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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Inference-Optimized AI and High Performance Computing for Gravitational Wave Detection at Scale

We introduce an ensemble of artificial intelligence models for gravitational wave detection that we trained in the Summit supercomputer using 32 nodes, equivalent to 192 NVIDIA V100 GPUs, within 2 h. Once fully trained, we optimized these models for accelerated inference using NVIDIA TensorRT. We deployed our inference-optimized AI ensemble in the ThetaGPU supercomputer at Argonne Leadership Computer Facility to conduct distributed inference. Using the entire ThetaGPU supercomputer, consisting of 20 nodes each of which has 8 NVIDIA A100 Tensor Core GPUs and 2 AMD Rome CPUs, our NVIDIA TensorRT-optimized AI ensemble processed an entire month of advanced LIGO data (including Hanford and Livingston data streams) within 50 s. Our inference-optimized AI ensemble retains the same sensitivity of traditional AI models, namely, it identifies all known binary black hole mergers previously identified in this advanced LIGO dataset and reports no misclassifications, while also providing a 3X inference speedup compared to traditional artificial intelligence models. We used time slides to quantify the performance of our AI ensemble to process up to 5 years worth of advanced LIGO data. In this synthetically enhanced dataset, our AI ensemble reports an average of one misclassification for every month of searched advanced LIGO data. We also present the receiver operating characteristic curve of our AI ensemble using this 5 year long advanced LIGO dataset. This approach provides the required tools to conduct accelerated, AI-driven gravitational wave detection at scale.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A Multifidelity Ensemble Kalman Filter with Reduced Order Control Variates

This work develops a new multi delity ensemble Kalman lter (MFEnKF) algorithm based on linear control variate framework. The approach allows for rigorous multi delity extensions of the EnKF, where the uncertainty in coarser delities in the hierarchy of models represent control variates for the uncertainty in ner delities. Small ensembles of high delity model runs are com- plemented by larger ensembles of cheaper, lower delity runs, to obtain much improved analyses at only small additional computational costs. We investigate the use of reduced order models as coarse delity control variates in the MFEnKF, and provide analyses to quantify the improvements over the traditional ensemble Kalman lters. We apply these ideas to perform data assimilation with a quasi-geostrophic test problem, using direct numerical simulation and a corresponding POD-Galerkin reduced order model. Numerical results show that the two- delity MFEnKF provides better analyses than existing EnKF algorithms at comparable or reduced computational costs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Computer Model Calibration with Time Series Data Using Deep Learning and Quantile Regression

Computer models play a key role in many scientific and engineering problems. One major source of uncertainty in computer model experiments is input parameter uncertainty. Computer model calibration is a formal statistical procedure to infer input parameters by combining information from model runs and observational data. The existing standard calibration framework suffers from inferential issues when the model output and observational data are high-dimensional dependent data, such as large time series, due to the difficulty in building an emulator and the nonidentifiability between effects from input parameters and data-model discrepancy. To overcome these challenges, we, in this work, propose a new calibration framework based on a deep neural network (DNN) with long short-term memory layers that directly emulates the inverse relationship between the model output and input parameters. Adopting the “learning with noise” idea, we train our DNN model to filter out the effects from data-model discrepancy on input parameter inference. We also formulate a new way to construct interval predictions for DNN using quantile regression to quantify the uncertainty in input parameter estimates. Through a simulation study and real data application with the Weather Research and Forecasting Model Hydrological modeling system (WRF-Hydro), we show our approach can yield accurate point estimates and well-calibrated interval estimates for input parameters.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Machine-Learning Accelerated Studies of Materials with High Performance and Edge Computing

In the studies of materials, experimental measurements often serve as the reference to verify physics theory and modeling; while theory and modeling provide a fundamental understanding of the physics and principles behind. However, the interactions and cross validation between them have long been a challenge even to-date. Not only that inferring a physics model from experimental data is itself a difficult inverse problem, another major challenge is the orders-of-magnitude longer wall-clock time required to carry out high-fidelity computer modeling to match the timescale of experiments. We envisage that by combining high performance computing, data science, and edge computing technology, the current predicament can be alleviated, and a new paradigm of data-driven physics research will open up. For example, we can accelerate computer simulations by first performing the large-scale modeling on high performance computers and train a machine-learned surrogate model. This computationally inexpensive surrogate model can then be transferred to the computing units residing closely to the experimental facilities to perform high-fidelity simulations at a much higher throughout. The model will also be more amenable to analyzing and validating experimental observations in comparable time scales at a much lower computational cost. Further integration of these accelerated computer simulations with an outer machine learning loop can also inform and direct future experiments, while making the inverse problem of physics model inference more tractable. We will demonstrate a proof-of-concept by using a quantum Monte Carlo application, Dynamical Cluster Approximation (DCA++), to machine-learn a surrogate model and accelerate the study of quantum correlated materials.

Li, Ying Wai↗
DOE OSTI2026

A score-based diffusion model approach for adaptive learning of stochastic partial differential equation solutions

In this paper, we propose a novel framework for adaptively learning the time-evolving solutions of stochastic partial differential equations (SPDEs) using score-based diffusion models within a recursive Bayesian inference setting. SPDEs play a central role in modeling complex physical systems under uncertainty, but their numerical solutions often suffer from model errors and reduced accuracy due to incomplete physical knowledge and environmental variability. To address these challenges, we encode the governing physics into the score function of a diffusion model using simulation data and incorporate observational information via a likelihood-based correction in a reverse-time stochastic differential equation. This enables adaptive learning through iterative refinement of the solution as new data becomes available. To improve computational efficiency in high-dimensional settings, we introduce the ensemble score filter, a training-free approximation of the score function designed for real-time inference. Numerical experiments on benchmark SPDEs demonstrate the accuracy and robustness of the proposed method under sparse and noisy observations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Probabilistic Modeling of Commercial Building Occupancy Patterns Using Location-Based Map Data: Preprint

Considering occupancy patterns is crucial to simulate buildings' energy use. Current energy models use inputs that simplify the actual diversity in occupancy into static occupancy patterns and are not able to represent the numerous variations in occupancy patterns between buildings and across different locations. Recently, inferring occupancy schedules from metered electricity consumption data was used to model occupancy in commercial buildings. However, the translation from metered data to occupancy schedules requires many assumptions that might not capture the reality, and the process is hindered by the availability of data from advanced metering infrastructure. With the development of information technologies, occupancy modeling should not be limited to traditional approaches. The prevalence of social networks and location services with real-time user feedback provides publicly accessible data via Maps Application Programming Interfaces (APIs) such as Google Maps, SafeGraph, Mapbox, Foursquare, etc. This paper presents an automated framework for modeling parametric occupancy patterns using such APIs to calibrate commercial district buildings' energy models. This process includes three main steps: data extraction and processing, parametric schedules generation, and schedules integration. We demonstrated this framework in districts where we used maps API to generate more accurate behavioral patterns for operations and electric vehicle charging events. We used these patterns to determine differences in energy use across key sociodemographic and spatial parameters. The presented method has the potential for worldwide applications. Users can utilize this framework to extract data for selected locations of interest to create more realistic behavioral patterns for commercial facilities across different districts.

building energy modeling↗
DOE OSTI2025

Unraveling emission line galaxy conformity at z ∼ 1 with DESI early data

Emission line galaxies (ELGs) are now the preeminent tracers of large-scale structure at z > 0.8 due to their high density and strong emission lines, which enable accurate redshift measurements. However, relatively little is known about ELG evolution and the ELG–halo connection, exposing us to potential modelling systematics in cosmology inference using these sources. In this paper, we use a variety of observations and simulated galaxy models to propose a physical picture of ELGs and improve ELG–halo connection modelling in a halo occupation distribution framework. We investigate Dark Energy Spectroscopic Instrument (DESI)-selected ELGs in COSMOS data, and infer that ELGs are rapidly star-forming galaxies with a large fraction exhibiting disturbed morphology, implying that many of them are likely to be merger-driven starbursts. We further postulate that the tidal interactions from mergers lead to correlated star formation in central–satellite ELG pairs, a phenomenon dubbed ‘conformity’. We argue for the need to include conformity in the ELG–halo connection using galaxy models such as IllustrisTNG, and by combining observations such as the DESI ELG autocorrelation, ELG cross-correlation with luminous red galaxies, and ELG–cluster cross-correlation. We also explore the origin of conformity using the UniverseMachine model and elucidate the difference between conformity and the well-known galaxy assembly bias effect.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Veridical data science

Building and expanding on principles of statistics, machine learning, and scientific inquiry, we propose the predictability, computability, and stability (PCS) framework for veridical data science. Our framework, composed of both a workflow and documentation, aims to provide responsible, reliable, reproducible, and transparent results across the data science life cycle. The PCS workflow uses predictability as a reality check and considers the importance of computation in data collection/storage and algorithm design. It augments predictability and computability with an overarching stability principle. Stability expands on statistical uncertainty considerations to assess how human judgment calls impact data results through data and model/algorithm perturbations. As part of the PCS workflow, we develop PCS inference procedures, namely PCS perturbation intervals and PCS hypothesis testing, to investigate the stability of data results relative to problem formulation, data cleaning, modeling decisions, and interpretations. We illustrate PCS inference through neuroscience and genomics projects of our own and others. Moreover, we demonstrate its favorable performance over existing methods in terms of receiver operating characteristic (ROC) curves in high-dimensional, sparse linear model simulations, including a wide range of misspecified models. Finally, we propose PCS documentation based on R Markdown or Jupyter Notebook, with publicly available, reproducible codes and narratives to back up human choices made throughout an analysis. The PCS workflow and documentation are demonstrated in a genomics case study available on Zenodo.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Elemental and isotopic signatures of Asteroid Ryugu support three early Solar System reservoirs

Understanding the number and locations of different reservoirs present in the early Solar System is crucial to understanding the Solar System’s origin and evolution. Previous work has suggested that three unique isotopic reservoirs existed in the early Solar System but subsequent works have challenged that idea. Here we present elemental abundances along with Ca, Ti, Cr, Fe, Ni, and Zn isotopic data from primitive material returned by the Japan Aerospace Exploration Agency’s (JAXA) Hayabusa2 mission to asteroid (162173) Ryugu to make inferences on the Solar System’s early architecture. Data from Ryugu particle A0208 are consistent with a close genetic heritage between Ryugu and CI chondrites. Here, we employ principal component analysis (PCA) on these Ryugu and published meteorite data to demonstrate that Ryugu and CI chondrites are distinct from other known astromaterials, strongly supporting the existence of a third major isotopic reservoir in the early Solar System.

Isotopes↗
DOE OSTI2024

Subsurface electrical conductivity across the BEO site inferred using a capacitively coupled resistivity survey in May 2013, Utqiagvik, Alaska

Multiple transects across and around the Barrow Environmental Observatory (BEO) site were surveyed using a capacitively coupled resistivity tool to infer the subsurface electrical conductivity in the top ~6 m in order to improve the understanding of heterogeneity in ice and salinity content. This work was led by the environmental geophysics team from Lawrence Berkeley National Laboratory as part of the Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic). The acquisition was performed in May 2013 using a capacitively coupled resistivity tool (OhmMapper from Geometrics, Inc) mounted behind a sled hooked to a snowmobile. Twenty-eight ~750 m long transects cover the NGEE intensive site (polygon areas A, B, C, D) in the BEO with a measurement (apparent resistivity for 5 different geometries) taken every 1.5 to 2 m. The survey also includes other transects that have been acquired along Electrical Resistivity Tomography (ERT) transects previously acquired at the site (Site 0, AB, and BD), and several long transects (up to 7 km each) around the BEO site crossing several Drained Thawed Lake Basins (DTLB). The various transects acquired during this survey cover a distance of about 100 km. All the datasets are provided with the acquisition geometry and the associated subsurface apparent electrical conductivity. In addition, the 28 transects at the BEO intensive site were inverted to infer the subsurface electrical conductivity. Unprocessed and processed data products are included in this package. This metadata document contains a description of the survey and processing steps and the inferred products.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic) was a 15-year research effort (2012-2027) to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy’s Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska, and 2) multiple areas in the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy’s Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

CheKiPEUQ Intro 2: Harnessing Uncertainties from Data Sets, Bayesian Design of Experiments in Chemical Kinetics**

When choosing experimental conditions, Bayesian statistical tools can predict the experimental choices which will yield the highest information gain. Experimental choices could be temperature, pressure, reaction time, number of measurements, reactor volume, etc.. Three example analyses are presented here, each using the software Chemical Kinetics Parameter Estimation and Uncertainty Quantification (CheKiPEUQ). Information gain is a measure of reduction of uncertainty in a model's parameters. The three chemical system examples presented each illustrate Bayesian Design of Experiments using information gain. In the first chemical example, temperature selection impacts the information gain for the free energy of reaction in a two-component equilibrium reaction. In the second example, temperature and pressure are explored for a competitive adsorption Langmuir replacement reaction system. Finally, the third example is a catalytic membrane reactor which is a culmination of the previous examples. The catalytic membrane reactor has a complex and nonlinear response in the observables which is solved by numerical evaluation. In the three examples, the experimental conditions are treated as design variables for maximizing information gain.

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

Development of a framework for sequential Bayesian design of experiments: Application to a pilot-scale solvent-based CO 2 capture process

In this paper, a methodology is developed for sequential design of experiments (SDoE) for process systems and applied to a solvent-based CO 2 capture system. In this approach, the prior knowledge of the system is used to prioritize process data collection at specific operating conditions. These data are then incorporated into a Bayesian inference methodology for updating a stochastic model by refining estimations of its underlying parameters, and the updated model is then used to generate the next set of test runs. Thus, the new knowledge obtained from the data is used to guide subsequent iterations of the experimental runs, ensuring that the overall data collection is maximally informative given that most experimental campaigns, especially at pilot or higher-scale plants, are costly, time-consuming, and resource-limited. The test run objective for this work was to minimize the maximum model prediction uncertainty for key output variables, but the methodology is generic and can be readily applied to other test run objectives. This methodology is applied to an aqueous monoethanolamine (MEA) pilot plant campaign at the National Carbon Capture Center (NCCC) in Wilsonville, Alabama, USA. The SDoE framework was utilized for two iterations, while collecting 18 sets of data representing different process conditions, and this resulted in an overall average reduction in uncertainty of approximately 50% in the prediction of CO 2 capture percentage. Moreover, 11 additional data sets were obtained with variation of absorber packing height for further model validation. This work shows the capability of the SDoE framework to maximize learning given limited resources, allowing for the reduction of model uncertainty, which is of great importance for many applications including reduction of technical risk associated with scale-up and economic analysis.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

Evaluation of Drilling Performance at The Geysers with Machine Learning Methods Using Geologic Data

A recent well, GDC-36, was drilled in The Geysers Geothermal Field served in a Department of Energy-industry to demonstrate improved drilling performance with polycrystalline diamond compact (PDC) bits. Both PDC and roller cone drill bits were used to drill this well. Key challenges encountered during drilling included lost circulation in the mud-drilled section, and bit damage interfacial severity in the deeper, air-drilled section. The objective of this study is to evaluate the drilling performance in relation to the local geological characteristics using machine learning methods. By applying K-clustering to the sonic log data, we were able to identify areas correlated with measured lost circulation. Also, the boundaries defined by clustering of the mineralogical and lithological data from the mud logs correlate well with interfacial severity during drilling. A random forest model was employed to build correlation between drilling data and rock strength. The confined compressive strength (CCS) of the rock in the training of the machine learning model was inferred from the dipole sonic log. The R-squared of the testing data is 0.78, and the RMSE (Root Mean Squared Error) is 0.06. The trained model was used to forecast rock strength for the section where sonic log data are not available. CCS could also be inferred from mud logs provided the relationship between mineralogy and rock strength is established through core testing data.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

The advancing wave front on a sloping channel covered by a rod canopy following an instantaneous dam break

The drag coefficient Cd for a rigid and uniformly distributed rod canopy covering a sloping channel following the instantaneous collapse of a dam was examined using flume experiments. The measurements included space x and time t high resolution images of the water surface h(x, t) for multiple channel bed slopes So and water depths behind the dam Ho along with drag estimates provided by sequential load cells. Using these data, an analysis of the Saint-Venant equation (SVE) for the front speed was conducted using the diffusive wave approximation. An inferred Cd=0.4 from the h(x, t) data near the advancing front region, also confirmed by load cell measurements, is much reduced relative to its independently measured steady-uniform flow case. This finding suggests that drag reduction mechanisms associated with transients and flow disturbances are more likely to play a dominant role when compared to conventional sheltering or blocking effects on Cd examined in uniform flow. The increased air volume entrained into the advancing wave front region as determined from an inflow–outflow volume balance partly explains the Cd reduction from unity.

Mechanics↗
DOE OSTI2022

Inferring plant–plant interactions using remote sensing

Rapid technological advancements and increasing data availability have improved the capacity to monitor and evaluate Earth's ecology via remote sensing. However, remote sensing is notoriously ‘blind’ to fine-scale ecological processes such as interactions among plants, which encompass a central topic in ecology. Here, we discuss how remote sensing technologies can help infer plant–plant interactions and their roles in shaping plant-based systems at individual, community and landscape levels. At each of these levels, we outline the key attributes of ecosystems that emerge as a product of plant–plant interactions and could possibly be detected by remote sensing data. We review the theoretical bases, approaches and prospects of how inference of plant–plant interactions can be assessed remotely. At the individual level, we illustrate how close-range remote sensing tools can help to infer plant–plant interactions, especially in experimental settings. At the community level, we use forests to illustrate how remotely sensed community structure can be used to infer dominant interactions as a fundamental force in shaping plant communities. At the landscape level, we highlight how remotely sensed attributes of vegetation states and spatial vegetation patterns can be used to assess the role of local plant–plant interactions in shaping landscape ecological systems. Synthesis . Remote sensing extends the domain of plant ecology to broader and finer spatial scales, assisting to scale ecological patterns and search for generic rules. Robust remote sensing approaches are likely to extend our understanding of how plant–plant interactions shape ecological processes across scales—from individuals to landscapes. Combining these approaches with theories, models, experiments, data-driven approaches and data analysis algorithms will firmly embed remote sensing techniques into ecological context and open new pathways to better understand biotic interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Flowback Test Analyses at the Utah Frontier Observatory for Research in Geothermal Energy (FORGE) Site

Abstract In 2017 and 2019, injection testing was carried out in three zones in a vertical well in granite at the Frontier Observatory for Research in Geothermal Energy site near Milford, Utah, USA. In several injection cycles, flowback was implemented rather than shut-in. The goal was to explore an alternative to prolonged shut-in periods for inferring closure stress, formation compressibility, and formation permeability (permeability thickness product). The flowback procedures involved a cyclic flowback/shut-in, while pressure decreased. The flowback data are presented, and analyses are shown. The inferred closure stress(es) from flowback analyses are lower than for equivalent injection cycles that were strictly shut-in. Relatively high formation compressibility obtained from the flowback analyses indicates an extensive, fractured system. This study also includes numerical simulation of the flowback events. The numerical model shows that the rebound pressure is not necessarily the lower bound of the minimum principal stress. The signature of stiffness change can be identified as the process when the depletion mainly transitions from hydraulic fracture to natural fractures from numerical analysis. Overall, flowback potentially has advantages over shut-in because of the reduced time to closure.

15 GEOTHERMAL ENERGY↗
DOE OSTI2023

AutoReP: Automatic ReLU Replacement for Fast Private Network Inference

The proliferation of the Machine-Learning-As-A-Service (MLaaS) market has brought to light a number of clients’ data privacy and security concerns. One promising solution is private inference (PI) techniques using cryptographic primitives. These techniques often come with high computation and communication overhead associated with the non-linear operator such as ReLU. Several approaches have been developed in reducing the number of ReLU operations, however, they either require a heuristic threshold selection or introduce significant accuracy drop. This work presents AutoReP, a gradient-based framework for non-linear operators reduction that aims to mitigate these concerns from a systematic perspective. AutoReP automates the process of discrete selection of ReLU and polynomial functions on neurons to accelerate PI applications. We also introduce distribution-aware polynomial approximation (DaPa) to accurately approximate ReLUs under given distribution, preserving model expressivity. Our experimental results demonstrate significant accuracy improvements of 6.12% (94.31%, 12.9K ReLU budget, CIFAR-10), 8.39% (74.92%, 12.9K ReLU budget, CIFAR-100), and 9.45% (63.69%, 55K ReLU budget, Tiny-ImageNet) over current state-of-the-art methods, e.g., SNL. Morever, AutoReP is applied to EfficientNet-B2 on ImageNet dataset, and achieved 75.55% accuracy with 176.1 × ReLU budget reduction.

Peng, Hongwu↗
DOE OSTI2025

Combining Observations and Models: A Review of the CARDAMOM Framework for Data‐Constrained Terrestrial Ecosystem Modeling

The rapid increase in the volume and variety of terrestrial biosphere observations (i.e., remote sensing data and in situ measurements) offers a unique opportunity to derive ecological insights, refine process‐based models, and improve forecasting for decision support. However, despite their potential, ecological observations have primarily been used to benchmark process‐based models, as many past and current models lack the capability to directly integrate observations and their associated uncertainties for parameterization. In contrast, data assimilation frameworks such as the CARbon DAta MOdel fraMework (CARDAMOM) and its suite of process‐based models, known as the Data Assimilation Linked Ecosystem Carbon Model (DALEC), are specifically designed for model‐data fusion. This review, motivated by a recent CARDAMOM community workshop, examines the development and applications of CARDAMOM, with an emphasis on its role in advancing ecosystem process understanding. CARDAMOM employs a Bayesian approach, using a Markov Chain Monte Carlo algorithm to enable data‐driven calibration of DALEC parameters and initial states (i.e., carbon pool sizes) through observation operators. CARDAMOM's unique ability to retrieve localized model process parameters from diverse datasets—ranging from in situ measurements to global satellite observations—makes it a highly flexible tool for analyzing spatially variable ecosystem responses to environmental change. However, assimilating these data also presents challenges, including data quality issues that propagate into model skill, as well as trade‐offs between model complexity, parameter equifinality, and predictive performance. We discuss potential solutions to these challenges, such as reducing parameter equifinality by incorporating new observations. This review also offers community recommendations for incorporating emerging datasets, integrating machine learning techniques, strengthening collaboration with remote sensing, field, and modeling communities, and expanding CARDAMOM's relevance for localized ecosystem monitoring and decision‐making. CARDAMOM enables a deep, mechanistic understanding of terrestrial ecosystem dynamics that cannot be achieved through empirical analyses of observational datasets or weakly constrained models alone.

Bayesian inference↗