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At least 235 records · Page 13

Brochure on the 2024 ASCR Workshop on Energy-Efficient Computing for Science

Large-scale computing has enabled numerous scientific discoveries, including ground-breaking achievements facilitated by the US Department of Energy (DOE) supercomputers and advances in applied mathematics and computer science. While important advances were made in energy efficiency to enable exascale computing, continued efforts are needed to dramatically improve the energy efficiency of the next generation of high-performance computing (HPC) systems and, more broadly, AI data centers. Without substantial improvements in energy efficiency, the energy consumption associated with computing could become a limiting factor for future scientific discovery, national security, and technological advancement.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Integration of Solid Oxide Fuel Cell Systems Into Artificial Intelligence Data Centers

This report presents the results of a techno-economic analysis (TEA) that evaluates the economic benefits of integrating solid oxide fuel cell (SOFC) systems with artificial intelligence (AI) data centers. The analysis was completed in two phases: a scoping-level analysis was performed to identify impactful integration opportunities, followed by a more detailed TEA. Results show that, due to their modularity, SOFC can meet the 99.999% availability requirement of data centers with minimal additional costs. Heat integration via absorption chillers decreases data center electricity consumption at the tradeoff of increased water consumption. Higher SOFC exhaust temperatures are important for achieving larger electricity savings. Finally, power electronics integration with SOFC direct current electricity can reduce electricity consumption by 9 percent and reduce water consumption by 6.4 percent.

20 FOSSIL-FUELED POWER PLANTS↗

Water Cycle-Driven Infectious Diseases as Multiscale, Reliable, Continuously Updating Water Cycle Sensors

We propose a novel synthesis of observational and simulated data (climatological and biological) to enhance understanding of the real-world interplay between climate (here, the water cycle) and the epidemiology of water cycle-driven infectious disease. Aligning with Focal Area 2, predictive modeling using AI techniques, we will develop systems of hierarchical models to discover latent features of the water cycle. Our approach will leverage state-of-the-art in Artificial Intelligence (AI) to measure the degree to which climate change-driven shifts in water cycle can be predicted by supplementing sparse and irregular climate data with water cycle-driven infectious disease resources.

54 ENVIRONMENTAL SCIENCES↗

Building Intelligent Cyberinfrastructure to Learn Iteratively from both Observations and Models for Understanding Watershed Dynamics

Focal Area(s): Predictive modeling through the use of AI techniques and AI-derived model components; the use of AI and other tools to design a prediction system comprising of a hierarchy of models (e.g., AI-driven model/component/parameterization selection). Science Challenge: Watershed processes, such as the fate and transport of sediment, carbon and nutrients across landscapes and their fluxes to water bodies (e.g., streams, rivers and lakes), have important implications for global and regional carbon and nutrient dynamics, biogeochemical functioning of terrestrial ecosystems, and soil functions. The magnitude of lateral surface/subsurface transport and fluxes of sediment, carbon and nutrients are key factors controlling the vulnerability of watersheds to climate extremes such as droughts, wildfires, and floods. Recent field observations and other scientific evidence suggest that the magnitudes of lateral transport and fluxes of sediment, carbon and nutrients are governed primarily by the spatial and vertical heterogeneity of landscape and soil properties and by pedogenic processes. However, the current generation of land surface and watershed models do not mechanistically couple the terrestrial and hydrologic systems, nor do they represent sufficiently the spatial and vertical heterogeneity of land surface and subsurface properties. On the other hand, increasing complexity of coupled watershed and land surface models requires more data to parameterize, calibrate and validate. Remote sensing (RS) provides a means to acquire spatial data and characterize their heterogeneity at the watershed scale, overcoming a major limitation associated with conventional point measurements. To improve the representation of land-surface and surface/subsurface process coupling and sub-grid heterogeneity in watershed models, it is essential to build our predictive understanding by learning from both the multi-scale multi-process modeling and diverse multi-scale data while leveraging powerful artificial intelligence (AI) techniques.

54 ENVIRONMENTAL SCIENCES↗

Physics-Informed Deep Learning for Multiscale Water Cycle Prediction

This paper falls under Focal Area #2: Predictive modeling through the use of AI techniques and AI-derived model components; the use of AI and other tools to design a prediction system comprising of a hierarchy of models (e.g., AI-driven model/component/parameterization selection).

54 ENVIRONMENTAL SCIENCES↗

Artificial Intelligence Techniques in Smart Grid: A Survey

The smart grid is enabling the collection of massive amounts of high-dimensional and multi-type data about the electric power grid operations, by integrating advanced metering infrastructure, control technologies, and communication technologies. However, the traditional modeling, optimization, and control technologies have many limitations in processing the data; thus, the applications of artificial intelligence (AI) techniques in the smart grid are becoming more apparent. This survey presents a structured review of the existing research into some common AI techniques applied to load forecasting, power grid stability assessment, faults detection, and security problems in the smart grid and power systems. It also provides further research challenges for applying AI technologies to realize truly smart grid systems. Finally, this survey presents opportunities of applying AI to smart grid problems. The paper concludes that the applications of AI techniques can enhance and improve the reliability and resilience of smart grid systems.

energy systems↗

Explainable tokamak-agnostic forecasting of fusion plasma instability via megahertz turbulent fluctuations

Scientific applications of artificial intelligence (AI) often remain limited by device-specific training and unexplained “black-box” approaches, creating fundamental barriers to cross-system generalization. This challenge is critical for nuclear fusion, where future reactors will have limited operational data for AI training. Here, we demonstrate that our neural network, trained solely on megahertz-scale turbulence measurements from one machine (DIII-D), forecasts Type-I edge localized mode (ELM) onsets in a different tokamak (KSTAR) through zero-shot weight transfer following physics-consistent preprocessing without device-specific retraining. Through an explainable AI framework combining gradient-weighted class activation mapping with physics validation, we reveal that our network can internalize physics relationships governing the ELM instabilities rather than memorizing device-specific patterns. The network perceives spatiotemporal features that correlate consistently with independently calculated instability growth rates, magnetohydrodynamic stability limits, and pedestal structure dynamics. Statistical analyses of dimensionally-reduced saliency features reveal the identical triangular features between the saliency representations, instability growth rates, and prediction probability across tokamaks, providing evidence that our forecasting system can show tokamak-agnostic generalization. This work contributes to a foundation for explainable scientific AI systems, where cross-system developments are essential for transcending traditional domain-specific constraints.

AI↗

Analyzing Complex Energy Security Systems [Slides]

Motivation: DOE is investing in our technology for improving Energy Security; Many of these problems are grand challenges requiring moonshot type efforts; The geoscience paradigm is shifting from data sparse to data rich requiring us to take advantage of the latest computational and AI to tools optimize these systems.

54 ENVIRONMENTAL SCIENCES↗

Errant Beam Detection Using the AMD Versal ACAP and Vitis AI

The prevalence of ML and AI-powered solutions along with the slowing of Moore's Law has given rise to novel hardware platforms aimed at accelerating ML and AI. While programming these hardware platforms can be difficult, particularly for non-hardware experts, hardware vendors provide high-level tooling in an effort to address this difficulty. The Versal ACAP is an SoC designed by AMD that combines CPU cores, FPGA fabric, and a tiled, vector architecture called an AI engine all on the same socket. In an effort to more easily program this heterogeneous system, AMD has provided the Vitis AI development stack. In this work, we leverage Vitis AI to program a Versal ACAP to perform errant beam detection in the Spallation Neutron Source at Oak Ridge National Laboratory. Our initial work shows that after quantization and compilation of the model for the Versal ACAP, the classification accuracy, as measured by the AUC metric, is over 95% accurate while achieving this accuracy in 46 microseconds on average.

Cabrera, Anthony↗

AI & Physics-Based Bad Command/Data Detection in Large Power Electronics Systems: Multi-Port Autonomous Reconfigurable Solar Power Plant (MARS)

Detection of bad data from measurement sensors and bad commands from control centers need to be carried out to avoid instabilities within large power electronics systems. Towards the same, in this paper, model and data driven methods are proposed to identify anomalies in measured data and commands received by large power electronics systems. The large power electronics system considered in this paper is a multi-port autonomous reconfigurable solar power plant (MARS), which consists of photovoltaic (PV) and energy storage systems (ESSs) that connect to high-voltage direct current (HVdc) system and transmission ac power grid. The proposed algorithms in the MARS power plant to detect bad data from measurements and bad commands from control centers are evaluated in simulations and hardware-in-the-loop (HIL) tests. Furthermore, it has been observed that the proposed algorithms are able to detect bad measurements and commands in all the use cases evaluated.

14 SOLAR ENERGY↗

Implications of AI and Data Center Service Demand on Energy, Water, and Economic Systems

This talk focuses on the challenges posed by the rapid growth of data centers (DCs), which rely heavily on electricity, water, land, and mineral resources, and have significant interactions with economic growth. The U.S. leads in DC deployment, but understanding how resource demands and constraints impact DC expansion requires strategic multisector analysis. To address this, the talk introduces a new conceptual framework and modeling capability within GCAM-USA, allowing integrated analysis of DC service demand, electricity, and direct and indirect water needs under varied scenarios. Insights include state-level water and electricity trends for DCs, uncertainty bounds, and the broader implications for resources and economics.

Data Centers↗

Cooling Matters: Benchmarking Large Language Models and Vision-Language Models on Liquid-Cooled Versus Air-Cooled H100 GPU Systems

The unprecedented growth in artificial intelligence (AI) workloads, recently dominated by large language models (LLMs) and vision-language models (VLMs), has intensified power and cooling demands in data centers. This study benchmarks LLMs and VLMs on two HGX nodes, each with 8× NVIDIA H100 graphics processing units (GPUs), using liquid and air cooling. Leveraging GPU Burn, Weights & Biases, and IPMItool, we collect detailed thermal, power, and computation data. Results show that the liquid-cooled systems maintain GPU temperatures between 41-50$^\circ$C, while the air-cooled counterparts fluctuate between 54-72$^\circ$C under load. This thermal stability of liquid-cooled systems yields 17% higher performance (54 TFLOPs/ GPU vs. 46 TFLOPs/GPU), performance-per-watt, reduced energy overhead, and greater system efficiency than the air-cooled counterparts. These findings underscore the energy and sustainability benefits of liquid cooling, offering a compelling path forward for hyperscale data centers seeking to optimize AI infrastructure. https://github.com/iscaas/Cooling-Matters.

Latif, Imran↗

An AI-driven microstructure optimization framework for elastic properties of titanium beyond cubic crystal systems

Materials design aims to identify the material features that provide optimal properties for various engineering applications, such as aerospace, automotive, and naval. One of the important but challenging problems for materials design is to discover multiple polycrystalline microstructures with optimal properties. This paper proposes an end-to-end artificial intelligence (AI)-driven microstructure optimization framework for elastic properties of materials. In this work, the microstructure is represented by the Orientation Distribution Function (ODF) that determines the volume densities of crystallographic orientations. The framework was evaluated on two crystal systems, cubic and hexagonal, for Titanium (Ti) in Joint Automated Repository for Various Integrated Simulations (JARVIS) database and is expected to be widely applicable for materials with multiple crystal systems. The proposed framework can discover multiple polycrystalline microstructures without compromising the optimal property values and saving significant computational time.

36 MATERIALS SCIENCE↗

Development of Explainable, Knowledge-Guided AI Models to Enhance the E3SM Land Model Development and Uncertainty Quantification

Focal Area(s): (2)Predictive modeling using AI techniques and AI-derived model components; use of AI and other tools to design a prediction system comprising of a hierarchy of models. (3) Insight gleaned from complex data (both observed and simulated) using AI, big data analytics, and other advanced methods, including explainable AI and physics- or knowledge- guided AI. Science Challenge: The Energy Exascale Earth System Model (E3SM) is a fully coupled, state-of-the-science Earth system model that uses code optimized for DOE's advanced computers to address the most critical scientific questions facing our nation and society (Golaz et al., 2019). The E3SM Land model (ELM) is designed to understand how the changes in terrestrial land surfaces will interact with other Earth system components and has been used to understand hydrologic cycles, biogeophysics, and ecosystem dynamics. In spite of great successes, the ELM has several known issues that restrain rapid improvements. For example, the ELM uses equilibrium models to simulate dynamic land-climate interactions and it requires long model spin-up time to identify suitable initial conditions for transient simulations. The ELM lacks built-in uncertainty mechanisms that can improve the robustness of model predictions. The ELM is a holistic, deterministic model system with a rigid design, and in many situations, it is hard to modify the ELM system to incorporate new theory/hypothesis and new data across scales to address emerging science problems (such as predicting the impacts of water cycle extremes). In addition, The ELM is technically optimized for traditional CPU-centric computers and it cannot fully utilize the current and incoming leadership computers for model simulations and uncertainty quantification (UQ). The success of artificial intelligence (AI) has inspired scientists to use AI models to discover intrinsic features from simulation data (Chattopadhyay et al., 2020) and observational data (Reichstein et al., 2019) to gain further process understanding of Earth science problems. However, autonomous AI model training through deep learning usually requires a huge amount of annotated data. To overcome the limitations from the data and computing resources, knowledge-guided AI models are necessary where human-knowledge is ingested in model construction (Banino et al., 2018) and training process (Silver et al., 2016) for efficient learning. Herein, we present a new way that leverages the process understanding from the ELM to guide AI model development for the ELM enhancement and UQ. We hope this study can inspire further Earth and environmental system model developments and transformations.

54 ENVIRONMENTAL SCIENCES↗

AutoFocus: AI/ML-driven real-time wavefront diagnostics to autonomously align and optimize X-ray optics

We present an integrated system that combines advanced wavefront diagnostics with artificial intelligence (AI) to automate and optimize X-ray optics at synchrotron beamlines. This system couples real-time wavefront sensing with AI-driven control algorithms to achieve precise beam alignment, stabilization, and performance optimization. A key feature is the use of multi-fidelity transfer learning, which enables knowledge gained from both real-world beamline optimizations and ultra-realistic digital twin simulations to be effectively applied to in situ optimization. By leveraging multi-objective bayesian optimization, the system continuously refines its performance, reducing optimization time and minimizing the need for manual adjustments. Designed for seamless deployment, it operates with existing beamline hardware and provides an intuitive graphical interface. Initial deployments at the advanced photon source beamlines have demonstrated its ability to enhance beam stability, improve reproducibility, and significantly streamline alignment procedures. This AI-enhanced control framework represents a significant step toward fully autonomous beamline operation in next-generation synchrotron facilities.

Rebuffi, Luca [Argonne National Laboratory (ANL), ↗

AI-assisted transport of radioactive ion beams

Beams of radioactive heavy ions allow researchers to study rare and unstable atomic nuclei, shedding light into the internal structure of exotic nuclei and on how chemical elements are formed in stars. However, the extraction and transport of radioactive beams rely on time-consuming expert-driven tuning methods, where hundreds of parameters are manually optimized. Here, in this study, we introduce a system that employs Artificial Intelligence (AI), specifically utilizing Bayesian Optimization, to assist in the transport process of radioactive beams. We apply our methodology to real-life scenarios showing advantages when compared with standard tuning methods. This AI-assisted approach can be extended to other radioactive beam facilities around the world to improve operational efficiency and enhance scientific output.

43 PARTICLE ACCELERATORS↗

AI to Automate ModEx for Optimal Predictive Improvement and Scientific Discovery

Focal Areas: Data acquisition and assimilation enabled by machine learning, AI, advanced experimental optimization, unsupervised learning, and hardware-related AI efforts; Predictive modeling through AI techniques and AI-derived model components; Using AI to design a hierarchical model prediction system consisting and model selection; and, Interrogating complex data (observed and simulated) using AI, big data analytics, and other advanced methods such as explainable AI and physics- or knowledge-guided AI.

54 ENVIRONMENTAL SCIENCES↗