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Argonne National Laboratory

AI for Science, Energy, and Security Report

Over the past decade, fundamental changes in artificial intelligence (AI) have delivered dramatic insights across a wide breadth of U.S. Department of Energy (DOE) mission space. AI is helping to augment and improve scientific and engineering workflows in national security, the Office of Science, and DOE’s applied energy programs. The progress and potential for AI in DOE science was captured in the 2020 AI for Science” report. In the short interim, the scale and scope of AI have accelerated, revealing new, emergent properties that yield insights that go beyond enabling opportunities to being potentially transformative in the way that scientific problems are posed and solved. These AI advances also highlight the crucial importance of responsible development of AI, focusing on challenges relating to AI technology (e.g., explainability, validation, security and privacy), implementation (e.g., transparency, safety engineering, ethics), and application (e.g., AI-Human interactions, education, and employment impacts).

Under the guidance of both the Office of Science (SC) and the National Nuclear Security Administration (NNSA), the DOE national laboratories organized a series of workshops in 2022 to gather input on new and rapidly emerging opportunities and challenges of scientific AI. This 2023 report is a synthesis of those workshops. The report shows how unique DOE capabilities can enable the community to drive progress in scientific use of AI, building on DOE strengths and investments in computation, data, and communications infrastructure.

This report lays out a vision for DOE to leverage and expand new capabilities in AI to accelerate the progress, and deepen the quality of mission areas spanning science, energy, and security. The vision and blueprint align precisely with the pressing need for scientific grounding in areas such as bias, transparency, explainability, security, validation, and the impact of AI on jobs. While dramatic progress being made in AI by industry and defense in the U.S. and other nations, the associated objectives and incentives only partially align with DOE’s mission. This progress also reflects the migration of AI and computer science talent to industry, creating a workforce disruption that DOE must address with urgency. Nevertheless, DOE’s investments in exascale systems, infrastructure, software, theory, and applications—combined with unique, multidisciplinary co-design approaches scaled to thousands of experts—uniquely position the DOE complex to address the challenges of responsible AI and to extend its global leadership in science, energy, and security.