Search NASA⌕ Search

SEARCH · Search NASA

Results for “automatic”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Large field-of-view event-mode camera for high-precision epithermal neutron resonance imaging

A large-area event-mode camera system coupled with a 6 LiF-ZnS:Ag scintillator is applied for neutron resonance imaging (NRI) on the energy-resolved neutron imaging (ERNI) flight path, also known as Flight Path 5 (FP5), at the Los Alamos Neutron Science Center (LANSCE). This novel neutron imaging system, featuring a 120 x 120 mm 2 field of view, efficiently captures resonance information across the entire image in a single acquisition, significantly reducing beam time requirements compared to conventional energy-resolved neutron imaging systems. High-quality neutron radiographs with enhanced spatial resolution are achieved through the reconstruction of neutron events based on observations of individual photons emitted from the scintillator. The system demonstrates reduced background through neutron/gamma discrimination capabilities while maintaining sharpness across a large fields of view. In the measurements presented here, a spatial resolution of approximately 340 μm was achieved using center-of-gravity photon cluster centroiding. We demonstrate the system’s capability for quantitatively determining isotopic distributions in various thin samples, as well as automatically reconstructing complex scenes with overlapping resonances from diverse samples. These results are obtained using standard data analysis tools, despite the relatively slow 6 LiF-ZnS:Ag scintillator, which may not be optimal for absorption resonance detection. The capabilities demonstrated here offer a valuable, versatile, and cost-effective solution for high spatial and temporal resolution, large field-of-view energy-resolved neutron imaging, with potential applications across various scientific and industrial domains.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Building molecular model series from heterogeneous CryoEM structures using Gaussian mixture models and deep neural networks

Cryogenic electron microscopy (CryoEM) produces structures of macromolecules at near-atomic resolution. However, building molecular models with good stereochemical geometry from those structures can be challenging and time-consuming, especially when many structures are obtained from datasets with conformational heterogeneity. Here we present a model refinement protocol that automatically generates series of molecular models from CryoEM datasets, which describe the dynamics of the macromolecular system and have near-perfect geometry scores. This method makes it easier to interpret the movement of the protein complex from heterogeneity analysis and to compare the structural dynamics observed from CryoEM data with results from other experimental and simulation techniques.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Bayesian stability and force modeling for uncertain machining processes

Accurately simulating machining operations requires knowledge of the cutting force model and system frequency response. However, this data is collected using specialized instruments in an ex-situ manner. Bayesian statistical methods instead learn the system parameters using cutting test data, but to date, these approaches have only considered milling stability. This paper presents a physics-based Bayesian framework which incorporates both spindle power and milling stability. Initial probabilistic descriptions of the system parameters are propagated through a set of physics functions to form probabilistic predictions about the milling process. The system parameters are then updated using automatically selected cutting tests to reduce parameter uncertainty and identify more productive cutting conditions, where spindle power measurements are used to learn the cutting force model. The framework is demonstrated through both numerical and experimental case studies. Results show that the approach accurately identifies both the system natural frequency and cutting force model.

42 ENGINEERING↗
DOE OSTI2024

A graph neural network-state predictive information bottleneck (GNN-SPIB) approach for learning molecular thermodynamics and kinetics

Molecular dynamics simulations offer detailed insights into atomic motions but face timescale limitations. Enhanced sampling methods have addressed these challenges but even with machine learning, they often rely on pre-selected expert-based features. Here, in this work, we present a Graph Neural Network-State Predictive Information Bottleneck (GNN-SPIB) framework, which combines graph neural networks and the state predictive information bottleneck to automatically learn low-dimensional representations directly from atomic coordinates. Tested on three benchmark systems, our approach predicts essential structural, thermodynamic and kinetic information for slow processes, demonstrating robustness across diverse systems. The method shows promise for complex systems, enabling effective enhanced sampling without requiring pre-defined reaction coordinates or input features.

Zou, Ziyue↗
DOE OSTI2025

Does one need to polish electrodes in an eight pattern? Automation provides the answer

Automation of electrochemical measurements can accelerate the discovery of new electroactive materials. One of the hurdles to automated electrochemical measurement is the pretreatment of electrodes because mechanical polishing is usually conducted manually. Here we investigate the automation of electrochemical measurements using a robotic arm. We demonstrate automated mechanical polishing using a station with a moving polishing pad and evaluate the effect of different polishing patterns. Our automatic method improved the corroded electrodes, and we found the effect of pattern was not significant, which diverges from the current common belief amongst practitioners that a figure eight pattern is best for pretreatment. This research is a step toward automating electrochemistry experiments without human intervention.

Yoshikawa, Naruki [University of Toronto, ON (Cana↗
DOE OSTI2024

Adaptive Fault Current-Limiting Control of MMC for Protection of Multiterminal HVDC Systems

A crucial requirement of the protection system for multi-terminal high-voltage DC (MTDC) transmission is that it is capable of selectively isolating the faulty area from the healthy part of the network using DC circuit breakers (DCCBs), while ensuring continuous operation of converter stations in the healthy part of the network. But in the half-bridge modular multilevel converters (HB-MMCs) based MTDC system, since HB-MMCs do not have fault current absorption capability, when a DC fault occurs, the rising fault currents can quickly reach the blocking threshold within a few milliseconds and disrupt the operation of the MMCs in the healthy part. To facilitate fault-ride-through capability of MTDC system, large DC reactors are often considered in series with DCCBs to reduce the rate of rise of the fault current and prevent blocking the MMCs in the healthy part of the DC networks; however, large DC reactors prohibitively increase the cost of the system, introduce stability issues and can create post-fault oscillations. This paper presents an adaptive fault current-limiting control method for MMCs to avoid their blocking and enable the continuous operation of the healthy part of MTDC systems. The method contains two parts: The first part is based on circulating current feedforward control, which emulates virtual reactors in each arm of an MMC, and is immediately activated when the fault current starts to increase to reduce the rate of rise of the fault current. The second part temporarily bypasses all the submodules when the fault current exceeds a preset threshold, complementing the fault current-limiting effect of the first part. Neither part requires fault detection signals, and they are automatically activated during faults. Simulation case studies of a four-terminal bipolar MMC-based high-voltage DC system are presented to demonstrate the effectiveness of the proposed control methods.

active fault current limiting↗
DOE OSTI2025

Reinforcement Learning‐Based Adaptation of Grid Following Inverter's Internal Controller to Networked Microgrids' Strengths

The varying topological configurations, generator commitments and dispatches, and dynamic load demand lead to changing system's strengths during the operations of networked microgrids. When the system's strengths significantly change, the fixed control gains at large devices may result in unsatisfactory system performance; this necessitates the tuning of the control gains at large devices to adapt to the changing system's strengths. In this paper, observer-based reinforcement learning (RL) is utilised to automatically tune the proportional-integral (PI) gains of phase lock loop (PLL) controller of grid-following (GFL) inverters to adapt to the changing strengths of microgrids and networked microgrids. The RL agent in this framework augments an observer predicting system's strengths, from which the RL control policy will adjust accordingly to tune the PLL controller's gains towards the system's strengths. Also, to enhance the control performance, the recently introduced Barrier function-based RL framework is leveraged for the design of reward function to prevent the high frequency nadir. An operational 26 kV electric distribution system, which is modelled as networked microgrids, is used to illustrate the need and effectiveness of the proposed RL-tuned control.

frequency response↗
DOE OSTI2024

Transitioning GlideinWMS, a multi domain distributed workload manager, from GSI proxies to tokens and other granular credentials

GlideinWMS is a distributed workload manager that has been used in production for many years to provision resources for experiments like CERN’s CMS, many Neutrino experiments, and the OSG. Its security model was based mainly on GSI (Grid Security Infrastructure), using X.509 certificate proxies and VOMS (Virtual Organization Membership Service) extensions. Even when other credentials, like SSH keys, were used to authenticate with resources, proxies were also added all the time, to establish the identity of the requestor and the associated memberships or privileges. This single credential was used for everything and was, often implicitly, forwarded wherever needed. The addition of identity and access tokens and the phase-out of GSI forced us to reconsider the security model of GlideinWMS, to handle multiple credentials which can differ in type, technology, and functionality. Both identity tokens and access tokens are supported. GSI proxies even if no more mandatory, are still used, together with various JWT (JSON Web Token) based tokens and other certificates. The functionality of the credentials, defined by issuer, audience, and scope, also differ: a credential can allow access to a computing resource, or can protect the GlideinWMS framework from tampering, or can grant read or write access to storage, can provide an identity for accounting or auditing, or can provide a combination of any the formers. Furthermore, the tools in use do not include automatic forwarding and renewal of the new credentials so credential lifetime and renewal requirements became part of the discussion as well. In this paper, we will present how GlideinWMS was able to change its design and code to respond to all these changes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Reconstruction framework advancements to support streaming for the ePIC detector at the EIC

The ePIC collaboration adopted the JANA2 framework to manage its reconstruction algorithms. This framework has since evolved substantially in response to ePIC’s needs. There have been three main design drivers: integrating cleanly with the Podio-based data models and other layers of the key4hep stack, enabling external configuration of existing components, and supporting timeframe splitting for streaming readout. The result is a unified component model featuring a new declarative interface for specifying inputs, outputs, parameters, services, and resources. This interface enables the user to instantiate, configure, and wire components via an external file. One critical new addition to the component model is a hierarchical decomposition of data boundaries into levels such as Run, Timeframe, PhysicsEvent, and Subevent. Two new component abstractions, Folder and Unfolder, are introduced in order to traverse this hierarchy, e.g. by splitting or merging. The pre-existing components can now operate at different event levels, and JANA2 will automatically construct the corresponding parallel processing topology. This means that a user may write an algorithm once, and configure it at runtime to operate on timeframes or on physics events. Overall, these changes mean that the user requires less knowledge about the framework internals, obtains greater flexibility with configuration, and gains the ability to reuse the existing abstractions in new streaming contexts.

Brei, Nathan [Thomas Jefferson National Accelerato↗
DOE OSTI2025

Label-based Virtual Directories In dCache

Traditional filesystems organize data in directories. These directories are typically a collection of files whose grouping is based on a single criterion, e.g., the starting date of an experiment, experiment name, beamline ID, measurement device, or instrument. However, each file in a directory can belong to several logical groups, such as a special event type, experiment condition, or a part of a selected dataset. dCache is a storage system developed to store large amounts of scientific data, used by many HEP and Photon Science experiments. With recent developments in dCache, we have introduced a concept of file tagging, which dynamically groups files with the same label into virtual directories. The file labels can be added, removed, renamed, and deleted through the admin interface or via REST API. The files in virtual directories are exposed through all protocols supported by dCache. This contribution will describe the details of the implementation for file tagging in dCache and present our future development plans on automatic metadata extractions, a feature that will significantly simplify data management. Additionally, we are exploring the future use of virtual directories as a way to translate scientific data catalogs into filesystem views for direct data analysis.

Sahakyan, Marina [DESY]↗
DOE OSTI2025

Validation of 3D cryoEM single-particle reconstruction correctness and handedness with Ewald's sphere correction

The correct description of quantum scattering places the observed scattering contributions on the Ewald's sphere and its Friedel mate copy. In electron microscopy, due to the large radius of the Ewald's sphere, these scattering contributions are typically merged during data analysis. We present an approach that separates and factorizes those contributions into real and imaginary components of the image. When an inverted solution is calculated, the map derived from the real component of the image generates an inverted solution, while the map derived from the imaginary component of the image generates an inverted and sign-flipped solution. Therefore, the sign of correlation between reconstructions derived from the real and imaginary components provides the automatic determination of handedness and additional validation for the quality of 3D reconstructions. The factorization and its implementation are robust enough to be routinely used in single-particle reconstructions, even at resolutions below the limit where the curvature of the Ewald's sphere affects the overall signal-to-noise ratio.

Chemistry↗
DOE OSTI2024

Identifiability and characterization of transmon qutrits through Bayesian experimental design

Robust control of a quantum system is essential to utilize the current noisy quantum hardware to its full potential, such as quantum algorithms. To achieve such a goal, a systematic search for an optimal control for any given experiment is essential. The design of optimal control pulses requires accurate numerical models and, therefore, accurate characterization of the system parameters. We present an online Bayesian approach for quantum characterization of qutrit systems, which automatically and systematically identifies optimal experiments that provide maximum information on the system parameters, thereby greatly reducing the number of experiments that need to be performed on the quantum testbed. Unlike most characterization protocols that provide point-estimates of the parameters, the proposed approach is able to estimate their probability distribution. The applicability of the Bayesian experimental design technique was demonstrated on test problems, where each experiment was defined by a parameterized control pulse. In addition to this, we also present an approach for iterative pulse extension, which is robust under uncertainties in transition frequencies and coherence times, and shot noise, despite being initialized with wide uninformative priors. Furthermore, we provide a mathematical proof of the theoretical identifiability of the model parameters and present conditions on the quantum state under which the parameters are identifiable. The proof and conditions for identifiability are presented for both closed and open quantum systems using the Schrödinger equation and the Lindblad master equation, respectively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations

In many fields, from semiconductors for opto-electronic applications to ionic liquids (ILs) for separations, the glass transition temperature (Tg) of a material is a useful gauge for its potential use in practical settings. As a result, there is a great deal of interest in predicting Tg using molecular simulations. However, the uncertainty and variation in the trend shift method, a common approach in simulations to predict Tg, can be high. This is due to the need for human intervention in defining a fitting range for linear fits of density with temperature assumed for the liquid and glass phases across the simulated cooling. The definition of such fitting ranges then defines the estimate for the Tg as the intersection of linear fits. We eliminate this need for human intervention by leveraging the Shapiro–Wilk normality test and proposing an algorithm to define the fitting ranges and, consequently, Tg. Through this integration, we incorporate into our automated methodology that residuals must be normally distributed around zero for any fit, a requirement that must be met for any regression problem. Consequently, fitting ranges for realizing linear fits for each phase are statistically defined rather than visually inferred, obtaining an estimate for Tg without any human intervention. The method is also capable of finding multiple linear regimes across density vs temperature curves. We compare the predictions of our proposed method across multiple IL and semiconductor molecular dynamics simulation results from the literature and compare other proposed methods for automatically detecting Tg from density–temperature data. We believe that our proposed method would allow for more consistent predictions of Tg. We make this methodology available and open source through GitHub.

Chemistry↗
DOE OSTI2024

Deep learning-driven super-resolution in Raman hyperspectral imaging: Efficient high-resolution reconstruction from low-resolution data

Deep learning (DL) has become an indispensable tool in hyperspectral data analysis, automatically extracting valuable features from complex, high-dimensional datasets. Super-resolution reconstruction, an essential aspect of hyperspectral data, involves enhancing spatial resolution, particularly relevant to low-resolution hyperspectral data. Yet, the pursuit of super-resolution in hyperspectral analysis is fraught with challenges, including acquiring ground truth high-resolution data for training, generalization, and scalability. The pressing issue of extended spectral acquisition times, notably for high-resolution scans, is a significant roadblock in hyperspectral imaging. Super-resolution methods offer a promising solution by providing higher spatial resolution data to expedite data collection and yield more efficient outcomes. This paper delves into a practical application of these concepts using Raman imaging, where spectral acquisition times can be prohibitively long. In this context, DL-based super-resolution models demonstrate their efficacy by predicting and reconstructing high-resolution Raman data from low-resolution input, eliminating the need for resource-intensive high-resolution scans. While previous work often relied on substantial high-resolution datasets, this study showcases the ability to achieve similar outcomes even with limited data, presenting a more practical and cost-effective approach. In conclusion, the results offer a glimpse into the transformative potential of this technology to streamline hyperspectral imaging applications by saving valuable time and resources through the successful generation of high-resolution data from low-resolution inputs.

42 ENGINEERING↗
DOE OSTI2024

ETHOS: An automated framework to generate multi-fidelity constitutive data tables and propagate uncertainties to hydrodynamic simulations

Accurate constitutive data, such as equations of state and plasma transport coefficients, are necessary for reliable hydrodynamic simulations of plasma systems such as fusion targets, planets, and stars. Here, we develop a framework for automatically generating transport-coefficient tables using a parameterized model that incorporates data from both high-fidelity sources (e.g., density functional theory calculations and reference experiments) and lower-fidelity sources (e.g., average-atom and analytic models). The framework incorporates uncertainties from these multi-fidelity sources, generating ensembles of optimally diverse tables that are suitable for uncertainty quantification of hydrodynamic simulations. We illustrate the utility of the framework with magnetohydrodynamic simulations of magnetically launched flyer plates, which are used to measure material properties in pulsed-power experiments. We explore how changes in the uncertainties assigned to the multi-fidelity data sources propagate to changes in simulation outputs and find that our simulations are most sensitive to uncertainties near the melting transition. The presented framework enables computationally efficient uncertainty quantification that readily incorporates new high-fidelity measurements or calculations and identifies plasma regimes where additional data will have high impact.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Similarity for downscaled kinetic simulations of electrostatic plasmas: Reconciling the large system size with small Debye length

A simple similarity has been proposed for kinetic (e.g., particle-in-cell) simulations of plasma transport that can effectively address the long-standing challenge of reconciling the tiny Debye length with the vast system size. This applies to both transport in unmagnetized plasma and parallel transport in magnetized plasmas, where the characteristics length scales are given by the Debye length, collisional mean free paths, and the system or gradient lengths. The controlled scaled variables are the configuration space, x/L, and an artificial Coulomb Logarithm, L ln Λ, for collisions, while the scaled time, t/L, and electric field, LE, are automatic outcomes. The similarity properties are examined, demonstrating that the macroscopic transport physics is preserved through a similarity transformation while keeping the microscopic physics at its original scale of Debye length. To showcase the utility of this approach, two examples of 1D plasma transport problems were simulated using the VPIC code: the plasma thermal quench in tokamaks [Li et al., Nuclear Fusion 63, 066030 (2023)] and the plasma sheath in the high-recycling regime [Li et al., Physics of Plasmas 30, 063505 (2023)].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Unsupervised discovery of extreme weather events using universal representations of emergent organization

Spontaneous self-organization is ubiquitous in systems far from thermodynamic equilibrium. While organized structures that emerge dominate transport properties, universal representations that identify and describe these key objects remain elusive. Here, we introduce a theoretically grounded framework for describing emergent organization that, via data-driven algorithms, is constructive in practice. Its building blocks are spacetime lightcones that embody how information propagates across a system through local interactions. We show that predictive equivalence classes of lightcones—local causal states—capture organized behaviors in complex spatiotemporal systems. Employing an unsupervised physics-informed machine learning algorithm and a high-performance computing implementation, we demonstrate automatically discovering organized structures in two real-world domain science problems. We show that local causal states identify vortices and track their power-law decay behavior in two-dimensional fluid turbulence. We then show how to detect and track familiar extreme weather events—hurricanes and atmospheric rivers—and discover other novel structures associated with precipitation extremes in high-resolution climate data at the grid-cell level.

Rupe, Adam [Pacific Northwest National Laboratory ↗