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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

In-Situ Process Monitoring Evaluation and Demonstration using Advanced Characterization with Laser Powder Bed Systems

Oak Ridge National Laboratory’s (ORNL) Manufacturing Demonstration Facility (MDF) worked with EOS Group to evaluate the current in-situ sensor capabilities of an EOS M290 Laser Powder Bed Fusion machine. The M290 was fitted with a 1 Mega-Pixel (MP) grayscale visible-light camera and a 5 MP temporally integrated (TI) near-infrared (NIR) camera. One print from stainless steel (SS) 316 and two from Inconel 625 (IN625) were performed where data including in-situ imaging and a machine log file were captured. These data were subsequently analyzed using a Dynamic Multi-Scale Segmentation Convolutional Neural Network (DMSCNN) trained on user defined classes and correlated to as-printed flaws, in the form of porosity, discovered in X-Ray Computed Tomography (XCT). In Phase I, two indications were detected in-situ and spatially correlated to stochastic lack-of-fusion flaws discovered using XCT. In Phase II, using these links from in-situ signatures to XCT flaw populations, a second neural network (NN) was trained to create a Voxelized Property Prediction Model (VPPM) to predict porosity percentages within the part using only features garnered from the in-situ data from two IN625 complex geometries. The VPPM was able to accurately predict porosity values for IN625 parts with an R 2 value of 0.764.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Neural network approaches for parameterized optimal control

Here, we consider numerical approaches for deterministic, finite-dimensional optimal control problems whose dynamics depend on unknown or uncertain parameters. We seek to amortize the solution over a set of relevant parameters in an offline stage to enable rapid decision-making and be able to react to changes in the parameter in the online stage. To tackle the curse of dimensionality arising when the state and/or parameter are high-dimensional, we represent the policy using neural networks. We compare two training paradigms: First, our model-based approach leverages the dynamics and definition of the objective function to learn the value function of the parameterized optimal control problem and obtain the policy using a feedback form. Second, we use actor-critic reinforcement learning to approximate the policy in a data-driven way. Using an example involving a two-dimensional convection-diffusion equation, which features high-dimensional state and parameter spaces, we investigate the accuracy and efficiency of both training paradigms. While both paradigms lead to a reasonable approximation of the policy, the model-based approach is more accurate and considerably reduces the number of PDE solves.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Even Higher-Level Synthesis: An Exploration of AI Hardware Accelerators using HLS4ML

With the rise of artificial intelligence, the popularization of deep learning, and a constantly evolving industry, the demand for flexible and efficient tools has never been greater. As algorithms grow more complex, their runtime and energy consumption increase exponentially. Customized hardware accelerators, long used for specific mathematical operations, remain essential for managing modern applications' computational and power demands. Hardware accelerators can speed up complex computations by orders of magnitude, but their manual design and verification processes are often challenging and time-consuming. High-Level Synthesis (HLS) provides a solution by transforming high-level algorithm descriptions, typically written in C++ or SystemC, into synthesizable RTL suitable for hardware implementation. This approach reduces development time for RTL engineers while offering flexibility beyond what traditional handwritten RTL can provide. We extended this capability to the machine-learning domain with the open-source framework hls4ml, which allows neural networks trained in Python frameworks like Tensorflow or PyTorch to be synthesized into efficient hardware representations for the traditional FPGA and ASIC flows. This breakthrough addresses the growing need for reduced design turnaround and easy verification of ML hardware accelerators with low latency and power efficiency constraints. During this tutorial, we will demonstrate how Python complements HLS by simplifying the ML design process, bridging the gap between software and hardware development. Attendees will explore how we translate neural networks modeled in Python into fixed-point C++ models suitable for HLS workflows. We will dive into strategies like Value-Range Analysis and Quantization-Aware Training, which optimize these designs for deployment and evaluate their accuracy, power consumption, and energy efficiency. To exemplify these concepts, experts from Fermilab will share their experiences applying this technology to high-energy physics experiments, where real-time, low-latency processing is critical. Over the years, Fermilab engineers have demonstrated how deep neural networks, optimized for hardware using hls4ml, can meet the stringent requirements of trigger systems at the CERN Large Hadron Collider. These systems rely on rapid decision-making to process immense data volumes while retaining only the most relevant events for further analysis. The application of hls4ml has also been extended to innovative technologies like smart pixel arrays. These smart pixels integrate ML inference capabilities directly into sensor devices, enabling localized data processing at the pixel level. This approach drastically reduces the need to transmit raw data to external processing units, significantly decreasing power consumption and latency. By embedding neural networks within the pixel architecture, the smart pixels can identify and prioritize relevant data in real time, providing a highly efficient solution for edge computing in scenarios such as particle detectors and imaging systems. Fermilab's work highlights the potential of hardware-accelerated ML in scenarios where both speed and power efficiency are mission-critical. Through this tutorial, attendees will gain valuable insights into the challenges and solutions of deploying ML in hardware. Understanding how HLS and hls4ml streamline the development of neural network-based hardware accelerators is fundamental for the industry's future. Participants will learn how these technologies are shaping the future of AI and scientific computing.

Di Guglielmo, Giuseppe [Fermilab]↗
DOE OSTI2025

Evaluation of data driven low-rank matrix factorization for accelerated solutions of the Vlasov equation

Low-rank methods have shown success in accelerating simulations of a collisionless plasma described by the Vlasov equation, but still rely on computationally costly linear algebra every time step. We propose a data-driven factorization method using artificial neural networks, specifically with convolutional layer architecture, that trains on existing simulation data. At inference time, the model outputs a low-rank decomposition of the distribution field of the charged particles, and we demonstrate that this step is faster than the standard linear algebra technique. Numerical experiments show that the method achieves comparable reconstruction accuracy for interpolation tasks, generalizing to unseen test data in a manner beyond just memorizing training data; patterns in factorization also inherently followed the same numerical trend as those within algebraic methods (e.g., truncated singular-value decomposition). However, when training on the first 70% of a time-series data and testing on the remaining 30%, the method fails to meaningfully extrapolate. Despite this limiting result, the technique may have benefits for simulations in a statistical steady-state or otherwise showing temporal stability. These results suggest that while the model offers a computationally efficient alternative for datasets with temporal stability, its current formulation is best suited for interpolation rather than for predicting future states in time-evolving systems. This study thus lays the groundwork for further refinement of neural network-based approaches to low-rank matrix factorization in high-dimensional plasma simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Bayesian Entropy Neural Networks for physics-aware prediction

This article addresses the need for deep learning models to integrate well-defined constraints into their outputs, driven by their application in surrogate models, learning with limited data and partial information, and scenarios requiring flexible model behavior to incorporate non-data sample information. We introduce Bayesian Entropy Neural Networks (BENN), a framework grounded in Maximum Entropy (MaxEnt) principles, designed to impose constraints on Bayesian Neural Network (BNN) predictions. BENN is capable of constraining not only the predicted values but also their derivatives and variances, ensuring a more robust and reliable model output. To achieve simultaneous uncertainty quantification and constraint satisfaction, we employ the method of multipliers approach. This allows for the concurrent estimation of neural network parameters and the Lagrangian multipliers associated with the constraints. Our experiments, spanning diverse applications such as beam deflection modeling and microstructure generation, demonstrate the effectiveness of BENN. The results highlight significant improvements over traditional BNNs and showcase competitive performance relative to contemporary constrained deep learning methods.

14 SOLAR ENERGY↗
DOE OSTI2024

Uniformly decaying subspaces for error-mitigated quantum computation

Here, we present a general condition to obtain subspaces that decay uniformly in a system governed by the Lindblad master equation and use them to perform error-mitigated quantum computation. The expectation values of dynamics encoded in such subspaces are unbiased estimators of noise-free expectation values. In analogy to the decoherence free subspaces which are left invariant by the action of Lindblad operators, we show that the uniformly decaying subspaces are left invariant (up to orthogonal terms) by the action of the dissipative part of the Lindblad equation. We apply our theory to a system of qubits and qudits undergoing relaxation with varying decay rates and show that such subspaces can be used to eliminate bias up to first-order variations in the decay rates without requiring full knowledge of noise. Since such a bias cannot be corrected through standard symmetry verification, our method can improve error mitigation in dual-rail qubits and, given partial knowledge of noise, can perform better than probabilistic error cancellation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Numerical Modeling of a Two-Stage Ocean Current Turbine

The Equinox Ocean Turbines (EQOT) current energy converter has a unique design with power generation in two small-diameter turbines attached to the tips of a large-diameter passive rotor. This configuration offers some key advantages for capturing ocean currents. With no centrally placed generator, almost no reaction torque is required at the nacelle of the main large-diameter rotor, and the small-diameter tip turbine generators operate at a higher speed and lower torque. The physics that determine the performance and loads on the turbine are also unique. The interactions of the flow field between the two stages and the general architecture of the system cannot be captured with traditional mid-fidelity modeling tools. For design iterations and large sets of load cases, it is important to have mid-fidelity models that can capture the important phenomenon with enough accuracy to identify global trends. This work uses a limited set of high-fidelity computational fluid dynamics (CFD) simulations to help inform the selection of and construction of a custom mid-fidelity model. Mid-fidelity modeling approaches were verified by comparing key turbine performance quantities to those found with the CFD model. Hydrodynamic interactions of the two-stage rotor were identified through high-fidelity CFD modeling. This highlighted the impact of the main rotor tip vortex and wake on the secondary rotor apparent inflow. This results in a relative flow rotation and sharp deficit, that change the optimal secondary rotor rotation speed and adds unsteadiness to the blade loading respectively. Multiple mid-fidelity approaches were evaluated for their ability to capture these effects. A simple approximation of the combined-stage performance based on single-stage BEM provides a reasonable rough prediction, especially near the peak TSR values, with some larger discrepancy at higher TSRs. Predicting the combined-stage performance based on single-stage CFD data improves this prediction across the TSR range. Although the combined-stage modeling in OLAF was not successful in this stage of the project, it showed promise as a mid-fidelity method, assuming the parameters can be tuned to account for the significant differences in time and length scales between the main and secondary rotors. This may be addressed through code changes in future work. A significant finding from the OLAF work was the agreement between the vortex core radius values found independently via a parameter space search and via CFD. The technique of using single-stage secondary rotor BEM, with a custom inflow taken from single-stage main rotor CFD or OLAF, provides an efficient method to capture one-way coupled flow interactions. This method provided generally good predictions of the impact of the flow rotation on the secondary rotor but struggled to accurately predict the peaks of the unsteady load progression. Future work could include some superposition of a tuned main rotor trailing edge viscous wake into the custom inflow to better predict this interaction.

16 TIDAL AND WAVE POWER↗
DOE OSTI2025

NEAR: Neural Embeddings for Amino acid Relationships

Protein language models (PLMs) have recently demonstrated potential to supplant classical protein database search methods based on sequence alignment, but are slower than common alignment-based tools and appear to be prone to a high rate of false labeling. Here, we present NEAR, a method based on neural representation learning that is designed to improve both speed and accuracy of search for likely homologs in a large protein sequence database. NEAR’s ResNet embedding model is trained using contrastive learning guided by trusted sequence alignments. It computes per-residue embeddings for target and query protein sequences, and identifies alignment candidates with a pipeline consisting of residue-level k-NN search and a simple neighbor aggregation scheme. Tests on a benchmark consisting of trusted remote homologs and randomly shuffled decoy sequences reveal that NEAR substantially improves accuracy relative to state-of-the-art PLMs, with lower memory requirements and faster embedding and search speed. While these results suggest that the NEAR model may be useful for standalone homology detection with increased sensitivity over standard alignment-based methods, in this manuscript we focus on a more straightforward analysis of the model’s value as a high-speed pre-filter for sensitive annotation. In that context, NEAR is at least 5x faster than the pre-filter currently used in the widely-used profile hidden Markov model (pHMM) search tool HMMER3, and also outperforms the pre-filter used in our fast pHMM tool, nail.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Exponential concentration in quantum kernel methods

Kernel methods in Quantum Machine Learning (QML) have recently gained significant attention as a potential candidate for achieving a quantum advantage in data analysis. Among other attractive properties, when training a kernel-based model one is guaranteed to find the optimal model’s parameters due to the convexity of the training landscape. However, this is based on the assumption that the quantum kernel can be efficiently obtained from quantum hardware. In this work we study the performance of quantum kernel models from the perspective of the resources needed to accurately estimate kernel values. We show that, under certain conditions, values of quantum kernels over different input data can be exponentially concentrated (in the number of qubits) towards some fixed value. Thus on training with a polynomial number of measurements, one ends up with a trivial model where the predictions on unseen inputs are independent of the input data. We identify four sources that can lead to concentration including expressivity of data embedding, global measurements, entanglement and noise. For each source, an associated concentration bound of quantum kernels is analytically derived. Lastly, we show that when dealing with classical data, training a parametrized data embedding with a kernel alignment method is also susceptible to exponential concentration. Our results are verified through numerical simulations for several QML tasks. Altogether, we provide guidelines indicating that certain features should be avoided to ensure the efficient evaluation of quantum kernels and so the performance of quantum kernel methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

The Poisson tensor completion non-parametric differential entropy estimator

We introduce the Poisson tensor completion (PTC) estimator, a non-parametric differential entropy estimator. The PTC estimator leverages inter-sample relationships to compute a low-rank Poisson tensor decomposition of the frequency histogram. Our crucial observation is that the histogram bins are an instance of a space partitioning of counts and thus can be identified with a spatial Poisson process. The Poisson tensor decomposition leads to a completion of the intensity measure over all bins—including those containing few to no samples—and leads to our proposed PTC differential entropy estimator. A Poisson tensor decomposition models the underlying distribution of the count data and guarantees non-negative estimated values and so can be safely used directly in entropy estimation. Our estimator is the first tensor-based estimator that exploits the underlying spatial Poisson process related to the histogram explicitly when estimating the probability density with low-rank tensor decompositions for the purpose of tensor completion. Furthermore, we demonstrate that our PTC estimator is a substantial improvement over standard histogram-based estimators for sub-Gaussian probability distributions because of the concentration of norm phenomenon.

42 ENGINEERING↗
DOE OSTI2026

The ARM Precipitation Best Estimate (PrecipBE) Value-Added Product Report

The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) User Facility’s Precipitation Best-Estimate (PrecipBE) Value-Added Product integrates multiple precipitation datastreams, accounting for data quality and instrument limitations, to deliver comprehensive per-precipitation event properties alongside ancillary ARM data set data. PrecipBE bundles all valid surface rainfall samples into artificial intelligence (AI)-ready tabular and time-series formats, reporting bundle means and uncertainty ranges. This per-event structure provides an insightful and easy-to-use resource for researchers analyzing precipitation characteristics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Parallel derivative-free optimization for simulation-based design of behind-the-meter energy systems

In this work, the integrated design and dispatch of behind-the-meter or distributed resources (e.g. stationary battery storage and solar PV generation) is considered. A simulation-based framework is employed, generating high-fidelity results with closed-loop predictive control at a fine resolution, at the expense of high computational cost (several minutes to a few hours per design point). To address this challenge, parallel derivative-free design methods are considered. Four methods are compared, including state-of-the-art surrogate-based methods (Radial-Basis Functions and Gaussian processes) and sampling strategies, an evolutionary-based method, and a simple sequential grid refinement method. As a case study, two types of design problem with increasing complexity are considered, namely, the design of behind-the-meter resources (three design variables) and the inclusion of grid capacity (four design variables). The second yields a constrained design problem for which violations can only be determined after solving the computationally expensive simulation. For the three-dimensional case, all methods present a good performance, achieving a solution within 1% of the optimum after the first iteration, with the sequential grid refinement exhibiting the fastest convergence and achieving the best final objective value. This indicates that the parallel evaluation of multiple sampling points may be more important than the choice of method for small decision spaces. For the four-dimensional constrained case, the Genetic Algorithm presents the best tradeoff between performance and computational effort, while the rough objective function terrain generated by constraint violation penalties reduces the performance of surrogate-based methods. Contour plots with flat regions indicate flexibility in the optimal design and highlight the importance of characterizing the solution space.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Endogenizing Probabilistic Resource Adequacy Risks in Deterministic Capacity Expansion Models

In this work, we demonstrate how power system capacity expansion models can understate the stochastic effects of thermal outages when considering resource availabilities on an hourly expected value basis, yielding system designs with multiple orders of magnitude more shortfall risk than stated adequacy targets. We develop a novel approximation approach to efficiently endogenize awareness of this risk in a deterministic, linear capacity expansion framework. We compare this approach to exogenous tuning of an energy reserve margin, the leading alternative method to compensate for unmodeled probabilistic shortfall risk. Empirical results from a test system show that the new endogenous method cost-effectively meets all regional reliability targets with a single optimization solve, and produces a near-identical system design as the incumbent method without the need for repeated re-optimizations to find an appropriate reserve level. The endogenous method may also use iterative re-optimizations to further improve solution quality, although these incremental benefits were modest in the system studied.

capacity expansion modeling↗
DOE OSTI2025

Emulator-based Bayesian calibration of a subglacial drainage model

Subglacial drainage models, often motivated by the relationship between hydrology and ice flow, sensitively depend on numerous unconstrained parameters. We explore using borehole water-pressure time series to calibrate the uncertain parameters of a popular subglacial drainage model, taking a Bayesian perspective to quantify the uncertainty in parameter estimates and in the calibrated model predictions. To reduce the computation time associated with Markov Chain Monte Carlo sampling, we construct a fast Gaussian process emulator to stand in for the subglacial drainage model. We first carry out a calibration experiment using synthetic observations consisting of model simulations with hidden parameter values as a demonstration of the method. Using real borehole water pressures measured in western Greenland, we find meaningful constraints on four of the eight model parameters and a factor-of-three reduction in uncertainty of the calibrated model predictions. These experiments illustrate Gaussian process-based Bayesian inference as a useful tool for calibration and uncertainty quantification of complex glaciological models using field data. However, significant differences between the calibrated model and the borehole data suggest that structural limitations of the model, rather than poorly constrained parameters or computational cost, remain the most important constraint on subglacial drainage modelling.

58 GEOSCIENCES↗
DOE OSTI2024

A Lie algebraic theory of barren plateaus for deep parameterized quantum circuits

Variational quantum computing schemes train a loss function by sending an initial state through a parametrized quantum circuit, and measuring the expectation value of some operator. Despite their promise, the trainability of these algorithms is hindered by barren plateaus (BPs) induced by the expressiveness of the circuit, the entanglement of the input data, the locality of the observable, or the presence of noise. Up to this point, these sources of BPs have been regarded as independent. In this work, we present a general Lie algebraic theory that provides an exact expression for the variance of the loss function of sufficiently deep parametrized quantum circuits, even in the presence of certain noise models. Our results allow us to understand under one framework all aforementioned sources of BPs. This theoretical leap resolves a standing conjecture about a connection between loss concentration and the dimension of the Lie algebra of the circuit’s generators.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

The hierarchical growth of bright central galaxies and intracluster light as traced by the magnitude gap

Using a sample of 2800 galaxy clusters identified in the Dark Energy Survey across the redshift range 0.20 < z < 0.60, we characterize the hierarchical assembly of bright central galaxies (BCGs) and the surrounding intracluster light (ICL). To quantify hierarchical formation we use the stellar mass–halo mass (SMHM) relation, comparing the halo mass, estimated via the mass–richness relation, to the stellar mass within the BCG + ICL system. Moreover, we incorporate the magnitude gap (M14), the difference in brightness between the BCG (measured within 30 kpc) and fourth brightest cluster member galaxy within 0.5 $R_{200,c}$, as a third parameter in this linear relation. The inclusion of M14, which traces BCG hierarchical growth, increases the slope and decreases the intrinsic scatter, highlighting that it is a latent variable within the BCG + ICL SMHM relation. Moreover, the correlation with M14 decreases at large radii. However, the stellar light within the BCG + ICL transition region (30 –80 kpc) most strongly correlates with halo mass and has a statistically significant correlation with M14. Since the transition region and M14 are independent measurements, the transition region may grow due to the BCG’s hierarchical formation. Additionally, as M14 and ICL result from hierarchical growth, we use a stacked sample and find that clusters with large M14 values are characterized by larger ICL and BCG + ICL fractions, which illustrates that the merger processes that build the BCG stellar mass also grow the ICL. Furthermore, this may suggest that M14 combined with the ICL fraction can identify dynamically relaxed clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

In-flight performance of S PIDER'S 280-GHz receivers

S PIDER is a balloon-borne instrument designed to map the cosmic microwave background at degree-angular scales in the presence of Galactic foregrounds. S PIDER has mapped a large sky area in the Southern Hemisphere using more than 2000 transition-edge sensors (TESs) during two NASA Long Duration Balloon flights above the Antarctic continent. During its first flight in January 2015, S PIDER observed in the 95 GHz and 150 GHz frequency bands, setting constraints on the B-mode signature of primordial gravitational waves. Its second flight in the 2022-23 season added new receivers at 280 GHz, each using an array of TESs coupled to the sky through feedhorns formed from stacks of silicon wafers. Here, these receivers are optimized to produce deep maps of polarized Galactic dust emission over a large sky area, providing a unique data set with lasting value to the field. In this work, we describe the instrument’s performance during S PIDER'S second flight.

280 GHz cosmology↗
DOE OSTI2024

Learning epistatic polygenic phenotypes with Boolean interactions

Detecting epistatic drivers of human phenotypes is a considerable challenge. Traditional approaches use regression to sequentially test multiplicative interaction terms involving pairs of genetic variants. For higher-order interactions and genome-wide large-scale data, this strategy is computationally intractable. Moreover, multiplicative terms used in regression modeling may not capture the form of biological interactions. Building on the Predictability, Computability, Stability (PCS) framework, we introduce the epiTree pipeline to extract higher-order interactions from genomic data using tree-based models. The epiTree pipeline first selects a set of variants derived from tissue-specific estimates of gene expression. Next, it uses iterative random forests (iRF) to search training data for candidate Boolean interactions (pairwise and higher-order). We derive significance tests for interactions, based on a stabilized likelihood ratio test, by simulating Boolean tree-structured null (no epistasis) and alternative (epistasis) distributions on hold-out test data. Finally, our pipeline computes PCS epistasis p-values that probabilisticly quantify improvement in prediction accuracy via bootstrap sampling on the test set. We validate the epiTree pipeline in two case studies using data from the UK Biobank: predicting red hair and multiple sclerosis (MS). In the case of predicting red hair, epiTree recovers known epistatic interactions surrounding MC1R and novel interactions, representing non-linearities not captured by logistic regression models. In the case of predicting MS, a more complex phenotype than red hair, epiTree rankings prioritize novel interactions surrounding HLA-DRB1 , a variant previously associated with MS in several populations. Taken together, these results highlight the potential for epiTree rankings to help reduce the design space for follow up experiments.

59 BASIC BIOLOGICAL SCIENCES↗