DE-FOA-0003515 .pdf

Department of Energy (DOE) Office of Science (SC)

Basic Energy Sciences (BES) Advanced Scientific Computing Research (ASCR)

Scientific Discovery through Advanced Computing (SciDAC): Partnerships in Basic Energy Sciences

Notice of Funding Opportunity (NOFO) Number:

DE-FOA-0003515

NOFO Type: Initial

CFDA Number: 81.049

NOFO Issue Date: January 17, 2025 Submission Deadline for Pre-Applications:

February 21, 2025 at 5 PM Eastern Time A Pre-Application is required.

Pre-Applications must be submitted by an authorized institutional representative.

Pre-Application Response Date: March 21, 2025 at 5 PM Eastern Time Submission Deadline for Applications: April 25, 2025 at 11:59 PM, Eastern Time

Table of Contents

I. BASIC INFORMATION

EXECUTIVE SUMMARY

FUNDING DETAILS

KEY FACTS

KEY DATES

AGENCY CONTACT INFORMATION

INFORMATIONAL WEBINAR / OFFICE HOURS

RECOMMENDATION

II. ELIGIBILITY

A. ELIGIBLE APPLICANTS

B. COST SHARING

C. ELIGIBLE INDIVIDUALS

D. LIMITATIONS ON SUBMISSIONS

E. OTHER ELIGIBILITY REQUIREMENTS

III. PROGRAM DESCRIPTION

A. PURPOSE

B. PROGRAM GOALS, OBJECTIVES, AND PRIORITIES

C. AWARD CONTRIBUTION TO GOALS AND OBJECTIVES

D. PERFORMANCE GOALS

E. SUBSTANTIAL INVOLVEMENT

F. PROGRAM UNALLOWABLE COSTS

G. CITATIONS TO STATUTE AND REGULATIONS

H. PROGRAM HISTORY

I. OTHER INFORMATION

IV. APPLICATION CONTENTS AND FORMAT

A. PRELIMINARY SUBMISSIONS

B. APPLICATION

C. COMPONENT PIECES OF THE APPLICATION

D. INFORMATION THAT MUST BE SUBMITTED AFTER APPLICATION BUT

BEFORE AWARD

V. SUBMISSION REQUIREMENTS AND DEADLINES

A. ADDRESS TO REQUEST APPLICATION PACKAGE

B. UNIQUE ENTITY IDENTIFIER (UEI) AND SYSTEM FOR AWARD MANAGEMENT

(SAM.GOV)

C. SUBMISSION INSTRUCTIONS

D. SUBMISSION DATES AND TIMES

VI. APPLICATION REVIEW INFORMATION

A. RESPONSIVENESS REVIEW

B. REVIEW CRITERIA

C. REVIEW AND SELECTION PROCESS

VII. AWARD NOTICES

A. TYPE OF AWARD INSTRUMENT

B. ANTICIPATED TIMELINE FOR NOTICE OF SELECTION FOR AWARD

NEGOTIATION

VIII. POST-AWARD REQUIREMENTS AND ADMINISTRATION

A. ADMINISTRATIVE AND NATIONAL POLICY REQUIREMENTS

B. REPORTING

C. REPORTING OF MATTERS RELATED TO RECIPIENT INTEGRITY AND

PERFORMANCE (DECEMBER 2015)

D. INTERIM CONFLICT OF INTEREST POLICY FOR FINANCIAL ASSISTANCE

IX. OTHER INFORMATION

A. CHECKLIST FOR AVOIDING COMMON ERRORS

B. HOW-TO GUIDES

C. ADMINISTRATIVE AND NATIONAL POLICY REQUIREMENTS

D. REFERENCE MATERIAL

I. Basic Information

U.S. Department of Energy (DOE) Office of Science (SC)

Executive Summary The DOE SC programs in Basic Energy Sciences (BES) and Advanced Scientific Computing Research (ASCR) announce their interest in receiving applications from interdisciplinary teams to establish partnerships under the Scientific Discovery through Advanced Computing (SciDAC) program in specific targeted topic areas that relate to the BES and ASCR missions.

All applications must address fundamental research in support of the BES and ASCR missions.

Partnerships between domain scientists in the fields of materials science, condensed matter physics, chemical sciences, geosciences, energy-related biosciences, applied mathematics, and computer science will be critical to accelerate the scientific discovery process through revolutionary advances in models, mathematics, algorithms, data, and computing. The integrated teams will engage with the SciDAC Institutes and make full use of DOE’s classical high-performance computing capabilities. In addition, applications must focus on one of three topics:

Complex dynamical systems for energy-relevant chemical and/or physical systems and materials;

Reliable and explainable Artificial Intelligence for chemical and/or physical mechanism extraction from phenomena; and Foundation Models for chemical and materials sciences.

Funding Details Expected total available funding $40,000,000 Expected number of awards up to 6 Expected dollar amount of individual awards between $1,000,000 and $2,500,000 per year Expected award project period 4 years

Key Facts NOFO Title Scientific Discovery through Advanced Computing (SciDAC):

Partnerships in Basic Energy Sciences NOFO Number DE-FOA-0003515 Announcement Type Initial Assistance Listing 81.049 Statutory Authority The programmatic authorizing statutes are:

Section 646 of Public Law 95-91, U.S. Department of Energy Organization Act Section 901, et seq. of Public Law 109-58, Energy Policy Act of

Governing Regulations

Uniform Administrative Requirements, Cost Principles, and Audit Requirements for Federal Awards, codified at 2 CFR 200 U.S. Department of Energy Financial Assistance Rules, codified at 2

CFR 910

U.S. Department of Energy, Office of Science Financial Assistance Program Rule, codified at 10 CFR 605

Key Dates

Key dates are printed on the cover of this NOFO.

Agency Contact Information

Grants.gov Customer Support

800-518-4726 (toll-free) support@Grants.gov

PAMS

Customer Support

855-818-1846 (toll-free) 301-903-9610 sc.pams-helpdesk@science.doe.gov

Technical/Scientific Program Contacts

Dr. Matthias Graf (BES MSE), Matthias.Graf@science.doe.gov Dr. Aaron Holder (BES CSGB), Aaron.Holder@science.doe.gov Dr. Marco Fornari (ASCR), Marco.Fornari@science.doe.gov

Informational Webinar / Office Hours SC plans to hold an informational webinar about this NOFO on January 30, 2025. Registration instructions and other details will be posted at BES Funding Opportunities | U.S. DOE Office of Science (SC).

Recommendation

SC encourages you to register in all systems as soon as possible. You are also encouraged to submit pre-applications and applications well before the deadline.

mailto:support@grants.gov mailto:sc.pams-helpdesk@science.doe.gov mailto:Matthias.Graf@science.doe.gov mailto:Aaron.Holder@science.doe.gov mailto:Marco.Fornari@science.doe.gov https://science.osti.gov/bes/Funding-Opportunities https://science.osti.gov/bes/Funding-Opportunities

II. Eligibility

A. Eligible Applicants

All types of domestic applicants are eligible to apply, except nonprofit organizations described in section 501(c)(4) of the Internal Revenue Code of 1986 that engaged in lobbying activities after December 31, 1995.

Federally affiliated1 entities must adhere to the eligibility standards below:

1. DOE/National Nuclear Security Administration (NNSA) National Laboratories

DOE/NNSA National Laboratories are eligible to submit applications under this NOFO and may be proposed as subrecipients under another organization’s application. If recommended for funding as a lead applicant, funding will be provided through the DOE Field-Work Proposal System and work will be conducted under the laboratory’s contract with DOE. No administrative provisions of this NOFO will apply to the laboratory or any laboratory subcontractor. If recommended for funding as a proposed subrecipient, the value of the proposed subaward will be removed from the prime applicant’s award and will be provided to the laboratory through the DOE Field-Work Proposal System and work will be conducted under the laboratory’s contract with DOE. Additional instructions for securing authorization from the cognizant Contracting Officer are found in Section IX of this NOFO.

2. Non-DOE/NNSA Federally Funded Research and Development Centers (FFRDCs)

Non-DOE/NNSA FFRDCs are not eligible to submit applications under this NOFO but may be proposed as subrecipients under another organization’s application. If recommended for funding as a proposed subrecipient, the value of the proposed subaward may be removed from the prime applicant’s award and may be provided through an interagency agreement to the FFRDC’s sponsoring Federal Agency. Additional instructions for securing authorization from the cognizant Contracting Officer are found in Section IX of this NOFO.

3. Other Federal Agencies

Other Federal Agencies are not eligible to submit applications under this NOFO but may be proposed as subrecipients under another organization’s application. If recommended for funding as a proposed subrecipient, the value of the proposed subaward may be removed from the prime applicant’s award and may be provided through an interagency agreement. Additional instructions for providing statutory authorization are found in Section IX of this NOFO.

Notes for applicants of all types:

This NOFO does not support an applicant’s commercial activity. This NOFO seeks to

1 Institutions that are not DOE/NNSA National Laboratories, a non-DOE/NNSA FFRDC, or another Federal agency are not Federally affiliated, even if they receive Federal funds or perform work under a Federal award or contract.

support basic research to advance understanding rather than to address commercial opportunities.

Applications that propose research related to current commercial activity or current customer needs may be declined without merit review. All for-profit applicants must include a description, not to exceed 200 words of how their proposed work will advance scientific understanding of a basic and fundamental nature as an appendix to the Project Narrative.

Applications that are submitted by applicants that have not submitted a required pre-application may be declined without further review.

B. COST SHARING

Cost sharing for basic and fundamental research is not required pursuant to an exclusion from the requirements of Section 988 of the Energy Policy Act of 2005.

Cost sharing is not required of DOE/NNSA National Laboratories, other Federal agencies, another Federal agency’s FFRDC, or their subcontractors at any tier. DOE/NNSA National Laboratories, other Federal agencies, and another Federal agency’s FFRDC may impose cost-sharing requirements on their contractors subject to their policies and procedures.

Cost sharing will not be considered as a factor during merit review or award selection.

C. ELIGIBLE INDIVIDUALS

Individuals with the skills, knowledge, and resources necessary to carry out the proposed research as a Principal Investigator (PI) are invited to work with their organizations to develop an application. Individuals from underrepresented groups as well as individuals with disabilities are always encouraged to apply.

SC does not require that individuals be U.S. citizens or permanent residents to be proposed as a PI or in any other role under an award, but all personnel working or proposed to work under an award must have the legal right to perform such work in the jurisdiction where the work will be performed. Individuals at any stage of their career may be proposed as a PI if they have the skills, knowledge, and resources necessary to carry out the proposed research.

D. LIMITATIONS ON SUBMISSIONS

Applicant institutions are limited to no more than 2 pre-applications and applications as the lead institution.

Should DOE receive submissions in excess of the applicable limits, DOE reserves the right, in its sole discretion, to request additional or clarifying information to ascertain the institution’s intended submissions. Otherwise, DOE will consider the latest received submissions to be the institution’s intended submissions.

• Pre-applications in excess of the limited number of submissions may be discouraged.

• Applications in excess of the limited number of submissions may be declined without review.

LIMITATIONS ON PI

The PI on a pre-application or application may also be listed as a senior or key personnel on an unlimited number of separate submissions. Individual senior investigators are strongly encouraged not to participate on more than 2 submissions.

E. Other Eligibility Requirements

Additional Eligibility Requirements may be identified in the listing of topics in Section III of this

NOFO.

III. Program Description

A. Purpose

The DOE SC programs in Basic Energy Sciences (BES) and Advanced Scientific Computing Research (ASCR) announce their interest in receiving applications from interdisciplinary teams to establish partnerships under the Scientific Discovery through Advanced Computing (SciDAC) program in specific targeted topic areas that relate to the BES and ASCR missions. Targeted topics are described in the Supplementary Information section below.

This Announcement invites new research applications for the SciDAC Partnerships in BES that enable or accelerate scientific discovery employing DOE High-Performance Computing (HPC) facilities. For the purpose of this Announcement, the term “DOE HPC” has been expanded to include the high-performance production computational systems at the National Energy Research Scientific Computing Center (NERSC), the Argonne Leadership Computing Facility (ALCF), the Oak Ridge Leadership Computing Facility (OLCF), or similar DOE computing facilities.

DOE HPC includes the exascale machines Frontier and Aurora.

SUPPLEMENTARY INFORMATION

Scientific Discovery through Advanced Computing (SciDAC) is a recognized leader in accelerating the employment of high-end/high-performance computing to advance the state of knowledge in science. SciDAC involves all the SC Programs to dramatically accelerate progress in scientific discovery through integrated collaborations between domain scientists and applied mathematicians and/or computer scientists. The collaborations enabled by the SciDAC Partnerships have successfully developed computational solutions to science challenges across the SC Programs. Through these collaborations, complex scientific or engineering computations have been employed in simulations at a level of fidelity required for the study of real-world systems. The kind of interdisciplinary collaborations required by SciDAC Partnerships is expected to continue to result in transformational advances that would not have been accomplished by those same researchers working separately.

ASCR Mission and Objectives

The mission of the Advanced Scientific Computing Research (ASCR) program is to advance applied mathematics and computer science; deliver the most sophisticated computational scientific applications in partnership with disciplinary science; advance computing and networking capabilities; and develop future generations of computing hardware and software tools for science and engineering in partnership with the research community, including U.S.

industry. The strategy to accomplish this has two thrusts: developing and maintaining world-class computing and network facilities for science; and advancing research in applied mathematics, computer science, and advanced networking. ASCR expects applicants to establish necessary synergies and productive collaborations between scientists or engineers and applied mathematicians or computer scientists, all who interact as peers to accelerate advances in science and engineering that would be unlikely otherwise.

https://science.osti.gov/bes https://science.osti.gov/ascr https://science.osti.gov/ascr https://scidac.gov/ https://science.osti.gov/ascr/Facilities https://science.osti.gov/ascr/Facilities https://science.osti.gov/ascr/Facilities https://www.nersc.gov/ https://www.nersc.gov/ https://www.alcf.anl.gov/ https://www.olcf.ornl.gov/ https://www.olcf.ornl.gov/frontier/ https://www.alcf.anl.gov/aurora https://scidac.gov/ https://science.osti.gov/ascr

BES Mission and Objectives

The mission of the Basic Energy Sciences (BES) program is to support fundamental research to understand, predict, and ultimately control matter and energy at the electronic, atomic, and molecular levels. BES research provides the foundations to develop new energy technologies and to support DOE missions in energy, environment, and national security. The portfolio supports fundamental research in Materials Sciences and Engineering (MSE), Chemical Sciences, Geosciences, and Biosciences (CSGB), and Computational Materials and Chemical Sciences (CMS/CCS). BES accomplishes its mission through excellence in scientific discovery in the energy sciences, and through stewardship of world-class scientific user facilities that enable cutting-edge research and development.

The research disciplines that BES supports—condensed matter and materials physics, chemistry, geosciences, and aspects of biosciences—touch virtually every important aspect of energy resources, production, conversion, transmission, storage, efficiency, and waste mitigation, providing a knowledge base for achieving a secure and sustainable clean energy future. The Basic Energy Sciences Advisory Committee (BESAC) report, “A Remarkable Return on Investment in Fundamental Research,” provides key examples of major technological, commercial, and national security impacts, including clean energy technologies, directly traceable to BES-supported basic research.

Targeted Topics for the BES-ASCR SciDAC Partnerships

All applications must address fundamental research in BES and ASCR. Topics for this NOFO are limited to those listed below. Applications and pre-applications that do not address one of the three specific topics may be declined without review.

SciDAC will support interdisciplinary teams to establish partnerships between domain scientists in the fields of materials science, condensed matter physics, chemical sciences, geosciences, energy-related biosciences, applied mathematics, and computer science. Scientists will work synergistically to overcome barriers between these disciplines and advance discovery science through advanced computation[1]. The integrated teams will engage with the SciDAC Institutes and allow full use of DOE’s classical HPC capabilities. In addition, applications must focus on one of the following three topics:

• Topic A - Complex dynamical systems for energy-relevant chemical and/or physical systems and materials: Applications must focus on revolutionary theoretical and computational model development going beyond the use of existing methods in their traditional regime. They must address the dynamics of energy-relevant chemical and/or physical systems and materials with many interacting particles or many-body interactions leading to emergent behavior. Applications addressing multiscale modeling spanning different time and length scales are encouraged. The model development must target at least one of the following subtopics: (i) systems chemistry approaches to control chemical transformations and energy transductions, (ii) coupled electron/ion/spin https://science.osti.gov/bes https://science.osti.gov/bes/mse/ https://science.osti.gov/bes/csgb https://science.osti.gov/bes/csgb https://science.osti.gov/bes/Research/Computational-Materials-and-Chemical-Sciences-CMS-CCS https://science.osti.gov/bes/Research/Computational-Materials-and-Chemical-Sciences-CMS-CCS https://science.osti.gov/%7E/media/bes/pdf/BESat40/BES_at_40.pdf https://science.osti.gov/%7E/media/bes/pdf/BESat40/BES_at_40.pdf Graf, Matthias Delete this segment to match text with BES webpage.

transport in functional materials and chemical systems, or (iii) nonlinear phenomena in quantum materials[A1].

• Topic B - Reliable and explainable Artificial Intelligence for chemical and/or physical mechanism extraction from phenomena: Applications must focus on the translation of Artificial Intelligence (AI) model insights into interpretable scientific hypotheses and testable models to extract chemical and/or physical mechanisms from observable phenomena[B1-B3]. AI models should address a combination of phenomena in systems/materials of interest. Examples of phenomena are topology, chirality, nonlinearity, quantum interactions, quantum correlations, selectivity, self-assembly and self-repair, phase transitions, magnetism, superconductivity, and thermo- or ferroelectricity. To bridge the gap between data-driven AI models and domain-driven scientific models, the developed AI model must address explainability, interpretability, and reliability, and must demonstrate a path to automated mechanism discovery.

Applications addressing fundamental science underpinning one of the following initiatives are especially encouraged: Microelectronics[B4], Critical Materials[B5-B6], Sustainable Chemistry[B5, B7-B8], and Transformative Manufacturing[B5].

• Topic C - Foundation Models (FMs) for chemical and materials sciences:

Applications must focus on large, trustworthy FMs[C1-C2] pretrained with multimodal data in self-supervised manners adaptable to transfer learning. They must address data availability, quality, and sparsity. Applications focusing on data generation are excluded and may be declined without review. The developed FMs must demonstrate their scalability and adaptability to different scientific challenges in chemical/physical systems/materials discovery and design; reaction or transformation pathways; reactive separation systems with high selectivity, capacity, and throughput; multiscale aspects of the structure and dynamics of fracture or dislocation systems; or predictive synthesis for energy relevant technologies.

Efforts aimed at revolutionary advances in models, mathematics, algorithms, data, and computing that can extend currently attainable length/time scales or increase complexity, and that algorithmically match efficiency enhancements offered by next-generation classical computers, will receive priority.

References:

[1] U.S. Department of Energy - A Report from the Basic Energy Sciences Advisory Committee on Challenges at the Frontiers of Matter and Energy: Transformative Opportunities for Discovery Science (2015), see Chap. 5.

[A1] U.S. Department of Energy - Office of Science, Basic Research Needs Workshop on Quantum Materials for Energy Relevant Technology (2016).

https://science.osti.gov/-/media/bes/besac/pdf/Reports/Challenges_at_the_Frontiers_of_Matter_and_Energy_rpt.pdf https://science.osti.gov/-/media/bes/besac/pdf/Reports/Challenges_at_the_Frontiers_of_Matter_and_Energy_rpt.pdf https://science.osti.gov/-/media/bes/pdf/reports/2016/BRN_Quantum_Materials_for-Energy_Relevant_Technology.pdf https://science.osti.gov/-/media/bes/pdf/reports/2016/BRN_Quantum_Materials_for-Energy_Relevant_Technology.pdf

[B1] P. Phillips, C. Hahn, P. Fontana, A. Yates, K. Greene, D. Broniatowski, and M. Przybocki, Four Principles of Explainable Artificial Intelligence, NIST Interagency/Internal Report (2021), National Institute of Standards and Technology, Gaithersburg, MD, doi: 10.6028/NIST.IR.8312.

[B2] Zhong, X., Gallagher, B., Liu, S. et al., Explainable machine learning in materials science, npj Comput Mater 8, 204 (2022), doi: 10.1038/s41524-022-00884-7.

[B3] A. Adadi and M. Berrada, Peeking Inside the Black-Box: A Survey on Explainable Artificial Intelligence (XAI), IEEE Access 6, 52138 (2018), doi:10.1109/ACCESS.2018.2870052.

[B4] U.S. Department of Energy - Office of Science, Basic Research Needs Workshop for Microelectronics (2018) (link).

[B5] U.S. Department of Energy - Office of Science, Basic Research Needs Workshop for Transformative Manufacturing (2020) (link).

[B6] U.S. Department of Energy's Strategy to Support Domestic Critical Mineral and Material Supply Chains (2021) (link).

[B7] National Science and Technology Council – Sustainable Chemistry Report (2023) (link).

[B8] National Science and Technology Council – Federal Sustainable Chemistry Strategic Plan (2024) (link).

[C1] R. Bommasani, D.A. Hudson, E. Adeli, et al., On the Opportunities and Risks of Foundation Models, Report, Center for Research on Foundation Models, Stanford University (2021), doi: 10.48550/arXiv.2108.07258.

[C2] S. Takeda, A. Kishimoto, L. Hamada, D. Nakano, and J.R. Smith, Foundation Model for Material Science, Proceedings of the AAAI Conference on Artificial Intelligence, 37 (13), 15376-15383 (2024), DOI: 10.1609/aaai.v37i13.26793.

Partnership Requirements

The SciDAC program consists of two key components: Partnerships and Institutes. The SciDAC Partnerships, the subject of this Announcement, consist of jointly funded and managed projects that enable deep, necessary, and productive collaborations between domain scientists (here sponsored by BES) and applied mathematicians and/or computer scientists (sponsored by ASCR). These relationships should lead to, among other things, the full exploitation of the capabilities of DOE HPC systems as scientists work to advance the mission of BES. The other key component is the SciDAC Institutes, whose members are all ASCR-sponsored researchers in applied mathematics or computer science. The purpose of the Institutes is “to advance scientific discovery in areas of strategic importance to DOE by providing intellectual resources in applied mathematics and computer science, expertise in algorithms and methods, and software tools for scientific problem solving, in the context of DOE HPC.”

Computational science enables solutions and discoveries in the BES domain by expanding on key advancements in algorithms, mathematical models, software engineering and software tools, and hardware. The SciDAC Institutes contribute to the discovery process by providing expertise in ASCR core disciplines, especially:

• Mathematical techniques and numerical algorithms for large-scale simulation of complex https://www.nist.gov/publications/four-principles-explainable-artificial-intelligence https://www.nature.com/articles/s41524-022-00884-7 https://ieeexplore.ieee.org/document/8466590 https://science.osti.gov/bes/Community-Resources/Reports https://science.osti.gov/-/media/bes/pdf/reports/2020/Manufacturing_BRN_Report_Combined.pdf https://www.energy.gov/sites/default/files/2021/01/f82/DOE%20Critical%20Minerals%20and%20Materials%20Strategy_0.pdf https://www.whitehouse.gov/wp-content/uploads/2023/08/NSTC-JCEIPH-SCST-Sustainable-Chemistry-Federal-Landscape-Report-to-Congress.pdf https://www.whitehouse.gov/wp-content/uploads/2024/12/Sustainable-Chemistry-Report.pdf https://doi.org/10.48550/arXiv.2108.07258 https://ojs.aaai.org/index.php/AAAI/article/view/26793 https://scidac.gov/ physical phenomena;

• AI for science;

• Data management and discovery-leading data-visualization;

• Sustainment, best-practices development, and integration of software for high-performance and scientific computing in the DOE HPC;

• Optimized workflow for composable and generalized software infrastructure; and

• State-of-the-art software tools and libraries.

Members of the Institutes will be collaborating with the domain scientists on challenges in scientific computing, together overcoming barriers to the full exploitation of DOE HPC for scientific advancement. Partnerships should be based on the needed expertise and capabilities in applied mathematics and/or computer science. Therefore, applications must clearly describe the needed expertise and capabilities to be provided by the SciDAC Institutes.

Pre-applications and applications must:

• Address how the partnership will exploit DOE HPC resources to advance scientific frontiers in an area of strategic importance to BES;

• Effectively link to the intellectual resources in applied mathematics and computer science, expertise in algorithms and methods, or scientific software tools; and

• Describe the SciDAC Institute’s team member(s) expertise of relevance for the success of the application. Details on the teaming arrangements are provided below.

Successful partnerships may also:

• Propose computational science expertise in topics for which no resources were provided by the Institutes, or

• Propose non-duplicative computational science expertise to supplement topics for which resources are provided by the Institutes.

Access to DOE Computing Resources

Applications submitted under this NOFO do not serve as a competitive request for access to DOE computing resources. Instead, the allocation of computing resources available to individual projects is contingent on review and award through the processes determined by the facilities where those resources are requested, e.g., for ASCR Facilities. Within the available computational resources, every effort will be made to ensure that successful applications will have the resources needed to support their efforts.

Annual Meetings

The selected awardees will be expected to attend the annual SciDAC PI meeting which provides the PIs and collaborators an opportunity to meet and coordinate research funded through the SciDAC Institutes and Partnerships within the DOE. The meeting is typically in the Washington, DC area. Applicants should anticipate a need for travel and request appropriate funding in their budgets.

https://science.osti.gov/ascr/Facilities/Accessing-ASCR-Facilities

Teaming Arrangements

Applications must be multi-disciplinary and must build synergy with the areas of expertise contributed by SciDAC Institutes as mentioned above. A meaningful collaboration between domain scientists and members of the SciDAC Institutes is a prerequisite for ASCR co-funding of any application.

The SciDAC Institutes will make a reasonable effort to collaborate with every team whose application has been encouraged. However, the budget of the applications submitted under this NOFO must include an explicit request to support SciDAC Institutes’ collaborators. In the exceptional cases in which the SciDAC Institutes are not able to provide the required expertise, applicants may propose non-duplicative computational-science experts to supplement topics for which resources are provided by the Institutes. Specific plans of the proposed collaborations must be documented in the application.

Identifying team member(s) at the SciDAC Institutes

Identifying the names of current SciDAC Institute team members is required at the pre-application stage. In case the expertise is not available in one of the SciDAC Institutes, applicants may propose an expert to supplement the necessary skills. Contact information of team members of the current SciDAC Institutes can be found at the respective SciDAC Institute webpages:

• RAPIDS2 - SciDAC Institute for Computer Science, Data, and Artificial Intelligence

• Frameworks, Algorithms, and Scalable Technologies for Mathematics (FASTMath)

The current SciDAC Institutes were awarded in 2020 for five years. They are recompeted in 2025. For details see the DOE National Laboratory Program Announcement Number LAB 25- 3510. For further guidance, applicants may contact the technical/scientific program contact for ASCR via email (see Section I. Agency Contact Information) to explore partnership opportunities with SciDAC Institutes.

Multi-Institutional Teams

Applications may be multi-institutional.

SC uses two different mechanisms to support teams of multiple institutions.

COLLABORATIVE APPLICATIONS

Collaborative applications (in which each team member submits its own application with a common Project Narrative) will not be accepted under this NOFO.

https://rapids.lbl.gov/participants https://scidac5-fastmath.lbl.gov/team https://science.osti.gov/grants/Lab-Announcements/-/media/grants/pdf/lab-announcements/2024/LAB-25-3510.pdf https://science.osti.gov/grants/Lab-Announcements/-/media/grants/pdf/lab-announcements/2024/LAB-25-3510.pdf

SUBAWARDS2

Multi-institutional teams must submit one application from a designated lead institution with all other team members proposed as subrecipients.

DOE/ NNSA National Laboratories3, other Federal agencies, and another Federal agency’s FFRDCs4, if participating in a team led by another institution, must be proposed as subrecipients.

Note that the value of any such proposed subaward may be removed from any such prime award:

DOE may make separate awards to Federally affiliated institutions.

FUNDING REQUIREMENTS

Applications for multi-institutional teams must ensure that the lead institution requests more funding than any other team member. Requests to change the institution receiving the greatest funding after an application is submitted will result in the application being declined unless the request is the result of the lead PI’s death, incapacitation, or relocation.

Open Science

SC is dedicated to promoting the values of openness in Federally supported scientific research, including, but not limited to, ensuring that research may be reproduced and that the results of Federally supported research are made available to other researchers. These objectives may be met through any number of mechanisms including, but not limited to, data access plans, data sharing agreements, the use of archives and repositories, and the use of various licensing schemes.

The use of the phrase “open-source” does not refer to any particular licensing arrangement, but is to be understood as encompassing any arrangement that furthers the objective of openness.

All entities submitting applications to this NOFO must recognize the moral and legal obligations to comply with export controls and policies that limit the transfer of technologies with potential dual use. Applicants are reminded that international activities must comply with nonproliferation, sanction, and other protocols described at https://www.trade.gov/export-solutions.

International activities related to special nuclear materials (SNM) are subject to additional requirements. Please see 10 CFR 810 for further information.

All work proposed under this NOFO must be for basic and fundamental research

2 Subawards are made to subrecipients. Both terms are defined in 2 CFR 200.1 (https://www.ecfr.gov) 3 The phrase “National Laboratories” is used broadly to encompass DOE/NNSA laboratories and sites capable of performing the work described in this NOFO and capable of receiving funds through the DOE Field-Work Proposal System.

4 An authoritative list of all FFRDCs may be found at https://www.nsf.gov/statistics/ffrdclist/.

https://www.trade.gov/export-solutions https://www.ecfr.gov/ https://www.nsf.gov/statistics/ffrdclist/ whose results may be published in scholarly literature. Do not submit applications containing restricted data or unclassified controlled nuclear information as defined in the Atomic Energy Act of 1954, as amended, 42 USC 2011, et seq., 10

CFR 1017, 10 CFR 1045.

B. Program Goals, Objectives, and Priorities

The Office of Science’s (SC) mission is to deliver scientific discoveries and major scientific tools to transform our understanding of nature and advance the energy, economic, and national security of the United States (U.S.). SC is the Nation’s largest Federal sponsor of basic research in the physical sciences and the lead Federal agency supporting fundamental scientific research for our Nation’s energy future.

SC accomplishes its mission and advances national goals by supporting:

• The frontiers of science—exploring nature’s mysteries from the study of fundamental subatomic particles, atoms, and molecules that are the building blocks of the materials of our universe and everything in it to the DNA, proteins, and cells that are the building blocks of life. Each of the programs in SC supports research probing the most fundamental disciplinary questions.

• The 21st Century tools of science—providing the nation’s researchers with 28 state-of-the-art national scientific user facilities, the most advanced tools of modern science, propelling the U.S. to the forefront of science, technology development, and deployment through innovation.

• Science for energy and the environment―paving the knowledge foundation to spur discoveries and innovations for advancing the Department’s mission in energy and environment. SC supports a wide range of funding modalities from single principal investigators to large team-based activities to engage in fundamental research on energy production, conversion, storage, transmission, and use, and on our understanding of the earth systems.

SC is an established leader of the U.S. scientific discovery and innovation enterprise. Over the decades, SC investments and accomplishments in basic research and enabling research capabilities provided the foundations for new technologies, businesses, and industries, making significant contributions to our nation’s economy, national security, and quality of life.

C. Award Contribution to Goals and Objectives

Awards resulting from this NOFO are intended to increase our understanding of scientific phenomena and generate new methods, algorithms, and open-source software that accelerate discovery and address the scientific topics described in this NOFO. Data used to achieve the goals of this NOFO must be discussed in the Data Management Plan (APPENDIX 4) of the application and comply with the principles in the Office of Science Statement on Digital Data Management (https://science.osti.gov/funding-opportunities/digital-data-management) as discussed in Section IX.

D. Performance Goals https://science.osti.gov/funding-opportunities/digital-data-management

You will be expected to demonstrate progress toward increasing knowledge in periodic progress reports, including quarterly research highlights.

E. Substantial Involvement

Either a grant or cooperative agreement may be awarded under this NOFO. If the award is a cooperative agreement, the DOE contract specialist/grants management specialist and DOE program manager will negotiate a Statement of Substantial Involvement prior to award.

F. Program Unallowable Costs

You must apply the cost principles of 2 CFR 200, as supplemented by 2 CFR 910 and 10 CFR 605, to your application and any resulting award.

G. Citations to Statute and Regulations

The programmatic authorizing statutes and governing regulations are:

Section 646 of Public Law 95-91, U.S. Department of Energy Organization Act Section 901, et seq. of Public Law 109-58, Energy Policy Act of 2005 Uniform Administrative Requirements, Cost Principles, and Audit Requirements for Federal Awards, codified at 2 CFR 200 U.S. Department of Energy Financial Assistance Rules, codified at 2 CFR 910 U.S. Department of Energy, Office of Science Financial Assistance Program Rule, codified at 10

CFR 605

H. Program History

Details about the mission and history of the SciDAC program and its partnerships can be found on the SciDAC webpage.

You can learn about SC’s history at https://science.osti.gov/About/History. You can read about our achievements at https://science.osti.gov/Science-Features/Science-Highlights. You can find information about all of our awards at https://pamspublic.science.energy.gov/WebPAMSExternal/interface/awards/AwardSearchExtern al.aspx.

I. Other Information

ESTIMATED FUNDING

DOE anticipates that, subject to the availability of future year appropriations, a total of up to $40,000,000 in current and future fiscal year funds will be used to support awards under this NOFO for grants, cooperative agreements, and National Laboratory authorizations.

DOE is under no obligation to pay for any costs associated with preparation or submission of https://scidac.gov/ https://science.osti.gov/About/History https://science.osti.gov/Science-Features/Science-Highlights https://pamspublic.science.energy.gov/WebPAMSExternal/interface/awards/AwardSearchExternal.aspx https://pamspublic.science.energy.gov/WebPAMSExternal/interface/awards/AwardSearchExternal.aspx applications. DOE reserves the right to fund, in whole or in part, any, all, or none of the applications submitted in response to this NOFO.

MAXIMUM AND MINIMUM AWARD SIZE

The award size will depend on the merit review, the number of meritorious applications, and the availability of appropriated funds.

The ceiling and floor described in this NOFO represent the expected range of award sizes.

Lead Institution Award Floor Award Ceiling DOE National Laboratory $1,500,000 per year $2,500,000 per year Academic Institution $1,000,000 per year $2,000,000 per year

Applications requesting less or more than this amount of support may be declined without further review.

EXPECTED NUMBER OF AWARDS

The exact number of awards will depend on the number of meritorious applications and the availability of appropriated funds.

ANTICIPATED AWARD SIZE

The award size will depend on the number of meritorious applications and the availability of appropriated funds.

PERIOD OF PERFORMANCE

DOE anticipates making awards with a project period of 4 years.

Continuation funding (funding for the second and subsequent budget periods) is contingent on:

(1) availability of funds appropriated by Congress and future year budget authority; (2) progress towards meeting the objectives of the approved application; (3) submission of required reports;

and (4) compliance with the terms and conditions of the award.

AWARD BUDGET PERIODS

New applicants should prepare budgets with a first period that starts on 07/01/2025 and ends on 06/30/2026, followed by additional 12-month periods. Actual start dates and cycle dates will be negotiated if an application is recommended for award. Budget periods will generally not be made for less than 9 months or more than 18 months.

TYPE OF APPLICATION

DOE will only accept new applications under this NOFO.

IV. Application Contents and Format

A. Preliminary Submissions

1. Letter of Intent (LOI)

Not applicable.

2. Pre-application

PRE-APPLICATION DUE DATE

The pre-application due date is printed on the cover of the NOFO.

ENCOURAGE/DISCOURAGE DATE

The pre-application response date is printed on the cover of the NOFO.

A pre-application is required and must be submitted by the date indicated on the cover of the

NOFO.

Pre-applications will be reviewed for responsiveness and competitiveness of the proposed work to the research topics identified in this NOFO. DOE will send a response by email to each applicant encouraging or discouraging the submission of an application by the date indicated on the cover of the NOFO. Applicants who have not received a response regarding the status of their pre-application by this date are responsible for contacting the program to confirm this status.

Applications that have not been encouraged by DOE may be declined without merit review.

The pre-application must begin with a title page that will not count toward the pre-application page limitation. Include, at the top of the first page, the following information:

• Title of Pre-application

• Lead Principal Investigator Name, Job Title

• Lead Institution

• Lead PI Phone Number, Lead PI Email Address

• NOFO Number: Include the NOFO Number indicated on the cover of this NOFO

• Topic (see Section III of this NOFO): A (Complex Dynamical Systems), B (Reliable and

Explainable AI), or C (Foundation Models).

Do not list more than one topic. Pre-applications listing none or more than one topic may be declined without review.

The material listed here defines the required content of a title page. Additional material is not allowed.

The title page must be followed by a clear and concise description of the topic and how it will be addressed. Providing objectives and technical approaches of the proposed research must be sufficient for a scientific merit evaluation. Proposed teaming with the SciDAC Institute(s) must be clearly identified and potential topics of collaboration described. The pre-application may not exceed three pages, excluding the title page, when printed using standard letter-size (8.5 x 11 inch) paper with 1-inch margins (top, bottom, left, and right). The font must not be smaller than 11 point. Figures and references, if included, must fit within the three-page limit. Pre-applications that exceed the three-page limit may be discouraged.

In addition, the pre-application must include the following table on separate pages after the three-page description, which will not count toward the page limit. Current SciDAC Institute team members must be clearly identified by listing the name of the SciDAC Institute in the right column.

Table 1: PI or Senior/Key Person Last (Family) Name

First (Given) Name

Institution (Full Name)

Expertise (Identify domain science or applied math/computer science)

SciDAC Institute (Identify FASTMath or

RAPIDS)

In addition, the pre-application must include a listing of individuals who should not serve as merit reviewers of a subsequent application. Detailed instructions for how to craft the required listings are provided in Section IX of this NOFO. Note that the listing of individuals who should not serve as merit reviewers is rarely empty because the instructions contain mandatory inclusions requirements. This listing will not count toward the pre-application’s page limit. The list of individuals must be included as an “Additional Attachment” to your pre-application in PAMS.

The pre-application must be machine-readable and -searchable or may be declined without review. Do not submit a scanned image of a printed document.

PRE-APPLICATION REVIEW

Program Managers may evaluate all or some portion of pre-applications to determine their competitiveness within a scientific topic.

Any review will be based on the following criteria:

1. Responsiveness to the objectives of the NOFO as stated in Section I,

2. Scientific and technical merit,

3. Appropriateness of the proposed research approaches, and

4. Likelihood of scientific impact.

The decision to encourage or discourage the submission of an application may also be influenced by the following factors:

• Relevance of the proposed activity to SC priorities,

• Ensuring an appropriate balance of activities within SC programs,

• Performance under current awards,

• Ensuring a distribution of supported researchers at various career stages,

• Promoting the diversity of supported investigators and institutions, and

• Increasing participation of institutions historically underrepresented in the SC research portfolio.

Any such review will be conducted by no less than three federal program managers chosen for their topical knowledge and diversity of perspective.

Reviews within a topical field will be a comparative review with priority given to scientifically innovative and forward-looking basic research with the highest likelihood of success as an application. The results of the review will be documented.

Applicants with the highest rated pre-applications will be encouraged to submit applications;

others will be discouraged from submitting applications. Upon request, written feedback about pre-applications will be provided after award selections have been announced.

Topics with comparatively few pre-applications may not make use of such pre-application reviews. The ratio of encourage/discourage results will differ between topical subjects.

SC is committed to ensuring that a sufficient number of applicants will be encouraged to submit applications to foster a competitive merit review of the applications. SC’s intent in discouraging submission of certain applications is to save the time and effort of applicants in preparing and submitting applications with a low likelihood of success.

The PI will be automatically notified when the pre-application is encouraged or discouraged. The DOE SC Portfolio Analysis and Management System (PAMS) will send an email to the PI from PAMS.Autoreply@science.doe.gov, and the status of the pre-application will be updated at the PAMS website https://pamspublic.science.energy.gov/. Notifications are sent as soon as the decisions to encourage or discourage are finalized.

PRE-APPLICATION SUBMISSION

Pre-applications are created in the software system of your choice and must be submitted electronically through the DOE SC Portfolio Analysis and Management System (PAMS website https://pamspublic.science.energy.gov/. You cannot draft or edit a pre-application in PAMS. Do not submit a pre-application through FedConnect or Grants.gov.

Pre-applications may only be submitted by a user at the PI’s institution with the “Submit to DOE” privilege in PAMS. A PI may draft a pre-application but will only be able to submit the pre-application for institutional countersignature.

mailto:PAMS.Autoreply@science.doe.gov https://pamspublic.science.energy.gov/ https://pamspublic.science.energy.gov/ https://www.fedconnect.net/ https://www.grants.gov/

Applicants are strongly encouraged to inform their DOE Program Manager if teaming arrangements, proposed personnel, topics, or the anticipated title change between submitting the pre-application and when an application is submitted, to ensure that their application is properly linked to their pre-application and that reviewers are properly assigned to the application.

Detailed instructions about how to submit a pre-application are in Section IX of this NOFO.

B. Application

Applications in response to this NOFO must be submitted through Grants.gov. Detailed instructions for registering in and using Grants.gov are in Section IX of this NOFO.

C. Component Pieces of the Application

LETTERS OF COLLABORATION OR ACCESS

Letters of support or recommendation are not allowed in applications under this NOFO.

Optional letters from collaborators or from institutions providing access to data, models, software, equipment, and/or facilities may be placed in Appendix 6 (Other Attachments). Letters of collaboration should state the intention to participate, but they must not be written as recommendation or support letters. Each optional letter of collaboration may contain two, and only two, sentences and must use the following format:

Dear <Principal Investigator Name>:

If your application entitled, “<Application Name>,” is selected for funding under the DOE SciDAC Partnerships Program, it is my intent to collaborate in this research by <Complete Sentence with a Very Short Description of What the Collaborator Offers to Do or Provide>.

Thank you for the opportunity to participate.

Sincerely, <Collaborator’s Name and Signature Block>

SCIENTIFIC USER FACILITIES

Documentation from any SC scientific user facility (https://science.osti.gov/User-Facilities) may be provided with other letters of collaboration or access in Appendix 8.

If the proposed research includes activities at the DIII-D National Fusion Facility, a U.S. DOE Office of Science user facility, then a Record of Discussion from the facility must be included in the submission. The Record of Discussion documents potential resources required by the facility to support the proposed research scope. Information on the Record of Discussion process at DIII-https://science.osti.gov/User-Facilities

D is available at https://d3dfusion.org/become-a-user/ under the “Records of Discussion” header.

A Record of Discussion form is available for download from that site.

1. SF-424 (R&R)

Complete this form first to populate data in other forms. Complete all the required fields in accordance with the pop-up instructions on the form.