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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 451 records · Page 25

Lattice calculation of light meson radiative leptonic decays

In this work, we perform a lattice QCD calculation of the branching ratios and the form factors\r\nof radiative leptonic decays P →ℓνℓγ (P= π,K) using Nf = 2+1 domain wall fermion ensembles\r\ngenerated by the RBC and UKQCD collaborations at the physical pion mass. We adopt the\r\ninfinite-volume reconstruction (IVR) method, which extends lattice data to infinite volume and\r\neffectively controls the finite-volume effects. This study represents a first step toward a complete\r\ncalculation of radiative corrections to leptonic decays using the IVR method, including both real\r\nphoton emissions and virtual photon loops. For decays involving a final-state electron, collinear\r\nradiative corrections, enhanced by the large logarithmic factors such as ln(m2\r\nπ/m2e) and ln(m2K/m2e), can reach the level of O(10%) and are essential at the current level of theoretical and experimental precision. After including these corrections, our result for π →eνeγ agrees with the PIBETA measurement; for K →eνeγ, our results are consistent with the KLOE data and exhibit a 1.7σtension with E36; and for K →µνµγ, where radiative corrections are negligible, our results confirm the previously observed discrepancies between lattice results and the ISTRA/OKA measurements at large photon energies, and with the E787 results at large muon–photon angles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

ESMs Latent Space Exploration for Uncertainty Quantification and Spatiotemporal Downscaling

This final report for DOE Award DE-SC0023044 presents advances in two key areas of climate modeling: (1) representative climate model selection and (2) Earth System Model (ESM) downscaling using hybrid AI methods. The first section introduces a reordered, three-stage workflow to select representative GCM runs that more effectively balance historical skill with ensemble spread, validated across Texas, Bihar, and New York. The second section introduces two novel super-resolution frameworks, ViSIR and ViFOR, that integrate Vision Transformers with sinusoidal and Fourier-based implicit neural representations. These models achieve state-of-the-art reconstruction accuracy for ESM variables including surface temperature and heat fluxes. The report includes detailed methodology, benchmarks, and results, demonstrating significant gains in uncertainty quantification, spatial fidelity, and scalability for climate-impact studies.

54 ENVIRONMENTAL SCIENCES↗

Classical-Quantum Algorithm for Solving Stochastic Programs

Stochastic programming provides a rigorous mathematical framework for making decisions under uncertainty in a risk-aware manner. Two-stage stochastic programming is, perhaps, the simplest form of this framework. Here the first-stage variables represent decisions that must be made "here and now" in the face of uncertainty, while the second-stage variables are decisions made after uncertain events. However, the broad adoption of stochastic programming has been hindered by computational challenges caused by the two-stage stochastic programming formulation which requires solving an ensemble of optimization problems. Using quantum amplitude estimation (QAE), quantum computers have shown the theoretic ability to compute expectations with Monte-Carlo methods with quadratically fewer samples than classical methods. In this work, we present a quantum algorithm for computing the expectation term using QAE for given first-stage decisions. Further, we detail methods of computing gradient information from the quantum calculation enabling the application of classical gradient-based optimization techniques. The result is a classical-quantum hybrid method of solving two-stage stochastic programs. These techniques are demonstrated with computational experiments based an engineering optimization problem.

97 MATHEMATICS AND COMPUTING↗

Evaluating proxy influence in assimilated paleoclimate reconstructions – Testing the exchangeability of two ensembles of spatial processes

Climate field reconstructions (CFR) attempt to estimate spatiotemporal fields of climate variables in the past using climate proxies such as tree rings, ice cores, and corals. Data Assimilation (DA) methods are a recent and promising new means of deriving CFRs that optimally fuse climate proxies with climate model output. Despite the growing application of DA-based CFRs, little is understood about how much the assimilated proxies change the statistical properties of the climate model data. To address this question, we propose a robust and computationally efficient method, based on functional data depth, to evaluate differences in the distributions of two spatiotemporal processes. In this study, we apply our test to study global and regional proxy influence in DA-based CFRs by comparing the background and analysis states, which are treated as two samples of spatiotemporal fields. We find that the analysis states are significantly altered from the climate-model-based background states due to the assimilation of proxies. Moreover, the difference between the analysis and background states increases with the number of proxies, even in regions far beyond proxy collection sites. Our approach allows us to characterize the added value of proxies, indicating where and when the analysis states are distinct from the background states.

54 ENVIRONMENTAL SCIENCES↗

Thermofield Theory for Finite-Temperature Electronic Structure

Wave function methods have offered a robust, systematically improvable means to study ground-state properties in quantum many-body systems. Theories like coupled cluster and their derivatives provide highly accurate approximations to the energy landscape at a reasonable computational cost. Analogues of such methods to study thermal properties, though highly desirable, have been lacking because evaluating thermal properties involve a trace over the entire Hilbert space, which is a formidable task. Besides, excited-state theories are generally not as well studied as ground-state ones. In this mini-review, we present an overview of a finite-temperature wave function formalism based on thermofield dynamics to overcome these difficulties. Thermofield dynamics allows us to map the equilibrium thermal density matrix to a pure state, i.e., a single wave function, albeit in an expanded Hilbert space. Ensemble averages become expectation values over this so-called thermal state. Around this thermal state, we have developed a procedure to generalize ground-state wave function theories to finite temperatures. As explicit examples, we highlight formulations of mean-field, configuration interaction, and coupled cluster theories for thermal properties of Fermions in the grand-canonical ensemble. To assess the quality of these approximations, we also show benchmark studies for the one-dimensional Hubbard model, while comparing against exact results. We will see that the thermal methods perform similarly to their ground-state counterparts, while merely adding a prefactor to the asymptotic computational cost. Furthermore, they also inherit all the properties, good or bad, from the ground-state methods, signifying the robustness of our formalism and the scope for future development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

N -representability violations in truncated equation-of-motion coupled-cluster methods

One-electron reduced density matrices (1RDMs) from equation-of-motion (EOM) coupled-cluster with single and double excitations (CCSD) calculations are analyzed to assess their N-representability (i.e., whether they are derivable from a physical N-electron state). We identify EOM-CCSD stationary states whose 1RDMs violate either ensemble-state N-representability conditions or pure-state conditions known as generalized Pauli constraints. As such, these 1RDMs do not correspond to any physical N-electron state. Unphysical states are also encountered in the course of time-dependent EOM-CC simulations; when an external field drives transitions between a pair of stationary states with pure-state N-representable 1RDMs, the 1RDM of the time-dependent state can violate ensemble-state conditions. Furthermore, these observations point to potential challenges in interpreting the results of time-dependent EOM-CCSD simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Short-Term Probabilistic Solar Forecasting via Reinforcement Learning over ECMWF

In this paper, we present an innovative reinforcement learning approach for short-term solar forecasting, leveraging data from the European Centre for Medium-Range Weather Forecasts (ECMWF). The methodology begins with the application of the System Advisor Model (SAM) to transform various ECMWF numerical weather prediction members into predictive photovoltaic power generation. To enhance the precision of deterministic forecasting, we introduce a dynamic model selection algorithm based on Q-learning. This algorithm dynamically identifies and utilizes the most accurate ensemble member for forecasting purposes. Furthermore, we employ a support vector regression surrogate model with a Gaussian distribution to generate probabilistic forecasts, providing a holistic view of solar energy generation uncertainty. To expedite the training process and make it more practical for real-world applications, we integrate a rolling update workflow. This innovative workflow reduces the training period from months to a mere 19 days, making our method highly efficient. Numerical results of the case study show that in comparison to benchmark models, the proposed method improves the deterministic and probabilistic solar forecasting accuracy by up to 40.84% and 48.42%, respectively.

ensemble forecasting↗

STITCHES: creating new scenarios of climate model output by stitching together pieces of existing simulations

Abstract. Climate model output emulation has long been attempted to support impact research, mainly to fill in gaps in the scenario space. Given the computational cost of running coupled earth system models (ESMs), which are usually the domain of supercomputers and require on the order of days to weeks to complete a century-long simulation, only a handful of different scenarios are usually chosen to externally force ESM simulations. An effective emulator, able to run on standard computers in times of the order of minutes rather than days could therefore be used to derive climate information under scenarios that were not run by ESMs. Lately, the necessity of accounting for internal variability has also made the availability of initial-condition ensembles, under a specific scenario, important, further increasing the computational demand. At least so far, emulators have been limited to simplified ESM-like output, either seasonal, annual, or decadal averages of basic quantities, like temperature and precipitation, often emulated independently of one another. With this work, we propose a more comprehensive solution to ESM output emulation. Our emulator, STITCHES, uses existing archives of earth system models' (ESMs) scenario experiments to construct ESM-like output under new scenarios or enrich existing initial-condition ensembles, which is what other emulators also aim to do. Importantly, however, STITCHES' output has the same characteristics of the ESM output it sets out to emulate: multivariate, spatially resolved, and high frequency, representing both the forced component and the internal variability around it. STITCHES extends the idea of time sampling – according to which climate outcomes are stratified by the global warming level at which they manifest themselves, irrespective of the scenario and time at which they occur – to the construction of a continuous history of ESM-like output over the whole 21st century, consistent with a 21st-century trajectory of global surface air temperature (GSAT) derived from the scenario that has been chosen as the target of the emulation. STITCHES does so by first splitting the target GSAT trajectory into decade-long windows, then matching each window in turn to a decade-long window within an existing model simulation from the available scenario runs according to its proximity to the target in absolute size of the temperature anomaly and its rate of change. A look-up table is therefore created of a sequence of existing experiment–time-window combinations that, when stitched together, create a GSAT trajectory “similar” to the target. Importantly, we can then stitch together much more than GSAT from these windows, i.e., any output that the ESM has saved for these existing experiment–time-window combinations, at any frequency and spatial scale available in its archive. We show that the stitching does not introduce artifacts in the great majority of cases (we look at temperature and precipitation at monthly frequency and on the native grid of the ESM and at an index of ENSO activity, the Southern Oscillation Index). This is true even if the criteria for the identification of the decades to be stitched together are chosen to work for a smoothed time series of annual GSAT, a result we expect given the larger amount of noise affecting most other variables at finer spatial scales and higher frequencies, which therefore are more “forgiving” of the stitching. We successfully test the method's performance over many ESMs and scenarios. Only a few exceptions surface, but these less-than-optimal outcomes are always associated with a scarcity of the archived simulations from which we can gather the decade-long windows that form the building blocks of the emulated time series. In the great majority of cases, STITCHES' performance is satisfactory according to metrics that reward consistency in trends, interannual and inter-ensemble variance, and autocorrelation structure of the time series stitched together. The method therefore can be used to create ESM-like output according to new scenarios, on the basis of a trajectory of GSAT produced according to that scenario, which could be easily obtained by a simple climate model. It can also be used to increase the size of existing initial-condition ensembles. There are aspects of our emulator that will immediately disqualify it for specific applications, like when climate information is needed whose characteristics result from accumulated quantities over windows of times longer than those used as pieces by STITCHES, droughts longer than a decade for example. But for many applications, we argue that a stitched product can satisfy the climate information needs of impact researchers. STITCHES cannot emulate ESM output from scenarios that result in GSAT trajectories outside of the envelope available in the archive, nor can it emulate trajectories with shapes different from existing ones (overshoots with negative derivative, for example). Therefore, the size and characteristics of the available archives of ESM output are the principal limitations for STITCHES' deployment. Thus, we argue for the possibility of designing scenario experiments within, for example, the next phase of the Coupled Model Intercomparison Project according to new principles, relieved of the need to produce a number of similar trajectories that vary only in radiative forcing strength but more strategically covering the space of temperature anomalies and rates of change.

54 ENVIRONMENTAL SCIENCES↗

Mapping Composition Evolution through Synthesis, Purification, and Depolymerization of Random Heteropolymers

Random heteropolymers (RHPs) consisting of three or more comonomers have been routinely used to synthesize functional materials. While increasing the monomer variety diversifies the side-chain chemistry, this substantially expands the sequence space and leads to ensemble-level sequence heterogeneity. Most studies have relied on monomer composition and simulated sequences to design RHPs, but the questions remain unanswered regarding heterogeneities within each RHP ensemble and how closely these simulated sequences reflect the experimental outcomes. Here, we quantitatively mapped out the evolution of monomer compositions in four-monomer-based RHPs throughout a design-synthesis-purification-depolymerization process. By adopting a Jaacks method, we first determined 12 reactivity ratios directly from quaternary methacrylate RAFT copolymerization experiments to account for the influences of competitive monomer addition and the reversible activation/deactivation equilibria. The reliability of in silico analysis was affirmed by a quantitative agreement (<4% difference) between the simulated RHP compositions and the experimental results. Furthermore, we mapped out the conformation distribution within each ensemble in different solvents as a function of monomer chemistry, composition, and segmental characteristics via high-throughput computation based on self-consistent field theory (SCFT). These comprehensive studies confirmed monomer composition as a viable design parameter to engineer RHP-based functional materials as long as the reactivity ratios are accurately determined and the livingness of RHP synthesis is ensured.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Interpretation of autoencoder-learned collective variables using Morse–Smale complex and sublevelset persistent homology: An application on molecular trajectories

Dimensionality reduction often serves as the first step toward a minimalist understanding of physical systems as well as the accelerated simulations of them. In particular, neural network-based nonlinear dimensionality reduction methods, such as autoencoders, have shown promising outcomes in uncovering collective variables (CVs). However, the physical meaning of these CVs remains largely elusive. In this work, we constructed a framework that (1) determines the optimal number of CVs needed to capture the essential molecular motions using an ensemble of hierarchical autoencoders and (2) provides topology-based interpretations to the autoencoder-learned CVs with Morse–Smale complex and sublevelset persistent homology. Furthermore, this approach was exemplified using a series of n-alkanes and can be regarded as a general, explainable nonlinear dimensionality reduction method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Lattice calculation of short-range contributions to neutrinoless double-beta decay 𝜋 − → 𝜋 + ⁢𝑒⁢𝑒 at physical pion mass

Neutrinoless double-beta (0⁢𝜈⁢𝛽⁢𝛽) decays provide an excellent probe for determining whether neutrinos are Dirac or Majorana fermions. The short-range matrix elements associated with the 𝜋 − → 𝜋 + ⁢𝑒⁢𝑒 process contribute at leading order in the 0⁢𝜈⁢𝛽⁢𝛽 decay channel 𝑛⁢𝑛 → 𝑝⁢𝑝⁢𝑒⁢𝑒 through pion exchange between nucleons. However, current lattice calculations show notable discrepancies in predicting these short-range contributions. To address this issue, we perform a lattice QCD calculation of the 𝜋 − → 𝜋 + ⁢𝑒⁢𝑒 matrix elements using domain wall fermion ensembles at the physical pion mass generated by the RBC/UKQCD Collaboration. To mitigate contamination from around-the-world effects, we develop a new method to reconstruct and subtract them directly from lattice data. We then perform nonperturbative renormalization in the regularization-independent symmetric momentum-subtraction scheme (RI/SMOM), using the (𝛾 𝜇 , 𝛾 𝜇 ) and ($\not{𝑞}$, $\not{𝑞}$) projectors. Compared with previous studies, this work reduces the uncertainties in the matrix elements and provides an independent cross-check that helps to reconcile the discrepancies among previous lattice calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Advanced Multilevel Monte Carlo Methods

This article reviews the application of some advanced Monte Carlo techniques in the context of multilevel Monte Carlo (MLMC). MLMC is a strategy employed to compute expectations, which can be biassed in some sense, for instance, by using the discretization of an associated probability law. The MLMC approach works with a hierarchy of biassed approximations, which become progressively more accurate and more expensive. Additionally, using a telescoping representation of the most accurate approximation, the method is able to reduce the computational cost for a given level of error versus i.i.d. sampling from this latter approximation. All of these ideas originated for cases where exact sampling from couples in the hierarchy is possible. This article considers the case where such exact sampling is not currently possible. We consider some Markov chain Monte Carlo and sequential Monte Carlo methods, which have been introduced in the literature, and we describe different strategies that facilitate the application of MLMC within these methods.

97 MATHEMATICS AND COMPUTING↗

Autodifferentiable Ensemble Kalman Filters

Data assimilation is concerned with sequentially estimating a temporally evolving state. This task, which arises in a wide range of scientific and engineering applications, is particularly challenging when the state is high-dimensional and the state-space dynamics are unknown. This paper introduces a machine learning framework for learning dynamical systems in data assimilation. Here, our auto-differentiable ensemble Kalman filters (AD-EnKFs) blend ensemble Kalman filters for state recovery with machine learning tools for learning the dynamics. In doing so, AD-EnKFs leverage the ability of ensemble Kalman filters to scale to high-dimensional states and the power of automatic differentiation to train high-dimensional surrogate models for the dynamics. Numerical results using the Lorenz-96 model show that AD-EnKFs outperform existing methods that use expectation-maximization or particle filters to merge data assimilation and machine learning. In addition, AD-EnKFs are easy to implement and require minimal tuning.

autodifferentiation↗

Exascale Dislocation Simulator

ExaDiS, or Exascale Dislocation Simulator, is a set of software modules written to enable numerical simulations of large groups of moving and interacting dislocations, line defects in crystals responsible for crystal plasticity. By tracking time evolution of sufficiently large dislocation ensembles, ExaDiS predicts plasticity response and plastic strength of crystalline materials. ExaDiS is built around a library of core functions for Discrete Dislocation Dynamics method specifically written to perform efficient computations on GPUs.

Bertin, Nicolas↗

A score-based diffusion model approach for adaptive learning of stochastic partial differential equation solutions

In this paper, we propose a novel framework for adaptively learning the time-evolving solutions of stochastic partial differential equations (SPDEs) using score-based diffusion models within a recursive Bayesian inference setting. SPDEs play a central role in modeling complex physical systems under uncertainty, but their numerical solutions often suffer from model errors and reduced accuracy due to incomplete physical knowledge and environmental variability. To address these challenges, we encode the governing physics into the score function of a diffusion model using simulation data and incorporate observational information via a likelihood-based correction in a reverse-time stochastic differential equation. This enables adaptive learning through iterative refinement of the solution as new data becomes available. To improve computational efficiency in high-dimensional settings, we introduce the ensemble score filter, a training-free approximation of the score function designed for real-time inference. Numerical experiments on benchmark SPDEs demonstrate the accuracy and robustness of the proposed method under sparse and noisy observations.

97 MATHEMATICS AND COMPUTING↗

Nanodevice, method of making the same, and method of using the same

A nanodevice provides for electric-field control of magnon-QSD interactions. The nanodevice includes a ferroelectric substrate, a ferromagnetic material disposed over the ferroelectric substrate, and a nanodiamond including an ensemble of nitrogen-vacancy (NV) spins, each NV magnetically interfacing with the ferromagnetic material. An electric field is measured by applying a voltage across the ferroelectric substrate and the ferromagnetic material, changing a magnon excitation spectrum of the ferromagnetic material with respect to an electron spin resonance frequency of the ensemble of NV spins, and measuring a relaxation rate of the ensemble of NV spins.

Shalaev, Vladimir M.↗

Using neural network ensembles to separate ocean biogeochemical and physical drivers of phytoplankton biogeography in Earth system models

Abstract. Earth system models (ESMs) are useful tools for predicting and understanding past and future aspects of the climate system. However, the biological and physical parameters used in ESMs can have wide variations in their estimates. Even small changes in these parameters can yield unexpected results without a clear explanation of how a particular outcome was reached. The standard method for estimating ESM sensitivity is to compare spatiotemporal distributions of variables from different runs of a single ESM. However, a potential pitfall of this method is that ESM output could match observational patterns because of compensating errors. For example, if a model predicts overly weak upwelling and low nutrient concentrations, it might compensate for this by allowing phytoplankton to have a high sensitivity to nutrients. Recently, we demonstrated that neural network ensembles (NNEs) are capable of extracting relationships between predictor and target variables within ocean biogeochemical models. Being able to view the relationships between variables, along with spatiotemporal distributions, allows for a more mechanistically based examination of ESM outputs. Here, we investigated whether we could apply NNEs to help us determine why different ESMs produce different spatiotemporal distributions of phytoplankton biomass. We tested this using three cases. The first and second case used different runs of the same ESM, except that the physical circulations differed between them in the first case, while the biological equations differed between them in the second. Our results indicated that the NNEs were capable of extracting the relationships between variables for different runs of a single ESM, allowing us to distinguish between differences due to changes in circulation (which do not change relationships) from changes in biogeochemical formulation (which do change relationships). In the third case, we applied NNEs to two different ESMs. The results of the third case highlighted the capability of NNEs to contrast the apparent relationships of different ESMs and some of the challenges it presents. Although applied specifically to the ocean components of an ESM, our study demonstrates that Earth system modelers can use NNEs to separate the contributions of different components of ESMs. Specifically, this allows modelers to compare the apparent relationships across different ESMs and observational datasets.

54 ENVIRONMENTAL SCIENCES↗

Uncertainty quantification for molecular property predictions with graph neural architecture search

Graph Neural Networks (GNNs) have emerged as a prominent class of data-driven methods for molecular property prediction. However, a key limitation of typical GNN models is their inability to quantify uncertainties in the predictions. This capability is crucial for ensuring the trustworthy use and deployment of models in downstream tasks. To that end, we introduce AutoGNNUQ, an automated uncertainty quantification (UQ) approach for molecular property prediction. AutoGNNUQ leverages architecture search to generate an ensemble of high-performing GNNs, enabling the estimation of predictive uncertainties. Our approach employs variance decomposition to separate data (aleatoric) and model (epistemic) uncertainties, providing valuable insights for reducing them. In our computational experiments, we demonstrate that AutoGNNUQ outperforms existing UQ methods in terms of both prediction accuracy and UQ performance on multiple benchmark datasets, and generalizes well to out-of-distribution datasets. Additionally, we utilize t-SNE visualization to explore correlations between molecular features and uncertainty, offering insight for dataset improvement. AutoGNNUQ has broad applicability in domains such as drug discovery and materials science, where accurate uncertainty quantification is crucial for decision-making.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗