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DOE OSTI2025

Method to simultaneously facilitate all jet physics tasks

Machine learning has become an essential tool in jet physics. Due to their complex, high-dimensional nature, jets can be explored holistically by neural networks in ways that are not possible manually. However, innovations in all areas of jet physics are proceeding in parallel. We show that specially constructed machine learning models trained for a specific jet classification task can improve the accuracy, precision, or speed of all other jet physics tasks. This is demonstrated by training on a particular multiclass generation and classification task and then using the learned representation for different generation and classification tasks, for datasets with a different (full) detector simulation, for jets from a different collision system ($pp$ versus $ep$), for generative models, for likelihood ratio estimation, and for anomaly detection. We consider our omnilearn approach thus as a jet-physics foundation model. It is made publicly available for use in any area where state-of-the-art precision is required for analyses involving jets and their substructure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Grey-Box System Identification of Grid-Forming Inverters

This paper demonstrates the use of grey-box system identification methods for simplifying and understanding the nonlinear power dynamics of grid-forming inverters (GFMs). The power and frequency outputs of complex high-order GFM models are fed into system identification software in order to fit them to a predetermined LTI system and learn system parameters such as (synthetic) inertia and droop constants. The same process is then run for a high-order synchronous generator model, and the outputs are fit to the same set of LTI equations. Simulation of a network of GFM inverters with diverse control architecture is also performed for the same process. The intent is threefold: first, to demonstrate the appropriateness of unified LTI models for describing the power and frequency dynamics of individual resources and connected networks, in order to facilitate analysis of larger heterogeneous networked systems; second, to discover the relationship between internal control parameters of GFMs and their externally observed values; and third, to validate that grey-box data-driven system identification techniques can be a valuable tool to discover the values of important parameters in the absence of explicit vendor models.

analytical models↗
DOE OSTI2020

The ASHRAE Great Energy Predictor III competition: Overview and results

In late 2019, ASHRAE hosted the Great Energy Predictor III (GEPIII) machine learning competition on the Kaggle platform. This launch marked the third energy prediction competition from ASHRAE and the first since the mid-1990s. In this updated version, the competitors were provided with over 20 million points of training data from 2,380 energy meters collected for 1,448 buildings from 16 sources. This competition’s overall objective was to find the most accurate modeling solutions for the prediction of over 41 million private and public test data points. Furthermore, the competition had 4,370 participants, split across 3,614 teams from 94 countries who submitted 39,403 predictions. In addition to the top five winning workflows, the competitors publicly shared 415 reproducible online machine learning workflow examples (notebooks), including over 40 additional, full solutions. This paper gives a high-level overview of the competition preparation and dataset, competitors and their discussions, machine learning workflows and models generated, winners and their submissions, discussion of lessons learned, and competition outputs and next steps. The most popular and accurate machine learning workflows used large ensembles of mostly gradient boosting tree models, such as LightGBM. Similar to the first predictor competition, preprocessing of the data sets emerged as a key differentiator.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Dark Energy Survey Year 3 Results: Measuring the Survey Transfer Function with Balrog

Abstract We describe an updated calibration and diagnostic framework, Balrog , used to directly sample the selection and photometric biases of the Dark Energy Survey (DES) Year 3 (Y3) data set. We systematically inject onto the single-epoch images of a random 20% subset of the DES footprint an ensemble of nearly 30 million realistic galaxy models derived from DES Deep Field observations. These augmented images are analyzed in parallel with the original data to automatically inherit measurement systematics that are often too difficult to capture with generative models. The resulting object catalog is a Monte Carlo sampling of the DES transfer function and is used as a powerful diagnostic and calibration tool for a variety of DES Y3 science, particularly for the calibration of the photometric redshifts of distant “source” galaxies and magnification biases of nearer “lens” galaxies. The recovered Balrog injections are shown to closely match the photometric property distributions of the Y3 GOLD catalog, particularly in color, and capture the number density fluctuations from observing conditions of the real data within 1% for a typical galaxy sample. We find that Y3 colors are extremely well calibrated, typically within ∼1–8 mmag, but for a small subset of objects, we detect significant magnitude biases correlated with large overestimates of the injected object size due to proximity effects and blending. We discuss approaches to extend the current methodology to capture more aspects of the transfer function and reach full coverage of the survey footprint for future analyses.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

No Galaxy Left Behind: Measuring the Transfer Function of the Dark Energy Survey with Balrog

In this dissertation, we describe a calibration and diagnostic framework called Balrog which was used to directly sample the selection and photometric biases of the Dark Energy Survey (DES) Year 3 (Y3) dataset. We systematically inject onto the single-epoch images of a random 20% subset of the DES footprint an ensemble of nearly 30 million realistic galaxy models derived from DES Deep Field observations. These augmented images are analyzed in parallel with the original data to automatically inherit measurement systematics that are often too difficult to capture with traditional generative models. The resulting object catalog is a Monte Carlo sampling of the DES transfer function and is used as a powerful diagnostic and calibration tool for a variety of DES Y3 science, particularly for the calibration of the photometric redshifts of distant "source" galaxies and magnification biases of nearer "lens" galaxies. The recovered Balrog injections are shown to closely match the photometric property distributions of the fiducial Y3 GOLD catalog, particularly in color, and capture the number density fluctuations from observing conditions of the real data within 1% for a typical galaxy sample. We find that Y3 colors are extremely well calibrated, typically within ~1-8 millimagnitudes, but for a small subset of objects we detect significant magnitude biases correlated with large overestimates of the injected object size due to proximity effects and blending. Finally, we discuss approaches to extend the current methodology to capture more aspects of the transfer function for future analyses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Quick-and-Easy Validation of Protein–Ligand Binding Models Using Fragment-Based Semiempirical Quantum Chemistry

Electronic structure calculations in enzymes converge very slowly with respect to the size of the model region that is described using quantum mechanics (QM), requiring hundreds of atoms to obtain converged results and exhibiting substantial sensitivity (at least in smaller models) to which amino acids are included in the QM region. As such, there is considerable interest in developing automated procedures to construct a QM model region based on well-defined criteria. However, testing such procedures is burdensome due to the cost of large-scale electronic structure calculations. Here, we show that semiempirical methods can be used as alternatives to density functional theory (DFT) to assess convergence in sequences of models generated by various automated protocols. The cost of these convergence tests is reduced even further by means of a many-body expansion. We use this approach to examine convergence (with respect to model size) of protein–ligand binding energies. Fragment-based semiempirical calculations afford well-converged interaction energies in a tiny fraction of the cost required for DFT calculations. Two-body interactions between the ligand and single-residue amino acid fragments afford a low-cost way to construct a “QM-informed” enzyme model of reduced size, furnishing an automatable active-site model-building procedure. This provides a streamlined, user-friendly approach for constructing ligand binding-site models that needs neither a priori information nor manual adjustments. Extension to model-building for thermochemical calculations should be straightforward.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Self-Supervised Anomaly Detection via Neural Autoregressive Flows with Active Learning

Many self-supervised methods have been proposed with the target of image anomaly detection. These methods often rely on the paradigm of data augmentation with predefined transformations such as flipping, cropping, and rotations. However, it is not straightforward to apply these techniques for non-image data, such as time series or tabular data, while the performance of the existing deep approaches has been under our expectation on tasks beyond images. In this work, we propose a novel active learning (AL) scheme that relied on neural autoregressive flows (NAF) for self-supervised anomaly detection, specifically on small-scale data. Unlike other generative models such as GANs or VAEs, flow-based models allow to explicitly learn the probability density and thus can assign accurate likelihoods to normal data which makes it usable to detect anomalies. The proposed NAF-AL method is achieved by efficiently generating random samples from latent space and transforming them into feature space along with likelihoods via invertible mapping. The samples with lower likelihoods are selected and further checked by outlier detection using Mahalanobis distance. The augmented samples incorporating with normal samples are used for training a better detector so as to approach decision boundaries. Compared with random transformations, NAF-AL can be interpreted as a likelihood-oriented data augmentation that is more efficient and robust. Extensive experiments show that our approach outperforms existing baselines on multiple time series and tabular datasets, and a real-world application in advanced manufacturing, with significant improvement on anomaly detection accuracy and robustness over the state-of-the-art.

Zhang, Jiaxin↗
DOE OSTI2026

CaloTrilogy: Toward a Breakthrough in One-Step, End-to-End, Physics-Guided Shower Generation for Modern Calorimeters

High-precision calorimeter simulation at current and future colliders imposes rapidly growing computational demands, motivating the development of machine-learning surrogates for traditional Monte Carlo tools such as Geant4. Flow matching and diffusion-based generative models have become leading approaches for high-dimensional fast simulation because of their sample quality, but typically require ${\cal O}(100)$ function evaluations at inference and often rely on auxiliary networks to constrain global observables, compromising streamlined end-to-end generation. We introduce a unified framework that improves the balance between speed, shower quality, and physics fidelity. The method combines: (i) an average velocity field integrator that enables sampling in one or a few evaluations; (ii) a learned generative prior in shower space, constructed from data rather than random noise; and (iii) physics-guided loss terms that impose inductive biases on key observables during training. These elements are training time regularizers, preserving end-to-end inference with no additional cost. With only one or a few evaluation steps, the model achieves shower quality competitive with state-of-the-art flow and diffusion approaches, tested on several public high granularity calorimeter datasets. The results demonstrate inter-layer shower structure consistent with the underlying physics, providing a strong candidate for future fast simulation workflows.

Jiang, Cheng [Edinburgh U.]↗
DOE OSTI2021

Molecular insights into the complex mechanics of plant epidermal cell walls

Computational analysis of cell walls Layers of intertwined fibers make up plant cell walls. The various types of fibers respond differently to deformation. Cellulose microfibrils, for example, can stretch or curve, changing their end-to-end length, and can also slide past each other, reorient relative directions, and bundle with neighboring microfibrils. Zhang et al. developed a computational model based on observations of onion skin epidermis that describes how these complex changes in space govern cell wall mechanics. The results inform ways to engineer multifunctional fibrous materials. Science , this issue p. 706

Science & Technology - Other Topics↗
DOE OSTI2025

PyARC Status Report: New Integrations and Upgrades to the Fast Reactor Analysis Workflow Management Tool

PyARC was initially developed as an open source tool to support fast reactor analyses using the Argonne Reactor Computation (ARC) code suite as a part of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Workbench initiative in FY17. The goal of this initiative is to provide a common user interface for model generation, real-time validation, execution, output processing, and visualization for all integrated codes. This is accomplished through the reliance on tools available in the Workbench framework and runtime environment. While initially developed to support the ARC codes, PyARC was extended in FY22 to wrap other NEAMS and non-ARC codes, including Griffin and OpenMC, in the supported other neutronics workflows, and support users in the adoption of NEAMS-supported high fidelity analysis codes. Most recently, NUBOW-3D, a recently adopted ARC code, was integrated to support reactor bowing calculations as well. Integration of these codes into the NEAMS Workbench directly benefits the advanced reactor modeling community by: • Providing a set of controlled, maintained, documented and validated scripts to generate inputs, which promotes best practices, reduces the learning curve, and facilitates project collaboration. • Improving the user experience: the Workbench interface provides assistance for building an input through auto-completion, real-time validation, document navigation, and geometry and results visualization. • Automating complex calculations and workflows for reactor analysis. • Helping users transition to using high-fidelity NEAMS codes along-side the ARC codes. In FY22, a progress report was published that described the state of each of the tools integrated into PyARC. Since then, there have been many enhancements and upgrades to the existing integrations as well as entirely new code integrations as well. This report details all new integrations and major developments in PyARC since the version 2.0.0 release highlighted in the FY22 report.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

An adaptive adversarial domain adaptation approach for corn yield prediction

Recently, statistical machine learning and deep learning methods have been widely explored for corn yield prediction. Though successful, machine learning models generated within a specific spatial domain often lose their validity when directly applied to new regions. To address this issue, we designed an unsupervised adaptive domain adversarial neural network (ADANN). Specifically, through domain adversarial training, the ADANN model reduced the impact of domain shift by projecting data from different domains into the same subspace. Also, the ADANN model was designed to be trained in an adaptive way, which guaranteed the model can learn the domain-invariant features and perform accurate yield prediction simultaneously. Informative variables including time-series vegetation indices and sequential weather observations were first collected from multiple data sources and aggregated to the county level. Then, we trained the ADANN model with the extracted features and corresponding reported county-level corn yield from the U.S. Department of Agriculture (USDA). Finally, the trained model was evaluated in four testing years 2016–2019. The U.S. corn belt was used as the study area and counties under study were grouped into two diverse ecological regions. Overall, the experimental results showed that the developed ADANN model had better performance than three other state-of-the-art machine learning models in both local experiments (train and test in the same region) and transfer experiments (train and test in different regions). As the first study using adversarial learning for crop yield prediction, this research demonstrates a novel solution for improving model transferability on crop yield prediction.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Prediction of chronic kidney disease progression using recurrent neural network and electronic health records

Chronic kidney disease (CKD) is a progressive loss in kidney function. Early detection of patients who will progress to late-stage CKD is of paramount importance for patient care. To address this, we develop a pipeline to process longitudinal electronic heath records (EHRs) and construct recurrent neural network (RNN) models to predict CKD progression from stages II/III to stages IV/V. The RNN model generates predictions based on time-series records of patients, including repeated lab tests and other clinical variables. Our investigation reveals that using a single variable, the recorded estimated glomerular filtration rate (eGFR) over time, the RNN model achieves an average area under the receiver operating characteristic curve (AUROC) of 0.957 for predicting future CKD progression. When additional clinical variables, such as demographics, vital information, lab test results, and health behaviors, are incorporated, the average AUROC increases to 0.967. In both scenarios, the standard deviation of the AUROC across cross-validation trials is less than 0.01, indicating a stable and high prediction accuracy. Our analysis results demonstrate the proposed RNN model outperforms existing standard approaches, including static and dynamic Cox proportional hazards models, random forest, and LightGBM. The utilization of the RNN model and the time-series data of previous eGFR measurements underscores its potential as a straightforward and effective tool for assessing the clinical risk of CKD patients concerning their disease progression.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Integrated Dynamic Facade Control with an Agent-based Architecture for Commercial Buildings

Dynamic façades have significant technical potential to minimize heating, cooling, and lighting energy use and peak electric demand in the perimeter zone of commercial buildings, but the performance of these systems is reliant on being able to balance complex trade-offs between solar control, daylight admission, comfort, and view over the life of the installation. As the context for controllable energy-efficiency technologies grows more complex with the increased use of intermittent renewable energy resources on the grid, it has become increasingly important to look ahead towards more advanced approaches to integrated systems control in order to achieve optimum life-cycle performance at a lower cost. This study examines the feasibility of a model predictive control system for low-cost autonomous dynamic façades. A system architecture designed around lightweight, simple agents is proposed. The architecture accommodates whole building and grid level demands through its modular, hierarchical approach. Automatically-generated models for computing window heat gains, daylight illuminance, and discomfort glare are described. The open source Modelica and JModelica software tools were used to determine the optimum state of control given inputs of window heat gains and lighting loads for a 24-hour optimization horizon. Penalty functions for glare and view/ daylight quality were implemented as constraints. The control system was tested on a low-power controller (1.4 GHz single core with 2 GB of RAM) to evaluate feasibility. The target platform is a low-cost ($35/unit) embedded controller with 1.2 GHz dual-core cpu and 1 GB of RAM. Configuration and commissioning of the curtainwall unit was designed to be largely plug and play with minimal inputs required by the manufacturer through a web-based user interface. An example application was used to demonstrate optimal control of a three-zone electrochromic window for a south-facing zone. The overall approach was deemed to be promising. Further engineering is required to enable scalable, turnkey solutions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Generative learning of densities on manifolds

A generative modeling framework is proposed that combines diffusion models and manifold learning to efficiently sample data densities on manifolds. The approach utilizes Diffusion Maps to uncover possible low-dimensional underlying (latent) spaces in the high-dimensional data (ambient) space. Two approaches for sampling from the latent data density are described. The first is a score-based diffusion model, which is trained to map a standard normal distribution to the latent data distribution using a neural network. The second one involves solving an Itô stochastic differential equation in the latent space. Additional realizations of the data are generated by lifting the samples back to the ambient space using Double Diffusion Maps , a recently introduced technique typically employed in studying dynamical system reduction; here the focus lies in sampling densities rather than system dynamics. The proposed approaches enable sampling high dimensional data densities restricted to low-dimensional, a priori unknown manifolds. The efficacy of the proposed framework is demonstrated through a benchmark problem and a material with multiscale structure.

Double diffusion maps↗
DOE OSTI2020

Calibrating Synchronous-Generator-Interfaced DG Models in Microgrids Using Multiple Event Data

Microgrids, consisting of distributed generators (DGs), loads, and energy storage systems, play an important role in future smart grids. In order to evaluate how microgrids operate and their dynamic response, it is necessary to develop accurate dynamic models of DGs in microgrids. This paper proposes a systematic method to calibrate synchronous-generator-interfaced DG models. Challenges associated with model validation in microgrids are analyzed. Underlying parameters are categorized into two groups, i.e., the steady-state parameters and time constants, which are estimated in two successive stages using multiple event data. This methodology ensures that the validated model with the estimated parameters are applicable for all events. A modified unscented Kalman filter (UKF) is proposed to deal with the cases in which measurement of power angle is unavailable. The effectiveness of the proposed method is validated using field test data of a 2.6 MVA diesel generator in a real microgrid.

Wang, Zhiwen↗
DOE OSTI2020

Global adjoint tomography—model GLAD-M25

SUMMARY Building on global adjoint tomography model GLAD-M15, we present transversely isotropic global model GLAD-M25, which is the result of 10 quasi-Newton tomographic iterations with an earthquake database consisting of 1480 events in the magnitude range 5.5 ≤ Mw ≤ 7.2, an almost sixfold increase over the first-generation model. We calculated fully 3-D synthetic seismograms with a shortest period of 17 s based on a GPU-accelerated spectral-element wave propagation solver which accommodates effects due to 3-D anelastic crust and mantle structure, topography and bathymetry, the ocean load, ellipticity, rotation and self-gravitation. We used an adjoint-state method to calculate Fréchet derivatives in 3-D anelastic Earth models facilitated by a parsimonious storage algorithm. The simulations were performed on the Cray XK7 ‘Titan’ and the IBM Power 9 ‘Summit’ at the Oak Ridge Leadership Computing Facility. We quantitatively evaluated GLAD-M25 by assessing misfit reductions and traveltime anomaly histograms in 12 measurement categories. We performed similar assessments for a held-out data set consisting of 360 earthquakes, with results comparable to the actual inversion. We highlight the new model for a variety of plumes and subduction zones.

58 GEOSCIENCES↗
DOE OSTI2025

Toward Understanding the Differences between Mesoscale and Large-Eddy Simulations of Tropical Cyclones

In this work, we investigate the ability of mesoscale and large-eddy simulation (LES) model configurations to predict the mean wind speed profile within the boundary layer of tropical cyclones (TCs). To this end, we perform idealized simulations of five hypothetical intense storms ranging from categories 1 to 5 on the Saffir–Simpson scale and extract time-averaged quantities near the eyewall region. We compare the model-generated data against mean wind speed profiles compiled from dropsondes launched from reconnaissance aircraft operating in the North Atlantic basin. Our analysis shows that mesoscale- and LES-generated mean wind fields display important differences in the boundary layer, including the magnitude of shear as well as the height where their low-level wind speed maxima are located. In addition, a comparison between the two model configurations with the dropsonde data shows that both modeling approaches are unable to capture the typical structure of mean winds in the lower part of the TC boundary layer (10–500 m), calling into question the use of simulations of near-axisymmetric storms for investigating the wind structure of past events. To better understand these differences, we conduct a momentum-budget analysis and show that modeled turbulent fluxes are underestimated in the mesoscale boundary layer parameterization compared to the LES model. Based on the analysis of the horizontal turbulent fluxes and their potential impact on mean flow quantities, a TC-specific boundary layer parameterization may be needed.

17 WIND ENERGY↗
DOE OSTI2026

How Frequent Will the Rarest Daily Rainfall Records of Hurricane Ida’s Remnants Be in the Future?

Abstract Gaining continued insights into the impact of global warming on the occurrence of hurricane-associated intense record downpours is essential for building climate resilient communities. This study investigates projected future changes in extreme rainfall over the Northeast United States, as represented by extreme daily amounts during Hurricane Ida in 2021. We used historical control simulations of Weather Research and Forecasting (WRF) Model generated from 40 years of weather events (1980–2014, 12 km) forced by the fifth generation European Centre for Medium-Range Weather Forecasts atmospheric reanalysis. These simulations are thermodynamically modified (2060–2100) via an imposed warming for the high-emission scenario of shared socioeconomic pathway (SSP585) from a range of general circulation models. Ground observations from the Global Historical Climatology Network (1950–2014) and WRF simulations (historical, 1980–2014, and future, 2060–2100) are integrated into a nonstationary generalized extreme value (GEV) framework to assess the frequency of Ida’s heaviest daily rain rates under the SSP585 scenario. Results show that Ida’s daily maximum rainfall recorded at different observation locations was higher than the single highest September daily maximum observed (1950–2014) for 5 out of 17 stations (∼30% of the stations). Ida-like extreme daily rain rates are projected to be, on average, more than 2 times more likely to occur at the end of the century in the simulations (with some regions as high as 5 times). This work demonstrates that integrating a high-resolution atmospheric model’s present-day and thermodynamically modified future simulations along with ground observations, within a nonstationary statistical framework, is crucial for understanding changing characteristics of extreme weather events. Significance Statement Daily scale extreme precipitation is expected to become more frequent and severe, as evidenced by observations and model simulations. While it is important to investigate how these intensifying heavy rainfall events affect current engineering standards, fewer studies have contextualized how warming impacts the most extreme rainfall from a single storm event relative to historical heavy downpours. In this study, we focused on the daily extreme rainfall associated with the extratropical transition of Hurricane Ida (2021), particularly over the northeastern United States—some of which exceeded the commonly used hydrologic design criteria for a 100-yr storm. Using a high-resolution atmospheric model simulation, we investigated how continued warming may influence the frequency of such daily rain rates. Under a high-emission scenario, these events are projected to become up to 5 times more likely at the end of the twenty-first century.

Dollan, Ishrat J↗