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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Physics-informed machine learning for building performance simulation-A review of a nascent field

Building performance simulation (BPS) is critical for understanding building dynamics and behavior, analyzing the performance of the built environment, optimizing energy efficiency, improving demand flexibility, and enhancing building resilience. However, conducting BPS is not trivial. Traditional BPS relies on accurate building energy models, which are primarily physics-based and heavily dependent on detailed building information, expert knowledge, and case-by-case model calibrations, significantly limiting their scalability. With the development of sensing technology and the increased availability of data, there is growing attention and interest in data-driven BPS. However, purely data-driven models often suffer from limited generalization ability and a lack of physical consistency, resulting in poor performance in real-world applications. To address these limitations, recent studies have begun integrating physics priors into data-driven models, a methodology known as physics-informed machine learning (PIML). PIML is an emerging field where its definitions, methodologies, evaluation criteria, application scenarios, and future directions remain open. To bridge those gaps, this study systematically reviews the state-of-the-art PIML for BPS, offering a comprehensive definition of PIML and comparing it to traditional BPS approaches regarding data requirements, modeling effort, performance, and computational cost. We also summarize the commonly used methodologies, validation approaches, application domains, available data sources, open-source packages, and testbeds. In addition, this study provides a general guideline for selecting appropriate PIML models based on BPS applications. Finally, this study identifies key challenges and outlines future research directions, providing a solid foundation and valuable insights to advance R&D of PIML in BPS.

Jiang, Zixin↗
DOE OSTI2024

a priori uncertainty quantification of reacting turbulence closure models using Bayesian neural networks

While many physics-based closure model forms have been posited for the sub-filter scale (SFS) in large eddy simulation (LES), vast amounts of data available from direct numerical simulations (DNS) create opportunities to leverage data-driven modeling techniques. Albeit flexible, data-driven models still depend on the dataset and the functional form of the model chosen. Increased adoption of such models requires reliable uncertainty estimates both in the data-informed and out-of-distribution regimes. Here, in this work, we employ Bayesian neural networks (BNNs) to capture both epistemic and aleatoric uncertainties in a reacting flow model. In particular, we model the filtered progress variable scalar dissipation rate which plays a key role in the dynamics of turbulent premixed flames. We demonstrate that BNN models can provide unique insights about the structure of uncertainty of the data-driven closure models. We also propose a method for the incorporation of out-of-distribution information in a BNN, which can be used for out-of-distribution query detection. The efficacy of the model is demonstrated by a priori evaluation on a dataset consisting of a variety of flame conditions and fuels.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Feedforward-feedback ammonia control at a water resource recovery facility based on a digital twin with hybrid model

Ammonia-based aeration control (ABAC) at full-scale Water Resource Recovery Facilities (WRRFs) can be challenged by diurnal loading and transport delays. This work addressed these challenges using a hybrid feedforward–feedback controller built on Activated Sludge Model 1 (ASM1), marking the first full-scale deployment to pair a mechanistic feedforward core with data-driven corrections. The objectives were to improve ammonia setpoint tracking, assess performance of the mechanistic model when enhanced with data-driven corrections, and document full-scale operation. The hybrid model incorporates two data-driven components: (1) a Mechanistic Error Forecasting Engine (MEFE), consisting of a multivariate linear regressor and a long short-term memory (LSTM) ensemble. Defying expectations, low-parameter models outperformed more complex alternatives, reducing the mechanistic error by 71%. (2) A Residual Oscillation Forecasting Engine (ROFE), based on Fast Fourier Transform, reduced the remaining error by another 35%. Two proportional–integral (PI) feedback loops further (i) trim the feedforward output and (ii) eliminate residual controller error in the final aerobic zone. In full-scale operation, the controller reduced mean-squared error (MSE) by 94% over the baseline and produced more stable dissolved oxygen (DO) setpoints. Overall, it was proven that layering multi-timescale data-driven models on a mechanistic core can yield reliable ABAC performance at WRRFs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Bridging the Gap: User-Centric Energy Monitoring for Policy-Driven Application Optimization in HPC Data Centers

Application energy optimization in HPC data centers face two critical gaps. Systematic methodologies that connect data center policies to application decisions and accessible monitoring tools that enable data-driven optimization. We address both gaps through two complementary pillars. First, we present a methodology based on extended weighted Energy Delay Product (EDP) to translate data center operational priorities and integrate energy considerations into the energy optimization workflow which starts from continuous monitoring through targeted optimization. Second, we present a user-space monitoring tool, Omnistat, that enables this methodology by providing developers with direct access to actionable energy telemetry. Through deployment on the Frontier supercomputer and case studies exploring performance-energy trade-offs, we show how these pillars help energy as an integral optimization target for developers as active participants in data center efficiency.

Shin, Woong [ORNL] (ORCID:0000000172077814)↗
DOE OSTI2025

Towards a Robust Adaptive Digital Twin for Fusion Applications

The development of a digital twin system for fusion applications is essential for enhancing the prediction, analysis, and optimization of complex plasma processes. Machine learning (ML), particularly deep learning has demonstrated strong capabilities in modeling such highly nonlinear and intricate systems. However, two critical challenges limit the deployment of deep learning-based digital twins: Uncertainty Quantification (UQ) and data drift. UQ is vital for ensuring trustworthy predictions, especially in decision-support scenarios. Additionally, data-driven models are often sensitive to changes in the underlying data distribution, such as shot-to-shot variations in fusion experiments, which can lead to performance degradation over time. To address these challenges, we are developing an uncertainty-aware, adaptive digital twin framework. Our approach incorporates deep learning models enhanced with Gaussian Process approximations for predictive uncertainty estimation, coupled with an online learning mechanism that enables continuous model adaptation to new experimental data. This adaptive capability allows the data driven models to respond effectively to evolving plasma behaviors and equipment conditions. Specifically, to mitigate the effects of shot-to-shot drift, our system updates itself incrementally as new data becomes available, improving both robustness and fidelity. Our vision is to evolve this data driven model into a self-sustaining digital twin system that leverages UQ based feedback to continuously refine itself and potentially support real-time decision making. This presentation will cover a brief background on uncertainty quantification for ML, our ongoing effort on development of UQ capabilities for ML, our data science pipeline from data collection to model development and analysis and online learning framework for modeling coil deflection at DIII-D. I will also briefly touch upon opportunities and challenges in development of digital twin framework.

Sammuli, Brian [General Atomics]↗
DOE OSTI2024

Experimental Setup and Learning-Based AI Model for Developing Accurate PV Inverter Models

The integration of power electronics-based interfaces presents challenges due to the absence of detailed models and the high computational complexity. Generic models used in system studies lack accuracy in capturing converter dynamics. This paper proposes a data-driven approach developed from experimental setup data. This approach enhances accuracy in photovoltaic inverter modeling. We used two types of PV inverters in the experiment. The recorded experimental data undergo processing through a machine learning model. Results from the model trained through machine learning is also presented.

artificial intelligence↗
DOE OSTI2025

Digital twin framework for PIP-II linac: AI-driven multi-scale modeling from ion source to 800 MeV

The PIP-II superconducting linac at Fermilab is designed to deliver multi-megawatt proton beams for neutrino physics and other high-intensity applications. To expedite commissioning and enhance operational reliability, we have developed an EPICS-based data flow framework that seamlessly integrates digital twins (DT) with physical twins (PT). These digital twins comprise high-fidelity beam dynamics models or data-driven surrogate models connected to their physical counterparts through real-time diagnostics and advanced machine-learning algorithms.Central to this framework is Linac_Gen, an accelerated simulation tool that incorporates convolutional neural networks, random forests, and genetic algorithms to provide up to a tenfold speedup in optimizing the accelerator geometry model. An EPICS translator layer ensures interoperability by efficiently mapping lattice parameters across diverse simulation platforms.Our EPICS-based framework supports multiple operational modes—monitoring, passive learning, closed-loop control, and online learning—covering the entire machine lifecycle. By leveraging HPC resources and multi-objective optimization techniques, the digital twin enables adaptive trajectory correction, real-time fault detection, and predictive modeling of beam stability. This comprehensive approach paves the way for robust, high-intensity operation and data-driven accelerator R&D at Fermilab.

Pathak, Abhishek [Fermilab]↗
DOE OSTI2026

A large-scale benchmarking of deterministic and stochastic derivative-free optimization algorithms

This presentation summarizes our work in the PrOMMiS project on benchmarking of data-driven optimization algorithms and their applications in self-driving laboratories. This work supports the broader project goal of accelerating the identification of promising separation methods and operating conditions for critical minerals separation processes. We present a systematic benchmarking study of 42 data-driven optimization algorithms on a broad collection of 502 test problems. The results identify BAM, GLCCLUSTER, and MULTIMIN as the most effective optimization solvers, with BAM showing the highest overall performance and solving more than 80% of the benchmark problems. The study also shows that no single solver consistently outperforms the others across all problem types, indicating that our future laboratory applications may benefit from using a small set of strong solvers rather than relying on a single method. The presentation also illustrates an in-silico chemical reactor case study showing that data-driven optimization methods can guide autonomous experimentation in a self-driving laboratory and identify optimal operating conditions within a small number of experiments. Overall, the results provide a basis for selecting efficient optimization methods and demonstrate the practical use of data-driven optimization in self-driving laboratory workflows.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Algorithm-guided experimentation for autonomous AI systems in self-driving laboratories

This presentation summarizes our work in the PrOMMiS project on benchmarking of data-driven optimization algorithms and their applications in self-driving laboratories. This work supports the broader project goal of accelerating the identification of promising separation methods and operating conditions for critical minerals separation processes. We present a systematic benchmarking study of 42 data-driven optimization algorithms on a broad collection of 502 test problems. The results identify BAM, GLCCLUSTER, and MULTIMIN as the most effective optimization solvers, with BAM showing the highest overall performance and solving more than 80% of the benchmark problems. The study also shows that no single solver consistently outperforms the others across all problem types, indicating that our future laboratory applications may benefit from using a small set of strong solvers rather than relying on a single method. The presentation also illustrates an in-silico chemical reactor case study showing that data-driven optimization methods can guide autonomous experimentation in a self-driving laboratory and identify optimal operating conditions within a small number of experiments. Overall, the results provide a basis for selecting efficient optimization methods and demonstrate the practical use of data-driven optimization in self-driving laboratory workflows.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Development of Predictive Models for Advanced Reactor Autonomous Control

Advanced reactor designs including microreactors and small modular reactors will contribute to the clean production of cheap energy, and autonomous control for advanced reactors is an appealing option for reducing cost. However, there is a lack of industry experience applying autonomous control for advanced nuclear reactors. To accelerate the development and industry acceptance of autonomous control software for nuclear reactors, we aim to demonstrate autonomous control of the Purdue University research reactor (PUR-1) using INL-developed model predictive control (MPC) methods. To prepare for this demonstration, data-driven predictive models based on process data collected from PUR-1 have been developed and integrated with MPC and used to control a physics-based model of PUR-1. A data-driven dynamics model and a gated recurrent unit (GRU) network were both trained on process data from PUR-1. The dynamics model was shown to effectively control the reactor model with MPC when provided reactivity as a control variable but failed to control the model through the control rod positions. The GRU network produced more accurate predictions than the dynamics model when evaluated on operational data, and future work will include the evaluation of the GRU network in the controller.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Identifying Climate Patterns Using Clustering Autoencoder Techniques

Abstract The complexity of growing spatiotemporal resolution of climate simulations produces a variety of climate patterns under different projection scenarios. This paper proposes a new data-driven climate classification workflow via an unsupervised deep learning technique that can dimensionally reduce the vast volume of spatiotemporal numerical climate projection data into a compact representation. We aim to identify distinct zones that capture multiple climate variables as well as their future changes under different climate change scenarios. Our approach leverages convolutional autoencoders combined with k -means clustering (standard autoencoder) and online clustering based on the Sinkhorn–Knopp algorithm (clustering autoencoder) across the conterminous United States (CONUS) to capture unique climate patterns in a data-driven fashion from the Geophysical Fluid Dynamics Laboratory Earth System Model with GOLD component (GFDL-ESM2G). The developed approach compresses 70 years of GFDL-ESM2G simulation at 0.125° spatial resolution across the CONUS under multiple warming scenarios to a lower-dimensional space by a factor of 660 000 and then tested on 150 years of GFDL-ESM2G simulation data. The results show that five climate clusters capture physically reasonable and spatially stable climatological patterns matched to known climate classes defined by human experts. Results also show that using a clustering autoencoder can reduce the computational time for clustering by up to 9.2 times when compared to using a standard autoencoder. Our five unique climate patterns resulting from the deep learning–based clustering of the lower-dimensional space thereby enable us to provide insights on hydrometeorology and its spatial heterogeneity across the conterminous United States immediately without downloading large climate datasets. Significance Statement This paper presents a data-driven climate classification approach using unsupervised deep learning to dimensionally reduce climate model outputs and to identify distinct climate regions for their future changes. Our approach compresses climate information for 70 years of Geophysical Fluid Dynamics Laboratory Earth System Model data across the conterminous United States (CONUS) at 0.125° spatial resolution. The results reveal that five climate clusters capture reasonable and stable climatological patterns matched to known climate patterns. The embedded clustering process in deep learning provides ×9.2 times faster execution than the k -means clustering technique. These results give us insight about climate spatial patterns and heterogeneity of hydrological patterns across the conterminous United States without downloading large climate datasets.

Kurihana, Takuya↗
DOE OSTI2024

OPEN-Augmented Reality GUI for Bioenergy Crop Phenotyping and Precision Agriculture (Donald Danforth Plant Science Center Final Scientific Technical Report)

The project led by the Donald Danforth Plant Science Center, in collaboration with Arizona State University, George Washington University, and Saint Louis University, has made significant strides in advancing the phenotypic analysis of bioenergy crops through the development of an innovative AI processing pipeline. This initiative was primarily funded by ARPA-E, with additional cost-sharing provided by the participating institutions. The project successfully utilized a variety of sensors—3D scanners, thermal, RGB, and hyperspectral—to refine algorithms for data-driven trait signature identification and improve the classification and visualization of plant traits. The developed AI processing pipeline is capable of handling the complex, multidimensional data characteristic of dynamic agricultural environments. 1) Contributions to understanding: The research has advanced the field of plant phenomics by showcasing the synergistic use of various sensor data to enhance the precision of trait analysis in bioenergy crops. Through the integration of 3D scanners, thermal, RGB, and hyperspectral sensors, the project has developed robust data-driven trait signature algorithms and visualization techniques. These innovations have facilitated detailed monitoring and management of plant traits, providing vital insights into plant growth dynamics and stress responses. Further, the project has broadened our understanding of how machine learning can be effectively applied in multi-sensor environments to refine trait analysis. By leveraging diverse datasets, the research has not only improved the accuracy of phenotypic assessments but also established a versatile methodological framework that can be extended beyond agriculture to other fields requiring detailed phenotypic analysis. 2) Technical effectiveness and economic feasibility: The AI processing pipeline developed in this project demonstrated significant technical effectiveness, achieving high throughput analysis of extensive phenotypic data and meeting targeted accuracies. This system exemplified the capability of advanced machine learning technologies to efficiently manage and analyze large, complex datasets. Economically, the implementation of the project-developed pipelines may offer substantial cost savings across multiple sectors. It enhances data analysis processes and significantly reduces the need for manual data interpretation, thereby decreasing both the time and resources required. 3) Public benefit: The project has significantly broadened the scope of agricultural methodologies to enhance phenotypic analysis, with potential applications in various sectors beyond agriculture. Additionally, the initiative fostered an enriching educational and collaborative environment, significantly enhancing the technical skills of participants. It also made substantial contributions to the scientific community by providing open-access data sets and tools, encouraging ongoing research and development across various disciplines. Overall, the project not only met its scientific goals but also showcased the extensive utility of integrating advanced machine learning and sensor data analysis technologies. These advancements have proven instrumental in driving forward both theoretical research and practical applications, setting a strong foundation for future explorations and innovations in data-driven science.

60 APPLIED LIFE SCIENCES↗