Scientific Machine Learning for Modeling and Simulations

Scientific machine learning is a core component of artificial intelligence and a computational technology that can be trained, with scientific data, to augment or automate human skills.

Major research advances will be enabled by harnessing DOE investments in massive amounts of scientific data,


software for predictive models and algorithms, high-performance computing (HPC) and networking platforms, and the national workforce.

The crosscutting nature of machine learning and AI provides strong motivation for formulating a prioritized research agenda.

Scientific Machine Learning and Artificial Intelligence (Scientific AI/ML) will have broad use and transformative effects across the research communities supported by DOE.

Accordingly, a 2019 Basic Research Needs workshop report identified six Priority Research Directions.

The first three PRDs describe foundational research themes that are common to the development of Scientific AI/ML methods and correspond to the need for domain-awareness, interpretability, and robustness.

The other three PRDs describe capability research themes and correspond to the three major use cases of massive scientific data analysis (PRD #4), machine learning-enhanced 4 modeling and simulation (PRD #5), and intelligent automation and decision-support for complex systems (PRD #6).

The principal focus of this FOA is on Scientific AI/ML for modeling and simulations (PRD #5).

Foundational research (PRDs #1, 2, and 3) will be needed for strengthening the mathematical and statistical basis in developing predictive AI/ML-based computational models and adaptive algorithms for scientific advances.

Also, new techniques, software tools, and approaches will likely be needed to reap scientific benefits from the extreme heterogeneity of scientific computing technologies (e.g, processors, memory and interconnect systems, sensors) that are emerging.

Scientific computing within DOE traditionally has been dominated by complex, resourceintensive numerical simulations.

However, the rise of data-driven Scientific AI/ML models and algorithms provides exciting opportunities.

Traditional forward simulations in scientific computing often are referred to as “inner-loop” modeling.

The combination of traditional scientific computing knowledge with ML-based adaptivity and acceleration has the potential to increase the performance and throughput of inner-loop modeling.

Additionally, ML-based algorithms must be scalable and efficient in order to handle massive amounts of data using high performance computing resources.

The scientific computing community has decades of expertise involving numerical analysis and algorithm development that can benefit the inner loop of training in ML.

Therefore, an opportunity exists to advance high-performance ML by entraining more involvement from the computational mathematics community.
Related Programs

Office of Science Financial Assistance Program

Department of Energy


Office: Office of Science

Estimated Funding: $10,000,000

Who's Eligible

Relevant Nonprofit Program Categories

Obtain Full Opportunity Text:
NSF Publication 20-564

Additional Information of Eligibility:
All types of applicants are eligible to apply, except Federally Funded Research and Development Centers1 (FFRDCs), and nonprofit organizations described in section 501(c)(4) of the Internal Revenue Code of 1986 that engaged in lobbying activities after December 31, 1995.

Other Federal agencies are not eligible to receive financial assistance awards and are therefore ineligible to submit applications.

DOE National Laboratories are directed to submit their applications in response to Program Announcement LAB 20-2319 in the PAMS website at DOE National Laboratories and other Federal agency FFRDCs may not submit applications as lead applicants but may be proposed as subawardees on another institution’s application.

Applicants that are not domestic organizations should be advised that: • Individual applicants are unlikely to possess the skills, abilities, and resources to successfully accomplish the objectives of this FOA.

Individual applicants are encouraged to address this concern in their applications and to demonstrate how they will accomplish the objectives of this FOA.

• Non-domestic applicants are advised that successful applications from non-domestic applicants include a detailed demonstration of how the applicant possesses skills, resources, and abilities that do not exist among potential domestic applicants.

Applications from for-profit organizations that propose research related to current commercial activity may be declined without review.

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