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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Robust and scalable uncertainty estimation with conformal prediction for machine-learned interatomic potentials

Abstract Uncertainty quantification (UQ) is important to machine learning (ML) force fields to assess the level of confidence during prediction, as ML models are not inherently physical and can therefore yield catastrophically incorrect predictions. Established a-posteriori UQ methods, including ensemble methods, the dropout method, the delta method, and various heuristic distance metrics, have limitations such as being computationally challenging for large models due to model re-training. In addition, the uncertainty estimates are often not rigorously calibrated. In this work, we propose combining the distribution-free UQ method, known as conformal prediction (CP), with the distances in the neural network’s latent space to estimate the uncertainty of energies predicted by neural network force fields. We evaluate this method (CP+latent) along with other UQ methods on two essential aspects, calibration, and sharpness, and find this method to be both calibrated and sharp under the assumption of independent and identically-distributed (i.i.d.) data. We show that the method is relatively insensitive to hyperparameters selected, and test the limitations of the method when the i.i.d. assumption is violated. Finally, we demonstrate that this method can be readily applied to trained neural network force fields with traditional and graph neural network architectures to obtain estimates of uncertainty with low computational costs on a training dataset of 1 million images to showcase its scalability and portability. Incorporating the CP method with latent distances offers a calibrated, sharp and efficient strategy to estimate the uncertainty of neural network force fields. In addition, the CP approach can also function as a promising strategy for calibrating uncertainty estimated by other approaches.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Machine Learning with Gradient-Based Optimization of Nuclear Waste Vitrification with Uncertainties and Constraints

Gekko is an optimization suite in Python that solves optimization problems involving mixed-integer, nonlinear, and differential equations. The purpose of this study is to integrate common Machine Learning (ML) algorithms such as Gaussian Process Regression (GPR), support vector regression (SVR), and artificial neural network (ANN) models into Gekko to solve data based optimization problems. Uncertainty quantification (UQ) is used alongside ML for better decision making. These methods include ensemble methods, model-specific methods, conformal predictions, and the delta method. An optimization problem involving nuclear waste vitrification is presented to demonstrate the benefit of ML in this field. ML models are compared against the current partial quadratic mixture (PQM) model in an optimization problem in Gekko. GPR with conformal uncertainty was chosen as the best substitute model as it had a lower mean squared error of 0.0025 compared to 0.018 and more confidently predicted a higher waste loading of 37.5 wt% compared to 34 wt%. The example problem shows that these tools can be used in similar industry settings where easier use and better performance is needed over classical approaches. Future works with these tools include expanding them with other regression models and UQ methods, and exploration into other optimization problems or dynamic control.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Response of hypoxia to future climate change is sensitive to methodological assumptions

Climate-induced changes in hypoxia are among the most serious threats facing estuaries, which are among the most productive ecosystems on Earth. Future projections of estuarine hypoxia typically involve long-term multi-decadal continuous simulations or more computationally efficient time slice and delta methods that are restricted to short historical and future periods. We make a first comparison of these three methods by applying a linked terrestrial–estuarine model to the Chesapeake Bay, a large coastal-plain estuary in the eastern United States. Results show that the time slice approach accurately captures the behavior of the continuous approach, indicating a minimal impact of model memory. However, increases in mean annual hypoxic volume by the mid-twenty-first century simulated by the delta approach (+ 19%) are approximately twice as large as the time slice and continuous experiments (+ 9% and + 11%, respectively), indicating an important impact of changes in climate variability. Our findings suggest that system memory and projected changes in climate variability, as well as simulation length and natural variability of system hypoxia, should be considered when deciding to apply the more computationally efficient delta and time slice methods.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Dual linear delta assemblies, linear delta systems, and related methods

A dual linear delta assembly includes a frame, a first linear delta system, and a second linear delta system concentric with the first linear delta system. Each of the first linear delta system and the second linear delta system may include rails mounted to the frame, linear actuators, each linear actuator coupled to a respective rail of the rails and configured to translate along a longitudinal length of the respective rail, pairs of parallel rods each operably coupled to a respective linear actuator of the linear actuators, and a platform coupled to a longitudinal end of each of the pairs of parallel rods opposite the respective linear actuator of the linear actuators.

Crawford, Anthony L.↗
DOE OSTI2021

Linear delta systems, hexapod systems, and related methods

A linear delta system includes a support frame, rails mounted to the support frame, linear actuators, each linear actuator configured to translate along a longitudinal length of a respective rail, pairs of parallel rods each coupled to the linear actuators, a platform coupled to a longitudinal end of each of the pairs of parallel rods opposite the respective linear actuator, and an object coupled to the platform. Longitudinal axes of the rails are oriented parallel to each other and lie within a common plane or an uncommon plane. A method of forming a linear delta system includes mounting rails to a support frame, the rails having longitudinal axes that are parallel to each other and lying within a common plane, coupling a linear actuator to each of the rails, coupling a pair of parallel rods to each linear actuator, and coupling a platform to the pairs of parallel rods.

Crawford, Anthony L.↗
DOE OSTI2021

Linear delta systems with additional degrees of freedom and related methods

A linear delta system includes a frame, rails secured to the frame, linear actuators, each linear actuator coupled to a respective rail and configured to translate along a longitudinal length of the respective rail, pairs of parallel rods each operably coupled to a respective linear actuator, a platform coupled to the pairs of parallel rods, structure configured to movable couple an object to the platform; and at least one degree of freedom imparting assembly including a profiled rod extending in a direction parallel to the rails and a drive unit configured to rotate the profiled rod, wherein the at least one degree of freedom imparting assembly is configured to impart a degree of freedom to the object.

Crawford, Anthony L.↗
DOE OSTI2023

Method and apparatus for a page-local delta-based prefetcher

A method includes recording a first set of consecutive memory access deltas, where each of the consecutive memory access deltas represents a difference between two memory addresses accessed by an application, updating values in a prefetch training table based on the first set of memory access deltas, and predicting one or more memory addresses for prefetching responsive to a second set of consecutive memory access deltas and based on values in the prefetch training table.

Mashimo, Susumu↗
DOE OSTI2020

Method for active sensor signal optimization

A system and method for optimizing a fiber optic sensor by properly clocking or rotationally orienting a window with a fiber optic focuser. This method may include shining light through the focuser into the window and receiving with a reflectometer a first reflection from a first surface of the window and a second reflection from a second surface of the window. Next, the method may include calculating a delta of intensities between the first and second reflections, and then rotating an orientation of the window to a next rotational orientation. The steps of rotating the orientation of the window, receiving reflections, and calculating their delta may be repeated any plurality of times to solve for a plurality of deltas. Then, the method may include the steps of determining which one of the deltas is the largest and fixing the window to the focuser at a rotational orientation associated therewith.

42 ENGINEERING↗
DOE OSTI2021

Real-Time Lossless Compression for Ultra-High-Density Synchrophasor and Point on Wave Data

Modern advanced Phasor Measurement Units (PMUs) are developed with ultra-high reporting rates to meet the demand for monitoring the power systems dynamics in detail. Due to the large volume of data, the communication and storage systems are seriously challenged with the presence of Ultra-High-Density (UHD) synchrophasor and Point on Wave (POW) data. Therefore, it is an urgent task to compress the UHD data for more efficient communication and data storage. This paper proposes several methods to compress the synchrophasor and POW data in a lossless manner. First, an Improved-Time-Series-Special Compression (ITSSC) method is proposed to compress the UHD frequency data. Second, a Delta-difference Huffman method is combined with the TSSC algorithm to compress the UHD phase angle data. Finally, a cyclical high-order delta modulation method is proposed to compress the UHD POW data. The proposed models are extensively tested and compared with different existing lossless compression algorithms using the field-collected synchrophasor and POW data at different reporting rates. The results indicate that the proposed algorithms are efficient in performing lossless compression for the UHD synchrophasor and POW data in real time.

42 ENGINEERING↗
DOE OSTI2023

Multigrid Reduction in Time for Chaotic and Hyperbolic Problems (Final Report)

The coming massive parallelism of exascale computing presents a pressing challenge for the many DOE simulations of time-dependent partial differential equations (PDEs), which typically use traditional sequential time stepping methods. Since this traditional approach is inherently serial, it presents a sequential bottleneck when moving to exascale computing, because future performance gains will come through greater concurrency, not faster clock speeds. Thus, the goal of this work is to research parallelism in time, i.e., methods that compute multiple time values simultaneously, not sequentially. The focus will be on hyperbolic and chaotic problems of interest to DOE, with the goal of enabling scalable simulations of time-dependent hyperbolic and chaotic problems on future architectures. The chosen methodology for solving these problems parallel-in-time is multigrid, because multigrid (when it works) is a powerful, optimal, and scalable solver for discretized PDEs. Multigrid is already commonly used in many DOE simulations for scalably and optimally solving space-only PDE problems. The areas of hyperbolic and chaotic problems are chosen because of their relevance to problems of programmatic interest to DOE. However, these problems are also well-known to be difficult for parallelin-time methods, with the most common method, parareal, diverging in many cases. The current state-of-the-art for parallel-in-time at LLNL is the multigrid reduction in time (MGRIT) XBraid package, which also struggles for such problems, while still showing some improvement over parareal. In summary, new methods are needed for an efficient parallel-in-time scheme for hyperbolic and chaotic problems, and this work shall research promising new multigrid methods in this area. In particular, this work shall continue researching the directions from the current collaboration with Dr. Falgout, which are laid out in the work Toward Parallel in Time for Chaotic Dynamical Systems and showed the first known results of a parallel-in-time speedup for a chaotic problem. This work outlines two key improvements to XBraid for chaotic problems, the so-called “theta” and “delta-correction” methods. Here, these two improvements will be implemented in a high-performance but general way in XBraid and explored for more complicated problems. We will additionally research, as time allows, improvements to these techniques, as well as multigrid relaxation techniques based on Least Squares Shadowing (LSS by Wang) and a nonintrusive block tridiagonal solver based on MGRIT, called TriMGRIT.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Multigrid Reduction in Time for Chaotic and Hyperbolic Problems (Final Report)

The coming massive parallelism of exascale computing presents a pressing challenge for the many DOE simulations of time-dependent partial differential equations (PDEs), which typically use traditional sequential time stepping methods. Since this traditional approach is inherently serial, it presents a sequential bottleneck when moving to exascale computing, because future performance gains will come through greater concurrency, not faster clock speeds. Thus, the goal of this work is to research parallelism in time, i.e., methods that compute multiple time values simultaneously, not sequentially. The focus will be on hyperbolic and chaotic problems of interest to DOE, with the goal of enabling scalable simulations of time-dependent hyperbolic and chaotic problems on future architectures. The chosen methodology for solving these problems parallel-in-time is multigrid, because multigrid (when it works) is a powerful, optimal, and scalable solver for discretized PDEs. Multigrid is already commonly used in many DOE simulations for scalably and optimally solving space-only PDE problems. The areas of hyperbolic and chaotic problems are chosen because of their relevance to problems of programmatic interest to DOE. However, these problems are also well-known to be difficult for parallel-in-time methods, with the most common method, parareal, diverging in many cases. The current state of-the-art for parallel-in-time at LLNL is the multigrid reduction in time (MGRIT) XBraid package, which also struggles for such problems, while still showing some improvement over parareal. In summary, new methods are needed for an efficient parallel-in-time scheme for hyperbolic and chaotic problems, and this work shall research promising new multigrid methods in this area. In particular, this work shall continue researching the directions from the current collaboration with Dr. Falgout, which are laid out in the work Toward Parallel in Time for Chaotic Dynamical Systems and showed the first known results of a parallel-in-time speedup for a chaotic problem. This work outlines two key improvements to XBraid for chaotic problems, the so-called “theta” and “delta-correction” methods. Here, these two improvements will be further researched and improved (including with a new relaxation method inspired by on Least Squares Shadowing (LSS)) and explored for more complicated problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Analysis of overlapping count data

Counts of a specific characteristic were obtained within regions defined on an object that was manufactured in a proprietary setting. The count regions were altered during production and resulted in misaligned or overlapping count data. A closed-formula maximum likelihood estimator (MLE) of the new region means is derived using all of the available count data and an independent Poisson model. The MLE is shown to be preferable to estimators constructed using generalized linear models for the overlapping data setting. This closed-form estimator extends to over-dispersed overlapping count data as the quasi-MLE and also performs well with correlated overlapping count data. Standard errors for the estimator are approximated and are validated with a simulation study. Additionally, the methods are extended to overlapping multinomial data. Illustrative examples of the methods are provided throughout the paper and are reproducible with the supplemental R code. Additionally, proofs of the paper’s results are also included in the supplemental material.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Results of the first implementation of RF phase signature matching at LANSCE

The LINAC at the Los Alamos Neutron Science Center (LANSCE) has been utilizing the Delta-t method to match the RF cavities to the design acceleration parameters since its commissioning in 1972. The differences in time-of-flight between two subsequent Beam Position and Phase Monitors (BPPMs) are measured with both accelerated and drifting beams, depending on the whether the module is set to on or off. The algorithm optimizes the module amplitude and phase via iterative measurements if the initial phase is in the vicinity of the design value. With an upgrade to a faster readout system, a scan over the whole RF cavity phase range requires relatively less time than the classical optimization procedure. The Phase Scan Signature Matching (PSSM) method provides a time-efficient method that ensures the phase selection lands on the bunching side and empowers future analyses to build module-specific models. The PSSM also utilizes a direct model to determine the correct amplitude to sub-percent level instead of using linearized matrices. Furthermore, lacking a reliable energy measurement method in the LINAC, we measure the beam phases at two downstream locations to increase the precision of energy measurements. In this letter, we also discuss the sensitivities of PSSM, error propagation, and the implementation results for the 2019 and 2020 beam cycles.

47 OTHER INSTRUMENTATION↗