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DOE OSTI2026

Crowdsourcing the Frontier: Advancing Hybrid Physics‐ML Climate Simulation via a $\$$50,000 Kaggle Competition

Subgrid machine-learning (machine learning [ML]) parameterizations have the potential to introduce a new generation of climate models that incorporate the effects of higher-resolution physics without incurring the prohibitive computational cost associated with more explicit physics-based simulations. However, important issues, ranging from online instability to inconsistent online performance, have limited their operational use for long-term climate projections. To more rapidly drive progress in solving these issues, domain scientists and ML researchers opened up the offline aspect of this problem to the broader ML and data science community with the release of ClimSim, a NeurIPS Data sets and Benchmarks publication, and an associated Kaggle competition. This paper reports on the downstream results of the Kaggle competition by coupling emulators inspired by the winning teams' architectures to an interactive climate model (including full cloud microphysics, a regime historically prone to online instability) and systematically evaluating their online performance. Our results demonstrate that online stability in the low-resolution real-geography setting is reproducible across multiple diverse architectures, which we consider a key milestone. All tested architectures exhibit strikingly similar offline and online biases, though their responses to architecture-agnostic design choices (e.g., expanding the list of input variables) can differ significantly. Multiple Kaggle-inspired architectures achieve state-of-the-art results on certain metrics such as zonal mean bias patterns and global Root Mean Squared Error, indicating that crowdsourcing the essence of the offline problem is one path to improving online performance in hybrid physics-AI climate simulation.

Environmental sciences↗

DOE OSTI2024

eGridGPT: Trustworthy AI in the Control Room

This report outlines the synergy between human decision making and generative artificial intelligence (GenAI), where GenAI supports power system operators by analyzing procedures, suggesting actions, simulating scenarios with physics-based digital twins, and recommending optimal decisions. This report is the first research effort to apply large language models (LLMs), a type of GenAI, in the power grid control room. The authors describe the Electric Grid Generative Pretrained Transformer (eGridGPT), an LLM that virtually assists system operators. Developed with cybersecurity and regulatory requirements in mind, eGridGPT represents an opportunity to responsibly evolve control room technologies to meet the needs of a rapidly changing grid. As an innovative concept, eGridGPT seeks to spearhead productive discussions about the advanced technologies in the control room of the future amid the transition to clean energy.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Xylem-dwelling pathogen unaffected by local xylem vessel network properties in grapevines ( Vitis spp.)

Abstract Background and aims Xylella fastidiosa (Xf) is the xylem-dwelling bacterium associated with Pierce’s disease (PD), which causes mortality in agriculturally important species, such as grapevine (Vitis vinifera). The development of PD symptoms in grapevines depends on the ability of Xf to produce cell-wall-degrading enzymes to break up intervessel pit membranes and systematically spread through the xylem vessel network. Our objective here was to investigate whether PD resistance could be mechanistically linked to xylem vessel network local connectivity. Methods We used high-resolution X-ray micro-computed tomography (microCT) imaging to identify and describe the type, area and spatial distribution of intervessel connections for six different grapevine genotypes from three genetic backgrounds, with varying resistance to PD (four PD resistant and two PD susceptible). Key results Our results suggest that PD resistance is unlikely to derive from local xylem network connectivity. The intervessel pit area (Ai) varied from 0.07 ± 0.01 mm2 mm−3 in Lenoir to 0.17 ± 0.03 mm2 mm−3 in Blanc do Bois, both PD resistant. Intervessel contact fraction (Cp) was not statically significant, but the two PD-susceptible genotypes, Syrah (0.056 ± 0.015) and Chardonnay (0.041 ± 0.013), were among the most highly connected vessel networks. Neither Ai nor Cp explained differences in PD resistance among the six genotypes. Bayesian re-analysis of our data shows moderate evidence against the effects of the traits analysed: Ai (BF01 = 4.88), mean vessel density (4.86), relay diameter (4.30), relay density (3.31) and solitary vessel proportion (3.19). Conclusions Our results show that radial and tangential xylem network connectivity is highly conserved within the six different Vitis genotypes we sampled. The way that Xf traverses the vessel network may limit the importance of local network properties to its spread and may confer greater importance on host biochemical responses.

Plant Sciences↗

DOE OSTI2021

Real-time streamflow forecasting: AI vs. Hydrologic insights

In this paper, we propose a set of simple benchmarks for the evaluation of data-based models for real-time streamflow forecasting, such as those developed with sophisticated Artificial Intelligence (AI) algorithms. The benchmarks are also data-based and provide context to judge incremental improvements in the performance metrics from the more complicated approaches. The benchmarks include temporal and spatial persistence, persistence corrected for baseflow and streamflow, as well as river distance weighted runoff obtained from space-time distributed rainfall. In the development of the benchmarks, we use basic hydrologic insights such as flow aggregation by the river network, scale-dependence in basin response, streamflow partitioning into quick flow and baseflow, water travel time, and rainfall averaging by the basin width function. The study uses 140 streamflow gauges in Iowa that cover a range of basin scales between 7 and 37,000 km 2 . The data cover 17 years. This work demonstrates that the proposed benchmarks can provide good performance according to several commonly used metrics. For example, streamflow forecasting at half of the test locations across years achieves a Kling-Gupta Efficiency (KGE) score of 0.6 or higher at one-day ahead lead time, and 20% of cases reach the KGE of 0.8 or higher. The proposed benchmarks are easy to implement and should prove useful for developers of data-based as well as physics-based hydrologic models and real-time data assimilation techniques.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

In Situ Inference for Earth System Predictability

Focal Area: Focal Area 3: Insight gleaned from complex simulated data using AI, big data analytics, and other advanced methods, including explainable AI and physics- or knowledge-guided AI. Science Challenge: An understanding of future evolution in precipitation extremes is critical to numerous DOE mission questions. Extreme events are by nature short time-scale events that are difficult to diagnose in available model data. Accurate modeling of extreme events necessarily requires high spatial resolution at the storm scale locally. However, the environment in which storms grow is dependent on global, remote, processes. These complex spatiotemporal relationships are impossible to diagnose at resolutions required to accurately model storms responsible for extreme precipitation. At exascale, climate simulations will produce results at fine enough resolution to investigate these relationships. However, the resulting data from these simulations will be far too large to save for post-simulation analysis. We advocate for fitting statistical models inside the simulations as they run, a context known as in situ, which will facilitate scientific investigations using the full fine-scale data stream. Figure 1 shows an example of the type of model we could consider, a Bayesian hierarchical spatial regression model. Precipitation extremes at each grid cell are modeled using extreme value distributions. Since extremes are rare, fitting models to individual grid cells can result in high variance and poor estimates. Instead, the model can be made more robust by smoothing the parameters of the extreme value model across space. Additionally, the parameters themselves can be functionally linked to other variables elsewhere in the simulation. Thus, we can use the fine-scale data to build more robust models for extremes that link extreme behavior to other climate patterns.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Performance of chatbots in queries concerning fundamental concepts in photochemistry

Abstract The advent of chatbots raises the possibility of a paradigm shift across society including the most technical of fields with regard to access to information, generation of knowledge, and dissemination of education and training. Photochemistry is a scientific endeavor with roots in chemistry and physics and branches that encompass diverse disciplines ranging from astronomy to zoology. Here, five chatbots have each been challenged with 13 photochemically relevant queries. The chatbots included ChatGPT 3.5, ChatGPT 4.0, Copilot, Gemini Advanced, and Meta AI. The queries encompassed fundamental concepts (e.g., “Why is the fluorescence spectrum typically the mirror image of the absorption spectrum?”), practical matters (e.g., “What is the inner filter effect and how to avoid it?”), philosophical matters (“Please create the most important photochemistry questions.”), and specific molecular features (e.g., “Why are azo dyes non‐fluorescent?”). The chatbots were moderately effective in answering queries concerning fundamental concepts in photochemistry but were glaringly deficient in specialized queries for dyes and fluorophores. In some instances, a correct response was embedded in verbose scientific nonsense whereas in others the entire response, while grammatically correct, was utterly meaningless. The unreliable accuracy makes present chatbots poorly suited for unaided educational purposes and highlights the importance of domain experts.

Taniguchi, Masahiko↗

DOE OSTI2023

An Inventory of AI-ready Benchmark Data for US Fires, Heatwaves, and Droughts

Extreme weather events, including fires, heatwaves, and droughts, have significant impacts on earth, environmental, and energy systems. Mechanistic and predictive understanding, as well as probabilistic risk assessment of these extreme weather events, are crucial for detecting, planning for, and responding to these extremes. Records of extreme weather events provide an important data source for understanding present and future extremes, but the existing data needs preprocessing before it can be used for analysis. Moreover, there are many nonstandard metrics defining the levels of severity or impacts of extremes. In this study, we compile a comprehensive benchmark data inventory of extreme weather events, including fires, heatwaves, and droughts. The dataset covers the period from 2001 to 2020 with a daily temporal resolution and a spatial resolution of 0.5°×0.5° (~55km×55km) over the continental United States (CONUS), and a spatial resolution of 1km × 1km over the Pacific Northwest (PNW) region, together with the co-located and relevant meteorological variables. By exploring and summarizing the spatial and temporal patterns of these extremes in various forms of marginal, conditional, and joint probability distributions, we gain a better understanding of the characteristics of climate extremes. The resulting AI/ML-ready data products can be readily applied to ML-based research, fostering and encouraging AI/ML research in the field of extreme weather. This study can contribute significantly to the advancement of extreme weather research, aiding researchers, policymakers, and practitioners in developing improved preparedness and response strategies to protect communities and ecosystems from the adverse impacts of extreme weather events. Usage Notes We presented a long term (2001-2020) and comprehensive data inventory of historical extreme events with daily temporal resolution covering the separate spatial extents of CONUS (0.5°×0.5°) and PNW(1km×1km) for various applications and studies. The dataset with 0.5°×0.5° resolution for CONUS can be used to help build more accurate climate models for the entire CONUS, which can help in understanding long-term climate trends, including changes in the frequency and intensity of extreme events, predicting future extreme events as well as understanding the implications of extreme events on society and the environment. The data can also be applied for risk accessment of the extremes. For example, ML/AI models can be developed to predict wildfire risk or forecast HWs by analyzing historical weather data, and past fires or heateave , allowing for early warnings and risk mitigation strategies. Using this dataset, AI-driven risk assessment models can also be built to identify vulnerable energy and utilities infrastructure, imrpove grid resilience and suggest adaptations to withstand extreme weather events. The high-resolution 1km×1km dataset ove PNW are advantageous for real-time, localized and detailed applications. It can enhance the accuracy of early warning systems for extreme weather events, helping authorities and communities prepare for and respond to disasters more effectively. For example, ML models can be developed to provide localized HW predictions for specific neighborhoods or cities, enabling residents and local emergency services to take targeted actions; the assessment of drought severity in specific communities or watersheds within the PNW can help local authorities manage water resources more effectively.

Lin, Xinming↗

DOE OSTI2025

Design-to-Deployment Continuum Platform for Microscopes and Computing Ecosystems

Science ecosystems with networked computing systems and physical instruments are increasingly being deployed with a goal to achieve the productivity promised by AI-supported remote automation. In support of these efforts, the virtual infrastructure twins (VITs) have been successfully utilized to develop the orchestration codes for these ecosystems without requiring physical access to expensive instruments, such as electron microscopes. Currently, the utility of such a VIT is severely limited by the computing capacity and capability of the computing system used as its host. Furthermore, codes developed on the VIT typically need to be transferred and refactored for production use, particularly, on high-performance systems with accelerators. In response, we develop a design-to-deployment continuum platform wherein a VIT runs natively on the ecosystem's own computing system, and thereby facilitates the continual in-situ testing and transition of codes for production use. Here, we describe the development and testing of software for remote microscope steering and GPU-based image reconstruction using this platform on a multi-GPU computing system networked to Nion microscopes. We demonstrate a continual transition of steering and reconstruction codes developed under VIT platform to production ecosystem deployment.

Al-Najjar, Anees [Oak Ridge National Laboratory (O↗

DOE OSTI2022

Artificial Intelligence/Machine Learning Technologies for Advanced Reactors (Workshop Summary Report)

A workshop on artificial intelligence and machine learning (AI/ML) for advanced reactors (AR) was held October 5-6, 2021. The workshop was to be attended in-person at ANL but COVID restrictions forced the workshop to go virtual. The objectives of the workshop were to identify the most promising AI/ML opportunities for improving advanced reactor design, optimizing plant performance, and enhancing economic competitiveness and to develop an understanding of the scientific, engineering and licensing challenges facing their application. The workshop planning committee included GAIN, EPRI and NEI and members of three national laboratories (ANL, INL, and ORNL). The workshop was attended by more than 200 individuals representing academic and scientific institutions and the nuclear power industry. The definition put forth for an AI/ML system was one that perceives its environment and takes actions that maximize its chance of achieving its goals. In this report AI/ML refers to next generation algorithms that include deep learning, statistical analysis and data analytics and associated scientific computing and their potential application to the design, licensing, operation and maintenance of ARs. These methods typically incorporate models built from process data and may also include data generated by simulations that represent the behavior of a system. The workshop was organized in response to the growing interest in application of AI/ML for improving the economic competitiveness of nuclear energy. Increasingly more resources are being allocated to investigating the benefits of AI/ML methods. The DOE created the Artificial Intelligence & Technology Office to promote their development. And within the Office of Nuclear Energy, resources have been allocated to explore and understand the potential benefits of AI/ML. Additionally, the national laboratories are strategically positioned with DOE computing facilities such as Summit, Perlmutter, Aurora and Frontier that support large-scale simulations, hybrid HPC models with AI surrogates, and the exploration of new types of generative models emerging from multi-model data streams and sources. The workshop was organized with members of the AR community to understand the effort and to identify the level of interest and progress in this emerging technology. The workshop discussions focused on identifying opportunities for AI/ML across diverse areas of the nuclear industry and identifying current scientific and engineering challenges for advanced reactors that might be addressed through transformational uses of AI/ML. Discussion panels focused on four high-interest technical domains for advanced reactors: design, maintenance and operations, energy storage, and materials. The results of those discussions are summarized in this report. This includes opportunities that were identified for exploiting AI techniques and methods to improve the efficacy and efficiency of reactor analysis and to improve the operation and optimization of advanced reactors. Advanced reactor developers expressed an interest in learning more about AI/ML methods and their application. This included understanding whether ML methods can provide an advantage over existing nonlinear data regression methods for collapsing high-fidelity simulation results into faster running models. A consensus emerged that AR advances planned for the next decade will benefit from the use of AI/ML tools. The need exists to understand and model complex systems across length scales and modalities. AI/ML is a tool for discovery that can yield a set of engineering principles for use by nuclear engineers, licensing bodies, and operators to solve problems in plant design, safety analyses, autonomous operation, and predictive maintenance. While AI/ML represents a new set of tools, an awareness by the nuclear community of the full potential is still in the early stages so there is a need to increase awareness. It appears that the wide-spread adoption of AI/ML tools for ARs would be facilitated by future educational workshops that describe foundational methods and capabilities and describe successful applications.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2026

Modeling Framework for Data Center

This chapter highlights the critical need for advanced modeling of data centers due to their rapidly increasing energy consumption and impact on grid reliability. Driven by the demand for AI applications, data centers are projected to consume a significant portion of US energy by 2028, putting stress on an already challenged power grid. The chapter emphasizes the importance of "fast" time-scale models to understand the dynamic interactions between data centers and the grid, especially given the rapid power fluctuations of AI workloads. It outlines a modeling framework that includes both offline and real-time EMT domain simulations, detailing the necessary representations for various components like utility interfaces, transformers, IT loads, UPS, cooling loads, Battery Energy Storage Systems (BESS), generators, protection systems, and higher-level control systems. While standard simulation tools like PSCAD offer basic models, custom development is often required to accurately capture the unique and fast-changing behaviors of modern data centers. The chapter also discusses key metrics and test cases for validating these models, focusing on transient load responses, protection relay coordination, and demand flexibility. Finally, it addresses the challenges of modeling large-scale data centers, such as computational complexity and the trade-off between model fidelity and practicality, suggesting hybrid modeling approaches as a solution. The overarching goal is to create a robust framework that helps assess data center impacts on grid stability, identify vulnerabilities, and inform the development of standards for reliable integration of these large loads into the bulk power system.

25 ENERGY STORAGE↗

DOE OSTI2024

SDYN-GANs: Adversarial learning methods for multistep generative models for general order stochastic dynamics

We introduce adversarial learning methods for data-driven generative modeling of dynamics of nth-order stochastic systems. Our approach builds on Generative Adversarial Networks (GANs) with generative model classes based on stable m-step stochastic numerical integrators. From observations of trajectory samples, we introduce methods for learning long-time predictors and stable representations of the dynamics. Our approaches use discriminators based on Maximum Mean Discrepancy (MMD), training protocols using both conditional and marginal distributions, and methods for learning dynamic responses over different time-scales. We show how our approaches can be used for modeling physical systems to learn force-laws, damping coefficients, and noise-related parameters. Our adversarial learning approaches provide methods for obtaining stable generative models for dynamic tasks including long-time prediction and developing simulations for stochastic systems.

• Artificial intelligence (AI) / machine learning ↗

DOE OSTI2020

Automated Integration of Continental-Scale Observations in Near-Real Time for Simulation and Analysis of Biosphere–Atmosphere Interactions

The National Ecological Observatory Network (NEON) is a continental-scale observatory with sites across the US collecting standardized ecological observations that will operate for multiple decades. To maximize the utility of NEON data, we envision edge computing systems that gather, calibrate, aggregate, and ingest measurements in an integrated fashion. Edge systems will employ machine learning methods to cross-calibrate, gap-fill and provision data in near-real time to the NEON Data Portal and to High Performance Computing (HPC) systems, running ensembles of Earth system models (ESMs) that assimilate the data. For the first time gridded EC data products and response functions promise to offset pervasive observational biases through evaluating, benchmarking, optimizing parameters, and training new machine learning parameterizations within ESMs all at the same model-grid scale. Leveraging open-source software for EC data analysis, we are already building software infrastructure for integration of near-real time data streams into the International Land Model Benchmarking (ILAMB) package for use by the wider research community. We will present a perspective on the design and integration of end-to-end infrastructure for data acquisition, edge computing, HPC simulation, analysis, and validation, where Artificial Intelligence (AI) approaches are used throughout the distributed workflow to improve accuracy and computational performance.

Durden, David J.↗

DOE OSTI2025

Emulation of Synaptic Plasticity in WO 3 ‐Based Ion‐Gated Transistors

Neuromorphic systems, inspired by the human brain, promise significant advancements in computational efficiency and power consumption by integrating processing and memory functions, thereby addressing the von Neumann bottleneck. This paper explores the synaptic plasticity of a WO3-based ion-gated transistor (IGT) in [EMIM][TFSI] and a 0.1 mol L −1 LiTFSI in [EMIM][TFSI] for neuromorphic computing applications. Cyclic voltammetry (CV), transistor characteristics, and atomic force microscopy (AFM) force–distance (FD) profiling analyses reveal that Li + brings about ion intercalation, together with higher mobility and conductance, and slower response time (τ). WO 3 IGTs exhibit spike amplitude-dependent plasticity (SADP), spike number-dependent plasticity (SNDP), spike duration-dependent plasticity (SDDP), frequency-dependent plasticity (FDP), and paired-pulse facilitation (PPF), which are all crucial for mimicking biological synaptic functions and understanding how to achieve different types of plasticity in the same IGT. The findings underscore the importance of selecting the appropriate ionic medium to optimize the performance of synaptic transistors, enabling the development of neuromorphic systems capable of adaptive learning and real-time processing, which are essential for applications in artificial intelligence (AI).

36 MATERIALS SCIENCE↗

DOE OSTI2023

Applying the Kalman filter particle method to strange and open charm hadron reconstruction in the STAR experiment

Here, we apply KF Particle, a Kalman Filter package for secondary vertex finding and fitting, to strange and open charm hadron reconstruction in heavy-ion collisions in the STAR experiment. Compared to the conventional helix swimming method used in STAR, the KF Particle method improves the reconstructed Λ, Ω and $D$ 0 significance considerably. At the same time, we demonstrate that Monte Carlo simulation with the STAR detector responses can well reproduce the topological variable distributions reconstructed in real data using the KF Particle method, therefore retaining good control on the reconstruction efficiency uncertainties for strange and open charm hadrons measurements in heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

2023 Annual Merit Review Vehicle Technologies Office Results Report

The 2023 U.S. Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy's (EERE) Vehicle Technologies Office (VTO) Annual Merit Review (AMR) was held June 12-15, 2023, as a hybrid event with in-person and virtual attendance. The review encompassed work done by VTO: 257 individual activities were reviewed by 266 reviewers. Exactly 991 individual review responses were received for the VTO technical reviews. The objective of the meeting was to review the accomplishments and plans for VTO over the previous 12 months, and provide an opportunity for industry, government, and academia to give inputs to DOE with a structured and formal methodology. The meeting also provided attendees with a virtual forum for interaction and technology information transfer.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

Early detection and uncertainty quantification of rapid sea-level rise from Antarctica

Focal Areas: (i) classification and/or anomaly detection methods applied towards identifying critical climate system thresholds; improved emulator design for (ii) reducing computational costs relative to full-physics models and (iii) improved uncertainty quantification workflows. Rationale: The evolution of the Antarctic ice sheet in response to climate change remains the single largest uncertainty in projecting future sea-level rise (SLR), with risk-averse projections for 2100 spanning between zero and a half meter. During the past decade, DOE has made substantial investments in new ice sheet and Earth system models needed to improve both understanding and predictive capability in this area. Yet major challenges remain, including better understanding when and under what circumstances significant increases in SLR from Antarctica may be initiated and better quantifying uncertainties in model-based SLR projections. Here, we discuss the potential for transformative advances in these areas through the application of machine learning and artificial intelligence (ML and AI, respectively).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Measurement of the azimuthal anisotropy of charged particles in sNN=5.36TeV O16+O16 and Ne20+Ne20 collisions with the ATLAS detector

This paper presents the first measurements of the azimuthal anisotropy coefficients , which quantify the -order Fourier modulation of charged-particle azimuthal distributions, for in and collisions recorded with the ATLAS detector at the CERN Large Hadron Collider in 2025. The coefficients are measured as a function of transverse momentum ( ), collision centrality, and event multiplicity. They are extracted using two complementary methods: two-particle correlations with a template-fit subtraction of short-range nonflow contributions, and four-particle subevent cumulants, which intrinsically suppress nonflow effects and provide sensitivity to flow fluctuations. The results show a clear hierarchy and a nonmonotonic dependence on , reaching a maximum around , consistent with trends observed in heavy-ion collisions. Detailed comparisons between the two collision systems reveal an enhanced in central collisions, consistent with theory expectations based on the predicted prolate deformation of neon nuclei, in contrast to the slightly tetrahedral structure predicted for oxygen. The four-particle cumulant results highlight strong event-by-event fluctuations and provide the greatest sensitivity to nuclear shape effects. These measurements can place new constraints on the initial geometry and the hydrodynamic response in light-ion collisions, offering valuable input for models of nuclear structure.

Aad, G↗

DOE OSTI2024

A Framework for Addressing Hydropower Modeling Gaps in Electric Grid Planning and Operational Studies [Slides]

Realistic representation of hydropower in power system planning and operation studies is extremely important as it helps in avoiding under/over-estimation of the services the hydro power units can provide. A framework and tools have been developed to account for hydrological conditions and modify power system models accordingly. For example, HyDat – data and AI driven platform, that provides that data required for editing the power system model files Collaborative effort with V&R Energy. Also, development of POM based tools have been performed, a) Tool1: editing .raw files with realistic current and maximum hydrogeneration and redispatch of other units, and b) Tool2: Editing .dyr files to represent water head, current and maximum generation. Finally the framework, HASP framework combines HyDat and V&R energy tools to produce modified power system model files. Key Take-away points from contingency analysis studies include a) the number of critical contingencies increases as the water levels are reduced (70%>75%>80%), and b) both the extent and the quality of dynamic response of the Hydropower unit is different with varying water head levels.

13 HYDRO ENERGY↗