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DOE OSTI2025

Understanding and Estimating Error Propagation in Neural Networks for Scientific Data Analysis

Neural networks are increasingly integrated into scientific discovery, where input data reduction and model quantization play a key role in accelerating inference. However, understanding and mitigating the impact of these techniques on output error is critical for ensuring reliable results, particularly in tasks demanding high numerical precision. This paper introduces a comprehensive framework for optimizing neural network inference in scientific computing by combining data reduction and weight quantization while maintaining error-controlled outcomes. We develop theoretical analyses to bound error propagation under these reductions and propose a framework that balances computational performance with error constraints. Evaluation on real-world learning-based combustion simulations and satellite image classification demonstrates that our derived error bounds accurately predict observed errors while enabling significant computational speedup under our framework. This work highlights the potential for further leveraging advancements in modern lossy compression algorithms and hardware accelerators that support lower-precision formats.

He, Weiming [New Jersey Institute of Technology]↗

DOE OSTI2024

Quantum Energy Teleportation versus Information Teleportation

Quantum energy teleportation (QET) is the phenomenon in which locally inaccessible energy is activated as extractable work through collaborative local operations and classical communication (LOCC) with an entangled partner. It closely resembles the more well-known quantum information teleportation (QIT) where quantum information can be sent through an entangled pair with LOCC. It is tempting to ask how QET is related to QIT. Here we report a first study of this connection. Despite the apparent similarity, we show that these two phenomena are not only distinct but moreover are mutually competitive. We show a perturbative trade-off relation between their performance in a thermal entangled chaotic many-body system, in which both QET and QIT are simultaneously implemented through a traversable wormhole in an emergent spacetime. Motivated by this example, we study a generic setup of two entangled qudits and prove a universal non-perturbative trade-off bound. It shows that for any teleportation protocol, the overall performance of QET and QIT together is constrained by the entanglement resource. We discuss some explanations of our results.

Wang, Jinzhao [Stanford University, CA (United Sta↗

DOE OSTI2020

Prediction of Performance Variation Caused by Manufacturing Tolerances and Defects in Gas Diffusion Electrodes of Phosphoric Acid (PA)–Doped Polybenzimidazole (PBI)-Based High-Temperature Proton Exchange Membrane Fuel Cells

The automated process of coating catalyst layers on gas diffusion electrodes (GDEs) for high-temperature proton exchange membrane fuel cells results inherently into a number of defects. These defects consist of agglomerates in which the platinum sites cannot be accessed by phosphoric acid and which are the consequence of an inconsistent coating, uncoated regions, scratches, knots, blemishes, folds, or attached fine particles—all ranging from μm to mm size. These electrochemically inactive spots cause a reduction of the effective catalyst area per unit volume (cm2/cm3) and determine a drop in fuel cell performance. A computational fluid dynamics (CFD) model is presented that predicts performance variation caused by manufacturing tolerances and defects of the GDE and which enables the creation of a six-sigma product specification for Advent phosphoric acid (PA)-doped polybenzimidazole (PBI)-based membrane electrode assemblies (MEAs). The model was used to predict the total volume of defects that would cause a 10% drop in performance. It was found that a 10% performance drop at the nominal operating regime would be caused by uniformly distributed defects totaling 39% of the catalyst layer volume (~0.5 defects/μm2). The study provides an upper bound for the estimation of the impact of the defect location on performance drop. It was found that the impact on the local current density is higher when the defect is located closer to the interface with the membrane. The local current density decays less than 2% in the presence of an isolated defect, regardless of its location along the active area of the catalyst layer.

Gurau, Vladimir (ORCID:0000000327429061)↗

DOE OSTI2020

Amine-Containing Membranes with Functionalized Multi-Walled Carbon Nanotubes for CO2/H2 Separation

Amine-containing mixed-matrix membranes incorporated with amino-functionalized multi-walled carbon nanotubes (AF-MWNTs) were synthesized for CO2/H2 separation based on the facilitated transport mechanism. AF-MWNTs were chosen primarily as the mechanical reinforcing filler to enhance the membrane stability. At 107 °C and 0.2-MPa feed pressure, the membrane incorporated with 10 wt.% AF-MWNTs showed a CO2 permeability of 3196 Barrers and a CO2/H2 selectivity of 205. At the higher feed pressure of 1.5 MPa, owing to the carrier saturation phenomenon, the same membrane exhibited reduced transport performance with a CO2 permeability of 776 Barrers and a CO2/H2 selectivity of 31. These separation performances at both the low and high feed pressures were well above the theoretical upper bound. Furthermore, the incorporation of 10 wt.% AF-MWNTs led to a significant improvement on membrane stability. The transport performance and selective layer thickness of this membrane maintained for 100 h, which suggested that the incorporation of AF-MWNTs improved the resistance to membrane compaction upon a high feed pressure. Therefore, this work is considered as one of the crucial steps to enable the application of facilitated transport membranes to high-pressure gas processing such as syngas purification.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Comparative Assessment of Pose Prediction Accuracy in RNA–Ligand Docking

Structure-based virtual high-throughput screening is used in early-stage drug discovery. Over the years, docking protocols and scoring functions for protein–ligand complexes have evolved to improve the accuracy in the computation of binding strengths and poses. In the past decade, RNA has also emerged as a target class for new small-molecule drugs. However, most ligand docking programs have been validated and tested for proteins and not RNA. Here, we test the docking power (pose prediction accuracy) of three state-of-the-art docking protocols on 173 RNA–small molecule crystal structures. The programs are AutoDock4 (AD4) and AutoDock Vina (Vina), which were designed for protein targets, and rDock, which was designed for both protein and nucleic acid targets. AD4 performed relatively poorly. For RNA targets for which a crystal structure of a bound ligand used to limit the docking search space is available and for which the goal is to identify new molecules for the same pocket, rDock performs slightly better than Vina, with success rates of 48% and 63%, respectively. However, in the more common type of early-stage drug discovery setting, in which no structure of a ligand–target complex is known and for which a larger search space is defined, rDock performed similarly to Vina, with a low success rate of ~27%. Further, Vina was found to have bias for ligands with certain physicochemical properties, whereas rDock performs similarly for all ligand properties. Thus, for projects where no ligand–protein structure already exists, Vina and rDock are both applicable. However, the relatively poor performance of all methods relative to protein–target docking illustrates a need for further methods refinement.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Ligand modulation of the conformational dynamics of the A 2A adenosine receptor revealed by single-molecule fluorescence

G protein-coupled receptors (GPCRs) are the largest class of transmembrane proteins, making them an important target for therapeutics. Activation of these receptors is modulated by orthosteric ligands, which stabilize one or several states within a complex conformational ensemble. The intra- and inter-state dynamics, however, is not well documented. Here, we used single-molecule fluorescence to measure ligand-modulated conformational dynamics of the adenosine A 2A receptor (A 2A R) on nanosecond to millisecond timescales. Experiments were performed on detergent-purified A 2R in either the ligand-free (apo) state, or when bound to an inverse, partial or full agonist ligand. Single-molecule Förster resonance energy transfer (smFRET) was performed on detergent-solubilized A 2A R to resolve active and inactive states via the separation between transmembrane (TM) helices 4 and 6. The ligand-dependent changes of the smFRET distributions are consistent with conformational selection and with inter-state exchange lifetimes ≥ 3 ms. Local conformational dynamics around residue 229 6.31 on TM6 was measured using fluorescence correlation spectroscopy (FCS), which captures dynamic quenching due to photoinduced electron transfer (PET) between a covalently-attached dye and proximal aromatic residues. Global analysis of PET-FCS data revealed fast (150–350 ns), intermediate (50–60 μs) and slow (200–300 μs) conformational dynamics in A 2A R, with lifetimes and amplitudes modulated by ligands and a G-protein mimetic (mini-G s ). Most notably, the agonist binding and the coupling to mini-G s accelerates and increases the relative contribution of the sub-microsecond phase. Molecular dynamics simulations identified three tyrosine residues (Y112, Y288 7.53 , and Y290 7.55 ) as being responsible for the dynamic quenching observed by PET-FCS and revealed associated helical motions around residue 229 6.31 on TM6. As a result, this study provides a quantitative description of conformational dynamics in A 2A R and supports the idea that ligands bias not only GPCR conformations but also the dynamics within and between distinct conformational states of the receptor.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Identification of $^{3}$He–$^{3}$H clusters in the $^{6}$Li+$^{89}$Y experiment using particle-$\gamma$ coincidence measurement

The 6 Li+ 89 Y experiment was performed to explore the reaction mechanism induced by a weakly bound nucleus 6 Li and its cluster configuration. Here, the particle-$\gamma$ coincidence method was used to identify the different reaction channels. The $\gamma$-rays coincident with 3 He/ 3 H indicate that the 3 H/ 3 He stripping reaction plays a significant role in the formation of Zr/Nb isotopes. The obtained results support the existence of a 3 He- 3 H cluster in 6 Li. Direct and sequential transfer reactions are adequately discussed, and the FRESCO code is used to perform precise finite-range cyclic redundancy check calculations. In the microscopic calculation, direct cluster transfer is more predominant than sequential transfer in 3 H transfer. However, the direct cluster transfer is of comparable magnitude to the sequential transfer in the 3 He transfer.

CRC calculations↗

DOE OSTI2021

Dark initial state radiation and the kinetic mixing portal

Data from Planck measurements of the cosmic microwave background (CMB) place important constraints on models with light dark matter (DM) and light mediators especially when both lie in the mass range below ~ 1 GeV. In models involving kinetic mixing where the dark photon acts as the mediator, these constraints are easily satisfied and the appropriate DM relic density achievable if the DM is, e.g., a complex scalar, where p-wave annihilation occurs, or is the lighter component of a split pseudo-Dirac state where co-annihilation dominates. In both of these cases, although higher order in the dark gauge coupling, g D , the corresponding annihilation processes including dark photon initial state radiation (ISR) will be dominantly s-wave with essentially temperature independent cross sections. The rates for these dark ISR associated processes, though not yielding cross sections large enough to contribute to the relic density, can still run into possible conflicts with the bounds arising from the CMB. In this paper we perform a preliminary study of the present and potential future constraints that the CMB imposes on the parameter spaces for both of these scenarios due to the existence of this dark ISR. Further analyses of the effects of dark ISR in DM annihilation is clearly warranted.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

A statistical analysis of the COHERENT data and applications to new physics

The observation of coherent elastic neutrino nucleus scattering (CEvNS) by the COHERENT collaboration in 2017 has opened a new window to both test Standard Model predictions at relatively low energies and probe new physics scenarios. Our investigations show, however, that a careful treatment of the statistical methods used to analyze the data is essential to derive correct constraints and bounds on new physics parameters. In this manuscript we perform a detailed analysis of the publicly available COHERENT CsI data making use of all available background data. We point out that Wilks’ theorem is not fulfilled in general and a calculation of the confidence regions via Monte Carlo simulations following a Feldman-Cousins procedure is necessary. As an example for the necessity of this approach to test new physics scenarios we quantify the allowed ranges for several scenarios with neutrino non-standard interactions. Furthermore, we provide accompanying code to enable an easy implementation of other new physics scenarios as well as data files of our results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Manipulating Interlayer Excitons for Near-Infrared Quantum Light Generation

Interlayer excitons (IXs) formed at the interface of van der Waals materials possess various novel properties. In parallel development, strain engineering has emerged as an effective means for creating 2D quantum emitters. Here, exploring the intersection of these two exciting areas, we use MoS2/WSe2 heterostructure as a model system and demonstrate how strain, defects, and layering can be utilized to create defect-bound IXs capable of bright, robust, and tunable quantum light emission in the technologically important near-infrared spectral range. Our work presents defect-bound IXs as a promising platform for pushing the performance of 2D quantum emitters beyond their current limitations.

2D heterostructures↗

DOE OSTI2025

Investigating the Role of Accident Tolerant Cladding on Source Term Reduction for High-Burnup PWRs Using MELCOR

The use of accident tolerant fuel (ATF) cladding can increase coping times during and beyond design basis accidents. While such gains may be incremental, they provide a margin that can potentially be recovered to enable high-burnup (HBU) operation. Realizing such a margin requires demonstrating that the combination of HBU and ATF has not led to an overall increase in source term. This study investigates the influence of cladding technology (Zr-based, Cr-coated Zr, and FeCrAl) and fuel cycle length (18 and 24 months) on radiological dose at the boundary of the exclusion zone for a four-loop pressurized water reactor to investigate whether ATF claddings can provide such benefits. We analyze a recovered large break loss-of-coolant accident scenario to investigate the impact of transient timescale on the benefits of such coping time increases. The simulations have been performed using the MELCOR and MELCOR Accident Consequence Code System codes. For the cases analyzed, increased fuel cycle length did not necessarily increase radionuclide release and hydrogen generation, as these were found to be sensitive to the core power distribution. Similarly, off-site dose consequence is dominated by short-lived radionuclides that tend to saturate earlier in the burnup, so higher burnup operation did not necessarily increase the source term for the phenomena and transients analyzed here. Delays in recovery of the lowpressure safety injection system increase hydrogen production and radionuclide release, especially between 780 s and 1620 s, due to the nonlinear oxidation and core degradation behavior. Results show that Cr-coated Zr enhances safety by delaying heatup and gap release. Here, when uncertainty propagation on oxidation properties is considered, FeCrAl exhibits the lowest overall radionuclide release and off-site dose throughout the spectrum. However, while the considered “base model” performance is superior under delayed injection scenarios, upper-bound cases display hydrogen generation risk comparable to the Zr-based cladding.

Accident Tolerant Fuel↗

DOE OSTI2025

On the origins of the continuum radiation of an underwater nanosecond pulsed discharge: an absolute-intensity optical emission spectroscopy study

The plasma properties of an underwater nanosecond pulsed discharge remain not fully understood despite being extensively studied for several decades. In this work, we focus on the continuum radiation generated in such discharges. The discharge is characterized by power measurements as well as by absolute emission spectroscopy. When observed, Stark broadenings of H α , H β and O (777 nm) are employed for electron number densities measurements. The discharge was generated by a 10 ns main voltage pulse followed by multiple secondary pulses, which last up to 4 μs after the primary pulse. It is shown that a peak power of 3.5 MW and energy of 35 mJ is coupled during the main voltage pulse. A quantitative estimation of the different possible continuum radiation sources is performed through analytical calculations. This includes emission (blackbody, free–bound and free–free bremsstrahlung radiations) and absorption (electron–ion and electron–neutral free–free inverse bremsstrahlung) mechanisms. Our results suggest that electron–neutral free–free bremsstrahlung is the principal mechanism responsible for the strong continuum radiation observed experimentally during the primary pulse. We also show that self-absorption through electron–neutral (and electron–ion) inverse bremsstrahlung plays an important role in the main discharge pulse. Further, our results indicate the non-negligible additional contribution of the H 2 continuum during the first reflected pulse which is likely ignited in bubbles generated by the first discharge pulse.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

PDBspheres: a method for finding 3D similarities in local regions in proteins

Abstract We present a structure-based method for finding and evaluating structural similarities in protein regions relevant to ligand binding. PDBspheres comprises an exhaustive library of protein structure regions (‘spheres’) adjacent to complexed ligands derived from the Protein Data Bank (PDB), along with methods to find and evaluate structural matches between a protein of interest and spheres in the library. PDBspheres uses the LGA (Local–Global Alignment) structure alignment algorithm as the main engine for detecting structural similarities between the protein of interest and template spheres from the library, which currently contains >2 million spheres. To assess confidence in structural matches, an all-atom-based similarity metric takes side chain placement into account. Here, we describe the PDBspheres method, demonstrate its ability to detect and characterize binding sites in protein structures, show how PDBspheres—a strictly structure-based method—performs on a curated dataset of 2528 ligand-bound and ligand-free crystal structures, and use PDBspheres to cluster pockets and assess structural similarities among protein binding sites of 4876 structures in the ‘refined set’ of the PDBbind 2019 dataset.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Bayesian estimation of the $S$ factor and thermonuclear reaction rate for 16 O(p, γ) 17 F

The 16 O(p, γ) 17 F reaction is the slowest hydrogen-burning process in the CNO mass region. Its thermonuclear rate sensitively impacts predictions of oxygen isotopic ratios in a number of astrophysical sites, including AGB stars. The reaction has been measured several times at low bombarding energies using a variety of techniques. The most recent evaluated experimental rates have a reported uncertainty of about 7.5% below 1 GK. However, the previous rate estimate represents a best guess only and was not based on rigorous statistical methods. We apply a Bayesian model to fit all reliable 16 O(p, γ) 17 F cross section data, and take into account independent contributions of statistical and systematic uncertainties. The nuclear reaction model employed is a single-particle potential model involving a Woods-Saxon potential for generating the radial bound state wave function. The model has three physical parameters, the radius and diffuseness of the Woods-Saxon potential, and the asymptotic normalization coefficients (ANCs) of the final bound state in 17 F. Here, we find that performing the Bayesian S -factor fit using ANCs as scaling parameters has a distinct advantage over adopting spectroscopic factors instead. Based on these results, we present the first statistically rigorous estimation of experimental 16 O(p, γ) 17 F reaction rates, with uncertainties (±4.2%) of about half the previously reported values.

6 ≤ A ≤ 19↗

DOE OSTI2024

Generalized Quantum Signal Processing

Quantum signal processing (QSP) and quantum singular value transformation (QSVT) currently stand as the most efficient techniques for implementing functions of block-encoded matrices, a central task that lies at the heart of most prominent quantum algorithms. However, current QSP approaches face several challenges, such as the restrictions imposed on the family of achievable polynomials and the difficulty of calculating the required phase angles for specific transformations. In this paper, we present a generalized quantum signal processing (GQSP) approach, employing general SU(2) rotations as our signal-processing operators, rather than relying solely on rotations in a single basis. Our approach lifts all practical restrictions on the family of achievable transformations, with the sole remaining condition being that | P | ≤ 1 , a restriction necessary due to the unitary nature of quantum computation. Furthermore, GQSP provides a straightforward recursive formula for determining the rotation angles needed to construct the polynomials in cases where P and Q are known. In cases where only P is known, we provide an efficient optimization algorithm capable of identifying in under a minute of GPU time, a corresponding Q for polynomials of degree on the order of 10 7 . We further illustrate GQSP simplifies QSP-based strategies for Hamiltonian simulation, offer an optimal solution to the ϵ -approximate fractional query problem that requires O ( ( 1 / δ ) + log ( 1 / ϵ ) ) queries to perform where O ( 1 / δ ) is a proved lower bound, and introduces novel approaches for implementing bosonic operators. Moreover, we propose a novel framework for the implementation of normal matrices, demonstrating its applicability through synthesis of diagonal matrices, as well as the development of a new algorithm for convolution through synthesis of circulant matrices using only O ( d log N + log 2 N ) 1 and 2-qubit gates for a filter of lengths d . Published by the American Physical Society 2024

Motlagh, Danial↗

DOE OSTI2021

Inverse Design of Two-Dimensional Airfoils Using Conditional Generative Models and Surrogate Log-Likelihoods

Abstract This paper shows how to use conditional generative models in two-dimensional (2D) airfoil optimization to probabilistically predict good initialization points within the vicinity of the optima given the input boundary conditions, thus warm starting and accelerating further optimization. We accommodate the possibility of multiple optimal designs corresponding to the same input boundary condition and take this inversion ambiguity into account when designing our prediction framework. To this end, we first employ the conditional formulation of our previous work BézierGAN–Conditional BézierGAN (CBGAN)—as a baseline, then introduce its sibling conditional entropic BézierGAN (CEBGAN), which is based on optimal transport regularized with entropy. Compared with CBGAN, CEBGAN overcomes mode collapse plaguing conventional GANs, improves the average lift-drag (Cl/Cd) efficiency of airfoil predictions from 80.8% of the optimal value to 95.8%, and meanwhile accelerates the training process by 30.7%. Furthermore, we investigate the unique ability of CEBGAN to produce a log-likelihood lower bound that may help select generated samples of higher performance (e.g., aerodynamic performance). In addition, we provide insights into the performance differences between these two models with low-dimensional toy problems and visualizations. These results and the probabilistic formulation of this inverse problem justify the extension of our GAN-based inverse design paradigm to other inverse design problems or broader inverse problems.

Engineering↗

DOE OSTI2021

p +p - electroproduction off protons in deuterium: measurements of quasi-free cross sections and kinematic probing of final state interactions

In this study, the process of pi+pi- electroproduction off protons bound in deuterium nuclei is explored. The exploration is performed through the analysis of experimental data on electron scattering off the deuteron target, collected in Hall B at Jefferson Lab with the CLAS detector. As a main result, the set of integrated and single-differential cross sections of the reaction yvp(n) -> p'(n')pi+pi- is obtained. The cross sections are extracted in the quasi-free regime, which implies that only events not affected by final state interactions are subject to selection. The measurements are performed in the kinematic region of the invariant mass W from 1.3 GeV to 1.825 GeV and photon virtuality Q2 from 0.4 GeV2 to 1 GeV2. Sufficient experimental statistics allows narrow binning, i.e. 25 MeV in W and 0.05 GeV2 in Q2, while maintaining an adequate statistical uncertainty. The extraction of quasi-free cross sections is accompanied by the kinematic probing of FSI between the reaction final hadrons and the spectator neutron in the aforementioned exclusive channel. In this probing the distributions of missing quantities are used in order to investigate the relative spread of events with FSI along the reaction phase space, trace the difference of FSI manifestations in different reaction topologies, reveal details on alterations of the hadron momentum in FSI, and isolate FSI contributions of various final hadrons. The performed examination is also capable of retrieving information on some underlying FSI mechanisms, among which the process of resonance formation in the intermediate state of pion-neutron interactions is particularly remarkable.

Skorodumina, Iuliia↗

DOE OSTI2025

The SRG/eROSITA All-Sky Survey: Constraints on ultralight axion dark matter through galaxy cluster number counts

Ultralight axions are hypothetical scalar particles that influence the evolution of large-scale structures of the Universe. Depending on their mass, they can potentially be part of the dark matter component of the Universe as candidates commonly referred to as fuzzy dark matter. While strong constraints have been established for pure fuzzy dark matter models, the more general scenario where ultralight axions constitute only a fraction of the dark matter has been limited to only a few observational probes. In this work, we use the galaxy cluster number counts obtained from the first All-Sky Survey (eRASS1) of the SRG/eROSITA mission together with gravitational weak lensing data from the Dark Energy Survey, the Kilo-Degree Survey, and the Hyper Suprime-Cam to constrain the fraction of ultralight axions in the mass range 10 −32 eV to 10 −24 eV. We put upper bounds on the ultralight axion relic density Ω a in independent logarithmic axion mass bins by performing a full cosmological parameter inference. We find an exclusion region in the intermediate ultralight axion mass regime with the tightest bounds reported so far in the mass bins around m a = 10 −27 eV with Ω a < 0.0035 and m a = 10 −26 eV with Ω a < 0.0079; both are at a 95% confidence level. When combined with cosmic microwave background probes, these bounds are tightened to Ω a < 0.0030 in the m a = 10 −27 eV mass bin and Ω a < 0.0058 in the m a = 10 −26 eV mass bin, with both at a 95% confidence level. This is the first time that constraints on ultralight axions have been obtained using the growth of structure measured by galaxy cluster number counts. These results pave the way for large surveys, which can be utilized to obtain tight constraints on the mass and relic density of ultralight axions with better theoretical modeling of the abundance of halos.

cosmological parameters↗