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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

SPT-3G D1: Constraints on inflationary gravitational waves with two years of SPT-3G data

Here, we present a measurement of the 𝐵-mode polarization power spectrum of the cosmic microwave background anisotropies at 32 ≤ ℓ < 502 for three bands centered at 95, 150, and 220 GHz using data from the SPT-3G receiver on the South Pole Telescope. This work uses SPT-3G observations from the 2019 and 2020 winter observing seasons of a ∼1500 deg 2 patch of sky that directly overlaps with fields observed with the BICEP/Keck family of telescopes and covers part of the proposed Simons Observatory and CMB-S4 deep fields. Employing new techniques for mitigating polarized atmospheric noise, the SPT-3G data demonstrates a white noise level of 9.3 (6.7) μ⁢K−arcmin at ℓ ∼500 for the 95 GHz (150 GHz) data, with a 1/ℓ noise knee at ℓ = 128 (182). We fit the observed six auto- and cross-frequency 𝐵-mode power spectra to a model including lensed Λ⁢CDM 𝐵-modes and a combination of Galactic and extragalactic foregrounds. This work characterizes foregrounds in the vicinity of the BICEP/Keck survey area, finding foreground power consistent with that reported by the BICEP/Keck collaboration within the same region and a factor of ∼3 higher power over the full SPT-3G survey area. Using SPT-3G data over the BICEP/Keck survey area, we place a 95% upper limit on the tensor-to-scalar ratio of 𝑟 <0.25 and find the statistical uncertainty on 𝑟 to be 𝜎⁡(𝑟) = 0.067.

Zebrowski, J. A. [University of Chicago; Universit↗
DOE OSTI2025

Constraints on Inflationary Gravitational Waves with Two Years of SPT-3G Data

We present a measurement of the $B$-mode polarization power spectrum of the cosmic microwave background anisotropies at 32 $\le$$\ell$$<$ 502 for three bands centered at 95, 150, and 220 GHz using data from the SPT-3G receiver on the South Pole Telescope. This work uses SPT-3G observations from the 2019 and 2020 winter observing seasons of a $\sim$1500 deg$^2$ patch of sky that directly overlaps with fields observed with the BICEP/Keck family of telescopes, and covers part of the proposed Simons Observatory and CMB-S4 deep fields. Employing new techniques for mitigating polarized atmospheric noise, the SPT-3G data demonstrates a white noise level of 9.3 (6.7) $\mu$K-arcmin at $\ell \sim 500$ for the 95 GHz (150 GHz) data, with a $1/\ell$ noise knee at $\ell$=128 (182). We fit the observed six auto- and cross-frequency $B$-mode power spectra to a model including lensed $\Lambda$CDM $B$-modes and a combination of Galactic and extragalactic foregrounds. This work characterizes foregrounds in the vicinity of the BICEP/Keck survey area, finding foreground power consistent with that reported by the BICEP/Keck collaboration within the same region, and a factor of $\sim$ 3 higher power over the full SPT-3G survey area. Using SPT-3G data over the BICEP/Keck survey area, we place a 95% upper limit on the tensor-to-scalar ratio of $r < 0.25$ and find the statistical uncertainty on $r$ to be $\sigma(r) = 0.067$.

Zebrowski, J. A. [Chicago U., KICP; Chicago U., As↗
DOE OSTI2024

Evaluating Radiation Impact on Transmon Qubits Using a Fast Decay Protocol in Above and Underground Laboratories

Superconducting qubits can be sensitive to sudden energy deposits caused by ambient radioactivity and cosmic rays. Previous studies have focused on understanding possible correlated effects over time and distance due to this radiation. In this study‚ for the first time‚ we directly compare the response of a transmon qubit measured initially at the SQMS above-ground facility (Fermilab‚ Illinois‚ USA) and then at the deep underground Gran Sasso Laboratory (INFN-LNGS‚ Italy). We observe the same average qubit lifetime of roughly 80 microseconds at both facilities. We then apply a fast decay detection protocol and investigate the time structure and relative rates of triggered events due to radiation versus intrinsic noise‚ comparing the above and underground performance of several high-coherence qubits. Using gamma sources of variable intensity we calibrate the response of the qubit to different levels of radiation in an environment with minimal background radiation. Results indicate that qubits respond to a strong gamma source‚ and it is possible to detect particle impacts. However‚ we do not observe a difference in radiation-induced-like events when comparing the above and underground results for niobium-based transmon qubits with sapphire substrates. We conclude that the majority of these events are not radiation-related and are attributed to other noise sources‚ which by far dominate single-qubit errors in modern transmon qubits. [1] Dominicis‚ Roy et al. arXiv:2405.18355

Roy, Tanay↗
DOE OSTI2022

Variational quantum reinforcement learning via evolutionary optimization

Abstract Recent advances in classical reinforcement learning (RL) and quantum computation point to a promising direction for performing RL on a quantum computer. However, potential applications in quantum RL are limited by the number of qubits available in modern quantum devices. Here, we present two frameworks for deep quantum RL tasks using gradient-free evolutionary optimization. First, we apply the amplitude encoding scheme to the Cart-Pole problem, where we demonstrate the quantum advantage of parameter saving using amplitude encoding. Second, we propose a hybrid framework where the quantum RL agents are equipped with a hybrid tensor network-variational quantum circuit (TN-VQC) architecture to handle inputs of dimensions exceeding the number of qubits. This allows us to perform quantum RL in the MiniGrid environment with 147-dimensional inputs. The hybrid TN-VQC architecture provides a natural way to perform efficient compression of the input dimension, enabling further quantum RL applications on noisy intermediate-scale quantum devices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Interpreting strain tensor data to characterize and monitor reservoirs for CO2 storage and other applications

Recent advances in instrumentation have made it feasible to measure the transient strain tensor caused by small changes in fluid volume or pressure in the subsurface and this has opened the door to new opportunities for characterization and monitoring. We have deployed strainmeters and then conducted injection well tests in an underlying reservoir at 530m depth. The resulting data indicated that the horizontal strain at shallow strainmeters (30 to 40m depth) was tensile and the vertical strain was compressive. The radial strain was less than the horizontal strain, and the strain rates decreased from 100 nanostrain/day to roughly 10 n/d over a few days. The signal at two strainmeters at shallow depth were consistent, although the magnitude of the horizontal strains were different reflecting the different radial directions from the well. The signal at a deep strainmeter deployed at reservoir depth was much different, with tensile vertical strains and compressive horizontal strains. These data can be interpreted by inverting poroelastic forward models developed using numerical and analytical methods. The average horizontal strain in the caprock resembles the transient pressure in the underlying reservoir and classic type-curve methods from transient well testing can be used for preliminary interpretations of strain data. We have developed closed-form analytical solutions to a pressurized poroelastic inclusion and inhomogeneity in a half-space. This model is fast and can be inverted to estimate reservoir stiffness and geometry. Numerical models developed using finite element methods allow more details of the subsurface to be included in the inversion, but they require much longer run times and this makes inversion cumbersome using standard methods. We have developed an inversion approach that uses a proxy model created using machine learning to do most of the forward calculations. The proxy model is periodically updated and refined using the finite element model to ensure accuracy. This approach significantly reduces the computational requirements and makes it feasible to use Bayesian inversion with large numerical models. We have shown that the strain tensor in the caprock is sensitive to pressure in the reservoir, boundaries in the reservoir, and pressure in the caprock caused by leaks. These results indicate that coupling strain tensor data with inversion has the potential to help evaluate reservoirs during initial characterization, and to monitor them during the CO2 injection and storage process.

Murdoch, Larry↗
DOE OSTI2022

Real-time deep-learning inversion of seismic full waveform data for CO 2 saturation and uncertainty in geological carbon storage monitoring

Deep-learning inversion has recently drawn attention in geological carbon storage research due to its potential of imaging and monitoring carbon storage in real time, significantly improving efficiency and safety of carbon storage operations. We present a deep-learning full waveform inversion method that after the neural network has been trained can image CO 2 saturation and its uncertainty in real time. Our deep-learning inversion method is based on the U-Net architecture with the neural network trained on pairs of synthetic seismic data and CO 2 saturation models. Accordingly, our training establishes a mapping relationship between seismic data and CO 2 saturation models and once fully trained directly estimates CO 2 saturation as a function of subsurface location. We further quantify uncertainties of CO 2 saturation estimates using the Monte Carlo dropout method and a bootstrap aggregating method. For this proof-of-concept study, the CO 2 training models and data are derived from the Kimberlina 1.2 model, a hypothetical 3D geological carbon storage model that is constructed based on various geological and hydrological data from the Southern San Joaquin Basin, California. We perform deep-learning inversion experiments using noise-free and noisy training and test data sets and compare the results. Our modelling experiments show that (1) the deep-learning inversion can estimate 2D distributions of CO 2 fairly well even in the presence of Gaussian random noise and (2) both CO 2 saturation imaging and uncertainty quantification can be done in real time. Our results suggest that the deep-learning inversion method can serve as a robust real-time monitoring tool for geological carbon storage and/or other time-varying reservoir/aquifer properties that result from injection, extraction, and/or other subsurface transport phenomena.

58 GEOSCIENCES↗
DOE OSTI2023

A deep learning upscaling framework: Reactive transport and mineral precipitation in fracture-matrix systems

Pore-scale modeling has limited applicability at large scales due to its high computational cost. One common approach to upscale pore-scale models is the use of effective medium theories, which homogenize small-scale features in a porous structure and characterize the medium by macroscale properties (e.g., permeability) and equations (e.g., Darcy’s law). However, there are classes of physical processes for which effective medium approximations may become inaccurate, e.g., mineral precipitation and clogging during reactive transport. We have developed a deep learning upscaling framework, in which pore-scale modeling is directly employed in macroscale systems, without relying on effective medium approximations. The upscaling framework is first developed for general multiscale systems and then applied to modeling reactive transport with mineral precipitation in the altered layer in fracture-matrix structures. Solute transport from the fractures to the matrix is modeled as a wall boundary condition for the fractures, which, in turn, is predicted by recurrent neural networks using the concentration histories at the fracture-matrix boundary. Specifically, we consider a meter-scale fracture network embedded in sandstones, where the smallest feature is at the micron scale. Here the proposed framework allows us to span five orders of magnitude in length scales by capturing mineral precipitation in the altered layer of the rock matrix at the pore scale across the entire meter-scale fracture network.

42 ENGINEERING↗
DOE OSTI2020

Machine learning Frenkel Hamiltonian parameters to accelerate simulations of exciton dynamics

In this manuscript, we develop multiple machine learning (ML) models to accelerate a scheme for parameterizing site-based models of exciton dynamics from all-atom configurations of condensed phase sexithiophene systems. This scheme encodes the details of a system’s specific molecular morphology in the correlated distributions of model parameters through the analysis of many single-molecule excited-state electronic-structure calculations. These calculations yield excitation energies for each molecule in the system and the network of pair-wise intermolecular electronic couplings. In this work, we demonstrate that the excitation energies can be accurately predicted using a kernel ridge regression (KRR) model with Coulomb matrix featurization. We present two ML models for predicting intermolecular couplings. The first one utilizes a deep neural network and bi-molecular featurization to predict the coupling directly, which we find to perform poorly. The second one utilizes a KRR model to predict unimolecular transition densities, which can subsequently be analyzed to compute the coupling. We find that the latter approach performs excellently, indicating that an effective, generalizable strategy for predicting simple bimolecular properties is through the indirect application of ML to predict higher-order unimolecular properties. Such an approach necessitates a much smaller feature space and can incorporate the insight of well-established molecular physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Alpert multi-wavelets for functional inverse problems: direct optimization and deep learning

Computational engineering models often contain unknown entities (e.g. parameters, initial and boundary conditions) that require estimation from other measured observable data. Estimating such unknown entities is challenging when they involve spatio-temporal fields because such functional variables often require an infinite-dimensional representation. Here, we address this problem by transforming an unknown functional field using Alpert wavelet bases and truncating the resulting spectrum. Hence the problem reduces to the estimation of few coefficients that can be performed using common optimization methods. We apply this method on a one-dimensional heat transfer problem where we estimate the heat source field varying in both time and space. The observable data is comprised of temperature measured at several thermocouples in the domain. This latter is composed of either copper or stainless steel. The optimization using our method based on wavelets is able to estimate the heat source with an error between 5% and 7%. We analyze the effect of the domain material and number of thermocouples as well as the sensitivity to the initial guess of the heat source. Finally, we estimate the unknown heat source using a different approach based on deep learning techniques where we consider the input and output of a multi-layer perceptron in wavelet form. We find that this deep learning approach is more accurate than the optimization approach with errors below 4%.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Polarized 𝐽/𝜓 production in semi-inclusive DIS at large 𝑄 2 : Comparing quark fragmentation and photon-gluon fusion

We compare the relative importance of different mechanisms for polarized 𝐽/𝜓 production in semi-inclusive deep inelastic scattering processes at large 𝑄 2 . The transverse momentum dependent (TMD) factorization framework and nonrelativistic quantum chromodynamics are used to study the leading contributions from light quark fragmentation to polarized 𝐽/𝜓, and compared to direct production via photon-gluon fusion, which can proceed through color-singlet as well as color-octet mechanisms. We identify kinematic regimes where light quark fragmentation dominates, allowing for the extraction of the 3 𝑆$^{[8]}_{1}$ matrix element, as well as regimes where photon gluon fusion dominates, suggesting that the gluon TMD parton distribution function can be probed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Towards On-Chip Learning for Low Latency Reasoning with End-to-End Synthesis

The Software Defined Architectures (SODA) Synthesizer is an open-source compiler-based tool able to automatically generate domain-specialized systems targeting Application-Specific Integrated Circuits (ASICs) or Field Programmable Gate Arrays (FPGAs) starting from high-level programming. SODA is composed of a frontend, SODA-OPT, which leverages the multilevel intermediate representation (MLIR) framework to interface with productive programming tools (e.g., machine learning frame-works), identify kernels suitable for acceleration, and perform high-level optimizations, and of a state-of-the-art high-level synthesis backend, Bambu from the PandA framework, to generate custom accelerators. One specific application of the SODA Synthesizer is the generation of accelerators to enable ultra-low latency inference and control on autonomous systems for scientific discovery (e.g., electron microscopes, sensors in particle accelerators, etc.). This paper provides an overview of the flow in the context of the generation of accelerators for edge processing to be integrated in transmission electron microscopy (TEM) devices, focusing on use cases from precision material synthesis. We show the tool in action with an example of design space exploration for inference on reconfigurable devices with a conventional deep neural network model (LeNet). Finally, we discuss the research directions and opportunities enabled by SODA in the area of autonomous control for scientific experimental workflows.

Castellana, Vito G.↗
DOE OSTI2020

DeepMerge: Studying Distant Merging Galaxies with Deep Neural Networks

The hierarchical merging of galaxies is a probe of the cosmos to test the canonical ?CDM cosmology paradigm. A particularly interesting period is "cosmic high noon" at redshifts z? 2?3, during which star formation rates were the highest, and significant amounts of stellar mass assembled into galaxy-scale bodies. Detecting galaxy mergers in observations by conventional automated methods (which use extracted parameters of galaxy structure - asymmetry, clumpiness, concentration etc.) or by visual inspection has proven to be quite time-consuming and prone to errors. Convolutional Neural Network (CNNs) are a primary representative of deep learning algorithms which are used in computer vision tasks by training to detect features in images. CNNs were already used for classification of low-redshift merging galaxies [1, 2]. Here we will use CNN to to learn directly from images (without the need to extract morphology parameters) of distant merging galaxies in order to distinguish between merging and non-merging objects.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Precision Neutrino Oscillation Physics with the Daya Bay and DUNE Experiments

The team supported by this grant made significant contributions to the final results of the Daya Bay Reactor Antineutrino Experiment. This experiment utilized eight identically designed antineutrino detectors positioned at varying distances from six 2.9 GW th nuclear reactors to precisely measure the oscillation parameters that govern antineutrino disappearance at short (<2 km) baselines. Our group played a leading role in the calibration and data quality efforts, both of which have been crucial for all final results. Additionally, we co-led the development of an independent measurement of the neutrino mixing angle θ 13 and the atmospheric mass splitting using a sample of antineutrinos identified via neutron capture on hydrogen. Lastly, we laid the groundwork for a search for seasonal modulation in Daya Bay’s measured muon flux using the final dataset, a result expected to be published soon. Simultaneously, our team ramped up its participation in the Deep Underground Neutrino Experiment (DUNE). This experiment will employ a powerful neutrino beam from Fermilab in Illinois directed to the Homestake mine in South Dakota to address some of the most pressing questions in neutrino physics, including the ordering of neutrino masses and whether neutrinos violate the CP symmetry. Our work focused on the development of the pixelated and modularized Liquid Argon Time-Projection Chamber technology that is being prepared for DUNE’s Near Detector. Our group took responsibility for the development, testing, and maintenance of the firmware for the control boards of the detector’s charge readout system and played an active role in analyzing data produced by the very first fully integrated prototypes.

2x2 Demonstrator↗
DOE OSTI2024

ForceGen: End-to-end de novo protein generation based on nonlinear mechanical unfolding responses using a language diffusion model

Through evolution, nature has presented a set of remarkable protein materials, including elastins, silks, keratins and collagens with superior mechanical performances that play crucial roles in mechanobiology. However, going beyond natural designs to discover proteins that meet specified mechanical properties remains challenging. Here, we report a generative model that predicts protein designs to meet complex nonlinear mechanical property-design objectives. Our model leverages deep knowledge on protein sequences from a pretrained protein language model and maps mechanical unfolding responses to create proteins. Via full-atom molecular simulations for direct validation, we demonstrate that the designed proteins are de novo, and fulfill the targeted mechanical properties, including unfolding energy and mechanical strength, as well as the detailed unfolding force-separation curves. Our model offers rapid pathways to explore the enormous mechanobiological protein sequence space unconstrained by biological synthesis, using mechanical features as the target to enable the discovery of protein materials with superior mechanical properties.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

DeepThermo: Deep Learning Accelerated Parallel Monte Carlo Sampling for Thermodynamics Evaluation of High Entropy Alloys

Since the introduction of Metropolis Monte Carlo (MC) sampling, it and its variants have become standard tools used for thermodynamics evaluations of physical systems. However, a long-standing problem that hinders the effectiveness and efficiency of MC sampling is the lack of a generic method (a.k.a. MC proposal) to update the system configurations. Consequently, current practices are not scalable. Here we propose a parallel MC sampling framework for thermodynamics evaluation—DeepThermo. By using deep learning–based MC proposals that can globally update the system configurations, we show that DeepThermo can effectively evaluate the phase transition behaviors of high entropy alloys, which have an astronomical configuration space. For the first time, we directly evaluate a density of states expanding over a range of ~e 10,000 for a real material. We also demonstrate DeepThermo’s performance and scalability up to 3,000 GPUs on both NVIDIA V100 and AMD MI250X-based supercomputers.

Yin, Junqi↗
DOE OSTI2022

Non-Blind Deblurring for Fluorescence: A Deformable Latent Space Approach with Kernel Parameterization

We report N\non-blind deblurring (NBD) is a modeling method of the image deblurring problem in computer vision, where the blurring kernel is known or can be externally estimated. In this paper, we attempt to solve a parametric NBD problem, inspired by the simultaneous acquisition of ptychography and fluorescent imaging (FI). Ptychography is an imaging method that favors larger probes, i.e. convolutional kernels, while FI relies on a small probe for high resolution. Also, the kernel can be solved during ptychographic reconstruction. With Ptycho-FI using the same larger kernel, we can perform NBD on the blurred fluorescent images to achieve high-resolution FI, and thus speed up the experiments. To this end, we design a deep latent space deformation network that is directly parameterized by the kernel. The network consists of three components: encoder, deformer, and decoder, where the deformer is specifically meant to rectify the latent space representations of blurred images to a standard latent space, regardless of the kernel. The deformation network is trained with a two-stage training scheme. We conduct extensive experiments to confirm that our parametric model can adapt to drastically different blurring kernels and perform robust deblurring.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Tools for unbinned unfolding

Machine learning has enabled differential cross section measurements that are not discretized. Going beyond the traditional histogram-based paradigm, these unbinned unfolding methods are rapidly being integrated into experimental workflows. Here, in order to enable widespread adaptation and standardization, we develop methods, benchmarks, and software for unbinned unfolding. For methodology, we demonstrate the utility of boosted decision trees for unfolding with a relatively small number of high-level features. This complements state-of-the-art deep learning models capable of unfolding the full phase space. To benchmark unbinned unfolding methods, we develop an extension of existing dataset to include acceptance effects, a necessary challenge for real measurements. Additionally, we directly compare binned and unbinned methods using discretized inputs for the latter in order to control for the binning itself. Lastly, we have assembled two software packages for the OmniFold unbinned unfolding method that should serve as the starting point for any future analyses using this technique. One package is based on the widely-used RooUnfold framework and the other is a standalone package available through the Python Package Index (PyPI).

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Deep learning of interface structures from simulated 4D STEM data: cation intermixing vs. roughening ∗

Abstract Interface structures in complex oxides remain an active area of condensed matter physics research, largely enabled by recent advances in scanning transmission electron microscopy (STEM). Yet the nature of the STEM contrast in which the structure is projected along the given direction precludes separation of possible structural models. Here, we utilize deep convolutional neural networks (DCNN) trained on simulated 4D STEM datasets to predict structural descriptors of interfaces. We focus on the widely studied interface between LaAlO 3 and SrTiO 3 , using dynamical diffraction theory and leveraging high performance computing to simulate thousands of possible 4D STEM datasets to train the DCNN to learn properties of the underlying structures on which the simulations are based. We test the DCNN on simulated data and show that it is possible (with >95% accuracy) to identify a physically rough from a chemically diffuse interface and create a DCNN regression model to predict step positions. We quantify the applicability of the model to different thicknesses and the transferability of the approach. The method shown here is general and can be applied for any inverse imaging problem where forward models are present.

42 ENGINEERING↗