded under:
– ACI sets aside funds
– Other units may or may not set aside funds
– When good proposals arrive, if both ACI and
interested units have sufficient funds allocated, or can
find funds from core or other programs, we fund them
– Some omnidisciplinary proposals may be solely ACI-
funded
• This is ok for small and medium proposals
• For full institute proposals, it likely will not work

17. Institute Funding
• Goal: Some institutes start in FY15
• To set aside funds for full institutes, NSF needs
expectation that good institute proposals will be
submitted, meaning:
– Strong team, strong ideas, etc.
– Very strong community recognition of need, including
acceptance that this must be funded to enable many
science awards to progress
– Program officers in discipline unit(s) and ACI agree
that the community is behind this effort
– Administrators in discipline unit(s) and ACI are
convinced directly (by community) or indirectly (by
program officers) of the need

18. Role of S2I2 PIs
• Now: Get “community” behind an institute
– Define community
– Understand what they need
– Convince them that an institute will help them
• That they need an institute
– Bring them in to your vision, or even in to the
institute (engage to the point of shared
leadership)
– Build word of mouth that gets to NSF
• End of project: write institute plan as final
report
• Later: Write a good proposal

19. Closing Thoughts
• Institute as a provider of resources and
services to enable research and software
development, including education
• The institute must fill a need; not just fill a
building
• Community must want the institute more
than the PIs want to build an institute
• A conceptualization award should be able
to be successful even if it doesn’t
immediately lead to an institute

20. Resources
• NSF Software as Infrastructure Vision:
http://www.nsf.gov/publications/pub_summ.jsp?ods_key=nsf12113
• Implementation of NSF Software Vision:
http://www.nsf.gov/funding/pgm_summ.jsp?pims_id=504817
• Software Infrastructure for Sustained Innovation (SI2) Program
– Scientific Software Elements (SSE) & Scientific Software Integration (SSI) solicitation:
http://www.nsf.gov/publications/pub_summ.jsp?ods_key=nsf14520
– 2013 PI meeting: https://sites.google.com/site/si2pimeeting/
– 2014 PI meeting: https://sites.google.com/site/si2pimeeting2014/
– Awards: http://bit.ly/sw-ci
• Working towards Sustainable Software for Science: Practice and Experiences
(WSSSPE)
– Home: http://wssspe.researchcomputing.org.uk (includes links to all slides & papers)
– 1st workshop paper: http://arxiv.org/abs/1404.7414
– 2nd workshop site: http://wssspe.researchcomputing.org.uk/wssspe2/
• NSF 14-059: “Dear Colleague Letter - Supporting Scientific Discovery through
Norms and Practices for Software and Data Citation and Attribution”
– http://www.nsf.gov/pubs/2014/nsf14059/nsf14059.jsp

21. Credits:
• SI2 Program:
– Current program officers: Daniel S. Katz, Rudolf Eigenmann, William
Y. B. Chang, John C. Cherniavsky, Almadena Y. Chtchelkanova,
Cheryl L. Eavey, Evelyn Goldfield, Sol Greenspan, Daryl W. Hess,
Peter H. McCartney, Bogdan Mihaila, Dimitrios V. Papavassiliou,
Andrew D. Pollington, Barbara Ransom, Thomas Russell, Massimo
Ruzzene, Nigel A. Sharp, Paul Werbos, Eva Zanzerkia
– Formerly-involved program officers: Manish Parashar, Gabrielle
Allen, Sumanta Acharya, Eduardo Misawa, Jean Cottam-Allen,
Thomas Siegmund
• WSSSPE:
– Organizers: Daniel S. Katz, Gabrielle Allen, Neil Chue Hong, Karen
Cranston, Manish Parashar, David Proctor, Matthew Turk, Colin C.
Venters, Nancy Wilkins-Diehr
– WSSSPE1 summary paper authors: Daniel S. Katz, Sou-Cheng T.
Choi, Hilmar Lapp, Ketan Maheshwari, Frank Löffler, Matthew Turk,
Marcus D. Hanwell, Nancy Wilkins-Diehr, James Hetherington,
James Howison, Shel Swenson, Gabrielle D. Allen, Anne C. Elster,
Bruce Berriman, Colin Venters
– Keynote speakers: Phil Bourne, Arfon Smith, Kaitlin Thaney, Neil
Chue Hong