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DOE OSTI2026

A Systematic Review and Integrated Approach to Modeling of Aging Utility Scale PV Systems

The growing deployment of utility-scale photovoltaic (PV) systems has increased the importance of techno-economic modeling operational photovoltaic (PV) systems for predicting energy yield, optimizing asset management, and informing financial decisions. Through a systematic review of literature and current industry practices, we review the different common modeling practices of a system's configuration and age, performance and degradation, operation and maintenance (O&M), while also focusing on specific considerations for repowering, revamping, and decommissioning. Building on the synthesis, we develop a structured framework for techno-economic modeling of operating PV systems that integrate performance and degradation analysis, a decommissioning and repowering cost model that estimates the system's end-of-life costs to reduce uncertainty quantifications and improve consistency across the sector. This research contributes to improved modeling methodologies and potentially to reduced financial performance requirements by providing practitioners with input resources and practical approaches to estimate performance, degradation, and costs associated with continued operation, revamping, repowering, or decommissioning decisions.

14 SOLAR ENERGY↗

DOE OSTI2020

The TRANSCEND University Consortium: Theme 2 - Site Decommissioning, Deconstruction and Remediation - 20329

This paper will discuss the aims, objectives and progress to-date under Theme 2 of the TRANSCEND consortium project: Site decommissioning, deconstruction and remediation. Decommissioning nuclear sites involves waste retrieval, decontamination, deconstruction and, where necessary, containment and/or remediation of the remaining structure and surrounding land. Critical to management of these processes is limiting radiation exposure for the workforce, restricting the spread of radionuclides in groundwater, surface water and airborne particulates, and minimising the volume of contaminated waste for disposal. The aim of Theme 2 research is to develop new technologies for monitoring, remediation and containment that serve to minimise the volume of radioactively contaminated waste for disposal, for application prior to, during and after retrieval, deconstruction and decontamination operations. Prior research, conducted under the previous DISTINCTIVE project, demonstrated that colloidal silica grout can penetrate low permeability materials (including cement) for hydraulic barrier formation, and improved sorption capacity. The silica grout can be injected at surface using extremely small (potentially gravity-driven) fluid pressures, without the need for borehole drilling. Current work is investigating the erodibility of silica-grouted soils for inhibition of airborne and water-borne particulates as well as enhancing the grout's sorption capacity by addition of other materials to provide a chemical, as well as hydraulic, barrier to subsurface migration. EK remediation uses low voltage DC current to control migration of contaminants in porous media as well as to remove or degrade them. Researchers in the consortium have already demonstrated that low-energy ex-situ EK techniques can be used to provide remediation and volume minimisation for AWE legacy wastes in the UK. Under the current project researchers are building EK test cells containing simulated site materials at laboratory and intermediate(m)-scales to: remove, focus or degrade contaminants (remediation or waste minimisation); and direct subsurface water, chemical and colloid flow (fencing/containment or forced migration). This lab-based research is being informed by numerical models of EK processes that can subsequently be used to design full-scale on-site applications by nuclear site holders. Research under theme 2 of TRANSCEND will ultimately combine novel non-invasive detection technologies with EK techniques and colloidal silica grout barriers, to optimise the containment of radionuclide contamination in soils. Thus, allowing us to detect in-situ contamination, mobilise it to a selected location and grout it in-situ, prior to the initiation of decommissioning and deconstruction operations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

ResStock Dataset 2024.1 Documentation

Public ResStock datasets provide credible, relevant, and accessible information on energy use and related non-energy metrics to a variety of stakeholders in the residential buildings space. The current public datasets include baseline building characteristics, timeseries (15-minute) energy consumption, and timeseries carbon emissions for the baseline (existing) U.S. housing stock and the U.S. housing stock with 10 "what-if" energy measure packages applied. This report documents a new public ResStock dataset to complement and build upon the existing public datasets. This dataset is specifically intended to be a resource for state and local decision-makers considering options for energy retrofits for their housing stock to reduce carbon emissions, energy use, and/or utility bills. These data consist of housing stock characteristics and modeled full-year energy consumption, carbon emission, energy bill, and energy burden data for the baseline U.S. housing stock as well as the U.S. housing stock with 260 "what-if" energy measure packages applied. These measure packages include measures related to the building envelope, appliances, pools and spas, lighting, water heating, and HVAC (including efficiency improvements and fuel switching with equipment at a range of performance levels) in a variety of combinations. This report provides methodology information on the generation of this dataset and serves as a key part of the dataset's public documentation.

buildings↗

DOE OSTI2024

Simulative Prediction of Solar Illuminance and Application of the Du-Sharples Model in Estimating Adapted Daylighting Metrics for an Urban Environment

The practice of daylighting in indoor spaces can significantly reduce electricity consumption and carbon emissions, improve human productivity, and enhance mood and cognitive perception. This work discussed the recent developments in daylighting science and practice, computed the periodic variations in average diurnal daylight levels for each month, quantified in terms of global horizontal illuminance and diffuse horizontal illuminance, for Kolkata, India, a city with tropical wet and dry climate, with two empirical luminous efficacy models of estimating solar illuminance, and assessed daylighting metrics with the Du-Sharples model. A program was formulated that could compute and generate daylight data with monthly-hourly solar irradiation data and the Du-Sharples model was utilized to predict dirt-corrected daylighting metrics for three glazing transmittance values and five elemental carbon deposition levels on glazing material. The highest monthly average global horizontal illuminance is recorded in April (64.05 klx for Littlefair model and 66.82 klx for Muneer-Kinghorn model) and the highest monthly average diffuse horizontal illuminance is recorded in July (33.23 klx for Littlefair model and 30.63 klx for Muneer-Kinghorn model). Further, the computed yearly average global and diffuse horizontal illuminance levels agree well with a previous study that applied the Perez model. Yearly average horizontal work surface illuminance level remained >1.5 klx for window-towall area ratio >30 %. The approach adopted in this work and the temporal variation charts of computed exterior daylight level data may assist building service engineers, architects, and indoor lighting practitioners in making informed policy decisions at different stages of building planning.

Engineering↗

DOE OSTI2020

Advanced control sequences and FDD technology. Just shiny objects, or ready for scale?

Innovations in commercial building control sequences (ASHRAE guideline 36) and fault detection and diagnostics (FDD) technology have the potential to transform existing building operational efficiency by realizing whole-building level savings on the order of 15% and higher. However, several technical and market barriers related to up-front estimation of achievable savings, verifying implementation, and ensuring persistence are slowing down their adoption as a core offering through diverse owner-funded initiatives and rate-payer funded programs. This paper describes a suite of solutions to overcome these barriers to program delivery of advanced HVAC controls integrated with FDD energy management and information system (EMIS) technology. First, the Guideline 36 conformance test offers an automated method to confirm correct sequence implementation by the manufacturer, before field deployment. A successful test of a controller was conducted using a new manufacturer-independent hardware-in-the-loop testbed demonstrating the viability and scalability of this approach. Second, the Guideline 36 energy savings calculator uses modeling paired with high-level user inputs to estimate building-specific savings potential, target cost effective implementation and minimize uncertainty. Initial results indicate the baseline control sequences significantly impact energy savings, however, as much as 50% savings may be possible for the worst-case baseline scenario. Third, a functional specification provides minimum recommended EMIS-FDD capabilities, and best practices to integrate the technology into organizational practice and ensure that advanced control sequences provide persistent savings.

Pritoni, Marco↗

DOE OSTI2022

Nonlinear dimension reduction for surrogate modeling using gradient information

We introduce a method for the nonlinear dimension reduction of a high-dimensional function $u:{\mathbb{R}}^d\rightarrow{\mathbb{R}}$, $d\gg 1$. Our objective is to identify a nonlinear feature map $g:{\mathbb{R}}^d\rightarrow{\mathbb{R}}^m$, with a prescribed intermediate dimension $m\ll d$, so that $u$ can be well approximated by $f\circ g$ for some profile function $f:{\mathbb{R}}^m\rightarrow{\mathbb{R}}$. We propose to build the feature map by aligning the Jacobian $\nabla g$ with the gradient $\nabla u$, and we theoretically analyze the properties of the resulting $g$. Once $g$ is built, we construct $f$ by solving a gradient-enhanced least squares problem. Our practical algorithm uses a sample $\{{\textbf{x}}^{(i)},u({\textbf{x}}^{(i)}),\nabla u({\textbf{x}}^{(i)})\}_{i=1}^N$ and builds both $g$ and $f$ on adaptive downward-closed polynomial spaces, using cross validation to avoid overfitting. We numerically evaluate the performance of our algorithm across different benchmarks, and explore the impact of the intermediate dimension $m$. We show that building a nonlinear feature map $g$ can permit more accurate approximation of $u$ than a linear $g$, for the same input data set.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Random Quantum Circuits

Quantum circuits—built from local unitary gates and local measurements—are a new playground for quantum many-body physics and a tractable setting to explore universal collective phenomena far from equilibrium. These models have shed light on longstanding questions about thermalization and chaos, and on the underlying universal dynamics of quantum information and entanglement. In addition, such models generate new sets of questions and give rise to phenomena with no traditional analog, such as dynamical phase transitions in quantum systems that are monitored by an external observer. Quantum circuit dynamics is also topical in view of experimental progress in building digital quantum simulators that allow control of precisely these ingredients. Randomness in the circuit elements allows a high level of theoretical control, with a key theme being mappings between real-time quantum dynamics and effective classical lattice models or dynamical processes. Many of the universal phenomena that can be identified in this tractable setting apply to much wider classes of more structured many-body dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

CHESS 2025: Orthorectified airborne RGB imagery from NEON AOP surveys

This dataset provides Level 1 (L1) and Level 3 (L3) orthorectified Red-Green-Blue (RGB) imagery collected for the 2025 Colorado Headwaters Ecological Spectroscopy Study (CHESS). This high-resolution imagery is a photographic record of red, green, and blue visible light from sunlight reflected off of the Earth’s surface. The data comprise full-color images of the ground surface and are primarily intended to provide context to imaging spectroscopy and light detection and ranging (LiDAR) data. The data were acquired over three study domains in the Upper Gunnison river basin: the upper East River watershed (CRBU); Almont Triangle and Taylor Canyon (ALMO); and Upper Taylor River watershed (UPTA) between 2025-06-13 and 2025-07-15. RGB images were acquired using the PhaseOne IXM-RS150F high-resolution digital camera onboard the National Ecological Observatory Network (NEON) Airborne Observation Platform (AOP). The package data include both an L1 product comprising one camera frame per file and an L3 mosaic aligned to the Universal Transverse Mercator (UTM) Zone 13N grid and the World Geodetic System (WGS) 84 projection. Both products are provided in geotif (.tif) format at 0.1 m ground resolution. The bulk of the imagery was collected during the main CHESS field campaign from June 13 to July 15, 2025. Additional images of a portion of the Upper Taylor (UPTA) domain were collected on September 18, 2025, to fill gaps in imagery identified after the main campaign was complete. RGB camera imagery is not radiometrically calibrated, and therefore pixel values should not be exploited for scientific analysis. Pixel values have undergone a manual adjustment to enhance feature identification. The imagery is rigorously geolocated which does allow for reliable geometric information to be retrieved. To generate the orthorectified imagery, the NEON AOP camera captured visible spectrum in red, green, and blue bands. The raw images were then processed using NEON’s camera orthorectification workflow. A boresight calibration flight was made to build a complete camera, distortion, and alignment model. Color balance/white balance and exposure correction were applied to the raw RGB images. The corrected images were orthorectified by ray-tracing image pixels to a lidar-derived digital surface model (DSM) mesh using the refined camera model, outputting orthorectified raster pixels on a regular grid. Flightline-level data were mosaicked by selecting per-pixel contributions from overlapping orthorectified images using line-of-sight (LOS) zenith angle minimization to reduce edge distortions. CHESS Project Description: The Colorado Headwaters Ecological Spectroscopy Study (CHESS) comprised a multi-week airborne remote sensing and field observation campaign in the Upper Gunnison Basin, Colorado, conducted in June and July of 2025. Airborne remote sensing was conducted by the National Ecological Observatory Network Airborne Observation Platform (NEON AOP), concurrent with a field campaign run by the Rocky Mountain Biological Laboratory (RMBL), the Lawrence Berkeley National Laboratory (LBNL) and SLAC National Accelerator Laboratory Watershed Function Science Focus Area (SFA), and NASA-JPL (Jet Propulsion Laboratory) Earth Surface Mineral Dust Source Investigation (EMIT) program. Between June 10 and July 18, 2025, the NEON AOP flight team collected high-resolution aerial imaging spectroscopy and Light Detection and Ranging (LiDAR) data over three domains: the Upper East River (CRBU), Almont Triangle (ALMO), and the Upper Taylor Basin (UPTA). In coordination with the flights, a field campaign acquired ground-truth observations, including observations of vegetation composition, foliar traits, forest demography, and subsurface properties in 18 core sampling areas within the domains. Additional surface water observations were taken at over 380 point locations. All CHESS campaign datasets can be found within the CHESS ESS-DIVE data portal: https://data.ess-dive.lbl.gov/portals/chess. Funding Acknowledgement: Field and remote-sensing data acquisition was performed under a grant from the National Aeronautics and Space Administration (80NSSC24K1005). This work was also supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

2018 NEON and 2025 CHESS Campaigns↗

DOE OSTI2026

Digitizing Today’s Buildings in the Real World: Lessons from Field Demonstrations

Digital twins, created by generating a virtual replica of a building, enable safe evaluation of operational scenarios and applications like fault detection and diagnosis and advanced controls. However, a prerequisite is the creation of a machine-readable digital representation of a building, currently hindered by fragmented information scattered across mechanical drawings, point lists, and natural language sequences. As a result, digital twin development remains labor-intensive, error-prone, and difficult to validate. To address these challenges, two efforts from ASHRAE aim to support the digitalization of buildings. ASHRAE s223 establishes a semantic model of buildings, representing system components, configuration, and data sources. ASHRAE s231 defines a vendor-neutral programming language for expressing their control logic. As the industry evaluates implementing them in their products, understanding the challenges that vendors and implementers may face is crucial. In this paper, we present findings and lessons learned from field demonstrations in five buildings that implemented control applications using ASHRAE s223 and s231. The demonstrations highlight how semantic modeling and formalized control descriptions can significantly reduce software development time, manual point mapping, and hard-coding. Beyond time efficiency, they enable reliable automation by minimizing human interpretation and providing a means for consistency across projects. We describe the processes and best practices for model creation and model usage, from translating heterogeneous building documentation into semantic representations to implementing control logic in real-world systems. Finally, we discuss the challenges that persist, including integration with legacy software environments, gaps in interoperability, and the level of expertise still required to effectively leverage semantic models.

Prakash, Anand Krishnan↗

DOE OSTI2024

Boundary-Aware Adversarial Learning Domain Adaption and Active Learning for Cross-Sensor Building Extraction

The use of convolutional neural networks (CNNs) for building extraction from remote sensing images has been widely studied and many public datasets have been made available for accelerating development of these CNN models. Yet adapting pretrained models at scale in real-world scenarios remains a challenging task. The main barrier is that certain new labels are still needed to compensate for domain shifting between the labeled data and new images that potentially cover new geographic locations or that are from a different sensor. In this article, we propose to add informatively labeled samples from a new image pool under the paradigm of active learning. To select the most useful samples based on model uncertainty, we first tackle the problem of uncalibrated uncertainty estimation due to distribution shifting by adapting feature extractors with boundary-based adversarial learning. Calibrated uncertainty is used as the query criterion in the active learning process, where the most uncertain samples are selected for annotation and included for model retraining. The proposed workflow was tested with three data pairs in which each workflow represents a scenario often encountered in real-world applications, including adapting pretrained models to new images collected with different sensors or to new geographic areas where appearances and types of buildings are very different. Compared to several baselines, including random sampling, temperature scaling (a well-known uncertainty calibration technique), different query strategies, and active domain adaptation methods, the proposed workflow shows that strategically querying a smaller set of samples for labeling achieves comparable or better building extraction performance. The proposed method reduces the number of labeled samples required to achieve sufficient model accuracy, thus significantly reducing hundreds of person-hours for labeled data creation. In addition, we include a few considerations when deploying this workflow in a GPU cluster that can be easily adapted to achieve operational building extraction model retraining.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Computational framework for behind-the-meter DER techno-economic modeling and optimization: REopt Lite

The energy system is undergoing a major transformation with the global emphasis on decarbonization. Distributed generation is projected to play a significant role in the new energy system, and energy models are informing how distributed generation can be integrated reliably and economically. In this work, we present an end-to-end computational framework for distributed energy resource (DER) modeling, REopt Lite™, which captures the interface of technology, economics, and policy in the energy modeling process. We describe the problem space, the building blocks of the model, the scaling capabilities of the design, the optimization formulation, and the extensibility of the model. We present a framework for accelerating the techno-economic analysis of behind-the-meter distributed energy resources to enable rapid planning and decision-making, thereby enabling greater renewable energy deployment. This computation framework is open-sourced to facilitate transparency, flexibility, and wider collaboration opportunities within the worldwide energy modeling community.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2026

Exploring Causes of Beam Loss at CEBAF

At Jefferson Lab, the Continuous Electron Beam Accelerator (CEBAF) features a unique design with two linear accelerators and two arc sections allowing for multiple turns of the electron beam, as well as four experimental end stations. This topology leads to increased beam losses, especially in the spreader and recombiner regions connecting the arcs to the linacs and in the extraction regions connecting the experimental end stations to the accelerator. These losses result in equipment activation and operational interruptions. Recent upgrades to the facility’s diagnostic systems, including the addition of xenon ion chambers, have provided higher-resolution data regarding these loss events. Building on this improved observational capability, we are developing a simulation framework using optics codes and the Geant4-based BDSIM to model beam extinction and halo formation in these regions. This work aims to correlate simulation results with experimental data to isolate the causes of beam loss and inform future machine tuning strategies. We present a summary of conclusions drawn from recent operational studies and outline a plan to model the beam loss and validate the simulations.

Matthews, C. [Old Dominion Univ., Norfolk, VA (Uni↗

DOE OSTI2022

Machine learning models for rat multigeneration reproductive toxicity prediction

Reproductive toxicity is one of the prominent endpoints in the risk assessment of environmental and industrial chemicals. Due to the complexity of the reproductive system, traditional reproductive toxicity testing in animals, especially guideline multigeneration reproductive toxicity studies, take a long time and are expensive. Therefore, machine learning, as a promising alternative approach, should be considered when evaluating the reproductive toxicity of chemicals. We curated rat multigeneration reproductive toxicity testing data of 275 chemicals from ToxRefDB (Toxicity Reference Database) and developed predictive models using seven machine learning algorithms (decision tree, decision forest, random forest, k-nearest neighbors, support vector machine, linear discriminant analysis, and logistic regression). A consensus model was built based on the seven individual models. An external validation set was curated from the COSMOS database and the literature. The performances of individual and consensus models were evaluated using 500 iterations of 5-fold cross-validations and the external validation data set. The balanced accuracy of the models ranged from 58% to 65% in the 5-fold cross-validations and 45%–61% in the external validations. Prediction confidence analysis was conducted to provide additional information for more appropriate applications of the developed models. The impact of our findings is in increasing confidence in machine learning models. We demonstrate the importance of using consensus models for harnessing the benefits of multiple machine learning models (i.e., using redundant systems to check validity of outcomes). While we continue to build upon the models to better characterize weak toxicants, there is current utility in saving resources by being able to screen out strong reproductive toxicants before investing in vivo testing. The modeling approach (machine learning models) is offered for assessing the rat multigeneration reproductive toxicity of chemicals. Our results suggest that machine learning may be a promising alternative approach to evaluate the potential reproductive toxicity of chemicals.

consensus model↗

DOE OSTI2020

Wall Upgrades for Deep Energy Savings in Residential Buildings: Interim Results from a Multi-Year Study

The Pacific Northwest National Laboratory, Oak Ridge National Laboratory and the University of Minnesota are conducting a three-year, multipart study on residential retrofit wall assemblies. The project is funded by the U.S. Department of Energy’s Building Technology Office and will identify, test and verify wall assemblies for hygrothermal performance in retrofit applications. The study includes a comprehensive literature review and expert advisory group, which inform wall selection. Selected wall assemblies are then thermally simulated using EnergyPlus and THERM, and hygrothermally simulated using WUFI, to model both thermal and moisture performance of the wall assembly. Eight wall assemblies are then experimentally tested in an in-situ laboratory environment at the University of Minnesota, with a typical residential wall used as a baseline. The in-situ experiment looks at the physical hygrothermal performance of each assembly. The simulation and experimental results will be combined with an economic analysis to produce a techno-economic study of residential wall systems for deep energy retrofits. This paper presents progress after year one of the study. Wall system modeling and laboratory testing is scheduled to begin in November, 2019. We will discuss the parameters for wall selection and experimental design, which includes approaches to modeling and simulation, along with the physical experiment design. This paper will also outline the parameters for the techno-economic analysis, and criteria used to inform model development.

Antonopoulos, Chrissi A.↗

DOE OSTI2023

Particle size influences decay rates of environmental DNA in aquatic systems

Abstract Environmental DNA (eDNA) analysis is a powerful tool for remote detection of target organisms. However, obtaining quantitative and longitudinal information from eDNA data is challenging, requiring a deep understanding of eDNA ecology. Notably, if the various size components of eDNA decay at different rates, and we can separate them within a sample, their changing proportions could be used to obtain longitudinal dynamics information on targets. To test this possibility, we conducted an aquatic mesocosm experiment in which we separated fish‐derived eDNA components using sequential filtration to evaluate the decay rate and changing proportion of various eDNA particle sizes over time. We then fit four alternative mathematical decay models to the data, building towards a predictive framework to interpret eDNA data from various particle sizes. We found that medium‐sized particles (1–10 μm) decayed more slowly than other size classes (i.e., <1 and > 10 μm), and thus made up an increasing proportion of eDNA particles over time. We also observed distinct eDNA particle size distribution (PSD) between our Common carp and Rainbow trout samples, suggesting that target‐specific assays are required to determine starting eDNA PSDs. Additionally, we found evidence that different sizes of eDNA particles do not decay independently, with particle size conversion replenishing smaller particles over time. Nonetheless, a parsimonious mathematical model where particle sizes decay independently best explained the data. Given these results, we suggest a framework to discern target distance and abundance with eDNA data by applying sequential filtration, which theoretically has both metabarcoding and single‐target applications.

Brandão‐Dias, Pedro F. P.↗

DOE OSTI2020

Diagnosing and Destroying Non-Markovian Noise

Nearly every protocol used to analyze the performance of quantum information processors is based on an assumption that the errors experienced by the device during logical operations are constant in time and are insensitive to external contexts. This assumption is pervasive, rarely stated, and almost always wrong. Quantum devices that do behave this way are termed "Markovian:' but nearly every system we have ever probed has displayed drift or crosstalk or memory effects they are all non-Markovian. Strong non-Markovianity introduces spurious effects in characterization protocols and violates assumptions of the fault-tolerance threshold theorems. This SAND report details a three year laboratory-directed research and development (LDRD) project entitled, "Diagnosing and Destroying non-Markovian Noise in Quantum Information Processors." This program was initiated to build tools to study non-Markovian dynamics and quantum systems and develop robust methodologies for eliminating it. The program achieved a number of notable successes, including the first statistically rigorous protocol for identifying and characterizing drift in quantum systems, a formalism for modeling memory effects in quantum devices, and the successful suppression of drift in a Sandia trapped-ion quantum processor.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

LandCast Mosaic: Reconstructing Global Population Distributions, 1975-2025

LandCast Mosaic (LCM) provides a global, high-resolution gridded population dataset spanning 1975–2025, representing annual, scenario-consistent estimates of daytime, nighttime, and ambient population distributions. LCM builds on the 2025 LandScan Mosaic (LSM) population data by backcasting to earlier years using historical changes in built-surface area derived from the Global Human Settlement Layer (GHSL) and authoritative population counts from international datasets. The workflow scales 2025 building-informed gridded population estimates according to observed changes in built surface, applies linear interpolation for intermediate years, and normalizes estimates to match administrative- and country-level totals. The resulting dataset offers consistent, globally gridded population estimates over fifty years, suitable for temporal analyses of population dynamics, disaster risk modeling, and urban planning applications.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

A Deep Learning Pipeline for Optimizing Large-scale Phase Field Simulations

Phase field (PF) simulations are computationally expensive but remain a key analysis tool to understand the complex mechanisms of additive manufacturing (AM) processes. Each PF simulation-aided analysis requires thousands of node hours on leadership-class supercomputers. One of the main goals of these analyses is the study of microstructure evolution during the build process which begins with the onset of nucleation. Nucleation occurs under certain thermomechanical conditions which are not known a priori and many PF simulations are required to identify ranges of input thermo-mechanical parameters that can result in the onset of nucleation. Since many of the simulations do not result in nucleation, an analysis campaign often ends up wasting tremendous amounts of precious computing resources executing nucleation-absent simulations. The goal of this work is to design and train deep learning models to inform a PF simulation about the likelihood of the occurrence of nucleation in a future simulation time-step based on the state summary over a finite number of past time-steps of a running simulation. If the prediction determines that the running simulation is unlikely to reach nucleation in the allotted time, then its execution is stopped immediately ultimately resulting in vast reduction in wasted computations when accrued over all the PF simulations typically performed in a single or multiple analysis campaign(s). The paper presents the performance of a machine learning pipeline that uses a convolutional neural network (CNN) model to learn an embedding which is then used with a self-attention network to build a multi-task deep learning model to predict the likelihood of nucleation. The model also predicts the input parameters used in a simulation. Performance is compared with a baseline pipeline that uses an off-the-shelf LeNet-5 model to learn the initial embedding. Despite their smaller size, performance results indicate significant improvement in accuracy of the proposed models compared to the larger baseline models.

Kannan, Ramakrishnan {ramki}↗