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At least 397 records · Page 22

Transient anisotropic kernel for probabilistic learning on manifolds

PLoM (Probabilistic Learning on Manifolds) is a method introduced in 2016 for handling small training datasets by projecting an Itô equation from a stochastic dissipative Hamiltonian dynamical system, acting as the MCMC generator, for which the KDE-estimated probability measure with the training dataset is the invariant measure. PLoM performs a projection on a reduced-order vector basis related to the training dataset, using the diffusion maps (DMAPS) basis constructed with a time-independent isotropic kernel. In this paper, we propose a new ISDE projection vector basis built from a transient anisotropic kernel, providing an alternative to the DMAPS basis to improve statistical surrogates for stochastic manifolds with heterogeneous data. The construction ensures that for times near the initial time, the DMAPS basis coincides with the transient basis. For larger times, the differences between the two bases are characterized by the angle of their spanned vector subspaces. The optimal instant yielding the optimal transient basis is determined using an estimation of mutual information from Information Theory, which is normalized by the entropy estimation to account for the effects of the number of realizations used in the estimations. Consequently, this new vector basis better represents statistical dependencies in the learned probability measure for any dimension. Three applications with varying levels of statistical complexity and data heterogeneity validate the proposed theory, showing that the transient anisotropic kernel improves the learned probability measure.

Diffusion maps↗

A Cohesive Deep Drilling Field Strategy for LSST Cosmology

The Vera C. Rubin Observatory Legacy Survey of Space and Time (LSST) will image billions of astronomical objects in the wide–fast–deep primary survey and in a set of minisurveys including intensive observations of a group of deep drilling fields (DDFs). The DDFs are a critical piece of three key aspects of the LSST Dark Energy Science Collaboration (DESC) cosmological measurements: they provide a required calibration for photometric redshifts (photo- z ) and weak gravitational lensing (WL) measurements and they directly contribute to cosmological constraints from the most distant Type Ia supernovae (SNe Ia). We present a set of cohesive DDF strategies fulfilling science requirements relevant to DESC and following the guidelines of the Survey Cadence Optimization Committee. We propose a method to estimate the observing strategy parameters and we perform simulations of the corresponding surveys. We define a set of metrics for each science case to assess the performance of the proposed observing strategies. We show that the most promising results are achieved with deep rolling surveys characterized by two sets of fields: ultradeep fields ( z ≲ 1.1) observed at a high cadence with a large number of visits over a limited number of seasons, and deep fields ( z ≲ 0.7), observed with a cadence of ~3 nights for 10 yr. These encouraging results should be confirmed with realistic simulations using the LSST scheduler. A DDF budget of ~8.5% is required to design observing strategies satisfying all the cosmological requirements. A lower DDF budget leads to surveys that either do not fulfill the photo- z /WL requirements or are not optimal for SN Ia cosmology.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Spatial distributions of X CO 2 seasonal cycle amplitude and phase over northern high-latitude regions

Satellite-based observations of atmospheric carbon dioxide (CO 2 ) provide measurements in remote regions, such as the biologically sensitive but undersampled northern high latitudes, and are progressing toward true global data coverage. Recent improvements in satellite retrievals of total column-averaged dry air mole fractions of CO 2 (X CO 2 ) from the NASA Orbiting Carbon Observatory 2 (OCO-2) have allowed for unprecedented data coverage of northern high-latitude regions, while maintaining acceptable accuracy and consistency relative to ground-based observations, and finally providing sufficient data in spring and autumn for analysis of satellite-observed X CO 2 seasonal cycles across a majority of terrestrial northern high-latitude regions. Here, we present an analysis of X CO 2 seasonal cycles calculated from OCO-2 data for temperate, boreal, and tundra regions, subdivided into 5° latitude by 20° longitude zones. We quantify the seasonal cycle amplitudes (SCAs) and the annual half drawdown day (HDD). OCO-2 SCAs are in good agreement with ground-based observations at five high-latitude sites, and OCO-2 SCAs show very close agreement with SCAs calculated for model estimates of X CO 2 from the Copernicus Atmosphere Monitoring Services (CAMS) global inversion-optimized greenhouse gas flux model v19r1 and the CarbonTracker2019 model (CT2019B). Model estimates of X CO 2 from the GEOS-Chem CO 2 simulation version 12.7.2 with underlying biospheric fluxes from CarbonTracker2019 (GC-CT2019) yield SCAs of larger magnitude and spread over a larger range than those from CAMS, CT2019B, or OCO-2; however, GC-CT2019 SCAs still exhibit a very similar spatial distribution across northern high-latitude regions to that from CAMS, CT2019B, and OCO-2. Zones in the Asian boreal forest were found to have exceptionally large SCA and early HDD, and both OCO-2 data and model estimates yield a distinct longitudinal gradient of increasing SCA from west to east across the Eurasian continent. In northern high-latitude regions, spanning latitudes from 47 to 72° N, longitudinal gradients in both SCA and HDD are at least as pronounced as latitudinal gradients, suggesting a role for global atmospheric transport patterns in defining spatial distributions of X CO2 seasonality across these regions. GEOS-Chem surface contact tracers show that the largest X CO 2 SCAs occur in areas with the greatest contact with land surfaces, integrated over 15–30d. The correlation of X CO 2 SCA with these land surface contact tracers is stronger than the correlation of X CO 2 SCA with the SCA of CO 2 fluxes or the total annual CO 2 flux within each 5° latitude by 20° longitude zone. This indicates that accumulation of terrestrial CO 2 flux during atmospheric transport is a major driver of regional variations in X CO 2 SCA.

54 ENVIRONMENTAL SCIENCES↗

Tritium Breeding Ratio Evaluation of Solid Breeder Concepts for the FESS-FNSF

This paper presents a parametric study of the Fusion Energy System Studies-Fusion Nuclear Science Facility’s (FNSF’s) tritium breeding performance for several solid breeder concepts, neutron multiplying materials, and blanket materials, assuming volume fractions based on the most recent FNSF design as a realistically representative fusion facility. In this study, we initially surveyed the tritium breeding ratio (TBR) of several solid breeder concepts by employing a simplified but efficient one-dimensional (1-D) infinite cylinder reduced-order model (ROM). Parametric studies were performed with the ROMs for the full range of breeder-to-multiplier ratios to identify the optimum mixture compositions for each breeder type that would lead to a maximum TBR. These optimized breeder-multiplier combinations were then homogenized with FNSF blanket component materials to estimate their impacts on the TBR. Subsequently, as a validation step for the optimal designs, TBR calculations were performed using a more realistic modified 1-D ROM with inner and outer breeding regions, as well as with a fully detailed 22.5-deg three-dimensional (3-D) sector of the FNSF to assess the impact of geometry details on the TBR. The differences between the two 1-D models were negligible, while the ROMs were able to correctly predict trends and identify the maximum and minimum TBR cases, as well as show consistent biases relative to the results produced by the full 3-D, 22.5-deg sector for specific breeder/multiplier combinations. Solid breeder concepts such as Li 2 O, Li 4 SiO 4 , and Li 8 ZrO 6 outperformed all others in this study in terms of TBR performance when combined with all the neutron multiplier materials selected. Here, an underlying goal of this study was to develop and improve rapid and reliable ROMs to aid designers during parametric optimizations of highly complex and computationally expensive fusion models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Solar-Thermal Ammonia Production Via a Nitride Looping Cycle [Slides]

Solar Thermal Ammonia Production has the potential to synthesize ammonia in a green, renewable process that can greatly reduce the carbon footprint left by conventional Haber-Bosch reaction. Ternary nitrides in the family A 3 B x N (A=Co, Ni, Fe; B=Mo; x=2,3) have been identified as a potential candidate for NH 3 production. Experiments with Co 3 Mo 3 N in Ammonia Synthesis Reactor demonstrate cyclable NH 3 production from bulk nitride under pure H 2 . Production rates were fairly flat in all the reduction steps with no evident dependence on the consumed solid-state nitrogen, as would be expected from catalytic Mars-van Krevelen mechanism. Material can be re-nitridized under pure N 2 . Bulk nitrogen per reduction step average between 25 – 40% of the total solid-state nitrogen. Selectivity to NH 3 stabilized at 55 – 60% per cycle. Production rates (NH 3 and N 2 ) become apparent above 600 °C at P(H 2 ) = 0.5 – 2 bar. Optimal point of operation to keep selectivity high without compromising NH 3 rates currently estimated at 650 °C and 1.5 - 2 bar. The next steps are to optimize production rates, examine effect of N 2 addition in NH 3 synthesis reaction, and test additional ternary nitrides.

14 SOLAR ENERGY↗

Hierarchical Resilience Planning for Networked Microgrids: A Case Study of Puerto Rico

Microgrids can be designed to enhance the energy resilience of communities and critical infrastructures, such as hospitals, data centers, and communication networks, which are vulnerable to frequent weather-related disruption. Coordinating multiple microgrids in a network can leverage the geographical diversity of load and generation resources while enabling resilient and cost-effective planning of the distribution system. Designing a networked microgrid is complex, involving intricate technical assessment, cost-benefit analysis, site-specific requirements, and the evaluation of existing resources. Therefore, this paper proposes a hierarchical resilience planning framework and performs an extensive techno-economic analysis for the design of a networked microgrid. Hierarchical resilience planning involves technology sizing at an individual community level to meet the critical load and satisfy resilience criteria, and resource optimization at networked microgrid level to provide a higher level of resilience and energy adequacy. A real-world case of Puerto Rico's cooperative microgrid “Microrred de la Montaña” is investigated considering localized electricity tariffs, site-specific demand profiles, solar generation, and existing hydro resources. Multiple optimization scenarios are developed based on the resiliency requirement to estimate the capacity of solar photovoltaic and battery energy storage (BES) to be installed at each substation. The results provide the optimal sizing for individual community and networked microgrid to withstand 1day and 3-day outages along with the criteria for critical load.

13 - HYDRO ENERGY↗

Optimal Frequency-domain Analysis for Spacecraft Time Series: Introducing the Missing-data Multitaper Power Spectrum Estimator

While the Lomb–Scargle periodogram is foundational to astronomy, it has a significant shortcoming: the variance in the estimated power spectrum does not decrease as more data are acquired. Statisticians have a 60 yr history of developing variance-suppressing power spectrum estimators, but most are not used in astronomy because they are formulated for time series with uniform observing cadence and without seasonal or daily gaps. Here we demonstrate how to apply the missing-data multitaper power spectrum estimator to spacecraft data with uniform time intervals between observations but missing data during thruster fires or momentum dumps. The F-test for harmonic components may be applied to multitaper power spectrum estimates to identify statistically significant oscillations that would not rise above a white noise–based false alarm probability. Multitapering improves the dynamic range of the power spectrum estimate and suppresses spectral window artifacts. We show that the multitaper–F-test combination applied to Kepler observations of KIC 6102338 detects differential rotation without requiring iterative sinusoid fitting and subtraction. Significant signals reside at harmonics of both fundamental rotation frequencies and suggest an antisolar rotation profile. Next we use the missing-data multitaper power spectrum estimator to identify the oscillation modes responsible for the complex "scallop-shell" shape of the K2 light curve of EPIC 203354381. We argue that multitaper power spectrum estimators should be used for all time series with regular observing cadence.

79 ASTRONOMY AND ASTROPHYSICS↗

RLMolLM: Reinforcement Learning-Enhanced Language Model Framework for Inverse Molecular Design

Inverse molecular design faces significant challenges due to vast chemical space and complex property requirements. While language models show promise for molecular generation, they struggle with validity, multi-property optimization, and structural constraints. This work presents RLMolLM, a reinforcement learning framework combining Proximal Policy Optimization (PPO) with genetic algorithms to address these limitations. Our approach optimizes multiple user-specified properties including quantitative estimates of drug-likeness (QED), synthetic accessibility (SA), and ADMET (absorption, distribution, metabolism, excretion, and toxicity) endpoints without requiring complete model retraining, while maintaining capability for scaffold-constrained generation where specific substructures must be preserved. We outperform state-of-the-art methods for molecular optimization, achieving best QED scores across GDB13, Moses, and Zinc datasets with up to 31% improvement over previous methods while maintaining excellent validity, uniqueness, and novelty metrics. For simultaneous multi-property optimization, our framework achieves substantial improvements in ADMET properties including 4.5-fold reduction in hERG toxicity and enhanced Caco-2 permeability compared to Moses dataset. Under structural constraints, the framework significantly improves molecular validity while preserving scaffolds and effectively optimizing properties. In conclusion, this versatile solution advances pharmaceutical and materials molecular design through effective integration of reinforcement learning and genetic algorithms with multi-property optimization and scaffold preservation.

Genetic algorithms↗

A hybrid data-driven and model-based approach for computationally efficient stochastic unit commitment and economic dispatch under wind and solar uncertainty

Stochastic unit commitment (UC) and economic dispatch (ED) are imperative in dealing with uncertainty in renewable forecast for power system operation and planning such that the overall expected production cost is minimized over the planning horizon. However, accurate calculation of the expected production cost requires assessment of a very large number of different scenarios of uncertain renewable resources, such as solar and wind, which is practically infeasible to simulate in real time. This article proposes a hybrid datadriven and physics-based model-predictive paradigm to efficiently solve for stochastic unit commitment and economic dispatch considering uncertainty in wind and solar power forecasts. Here, the novelty of the approach lies in decoupling the production cost estimation from the unit commitment and economic dispatch optimization problems under uncertainty without compromising on the fidelity of the solutions. A data-driven machine learning model is first developed to predict the mean optimal production cost. A physics-based inverse problem is then solved to get the stochastic UC and ED profiles from the expected cost. The presented approach considers, for the first time, solar uncertainty in UC/ED determination and enables efficient and accurate propagation of wind and solar uncertainty to estimate the statistics of the production cost. The effectiveness of the developed approach is demonstrated systematically on a stylized RTS-GMLC single-node system. The overall framework predicts the expected cost 62.5% more accurately than the existing state-of-the-art, on unforeseen days during the entire year, and yields, for the first time, the associated physically consistent UC and ED profiles. The solutions are also shown to be flexible in providing adequate daily reserves to address any statistical deviations from probabilistic power forecasts. The computational time associated with the presented method is only about 10 s compared to over 24 h needed for a conventional stochastic UC/ED determination under uncertainty on an Intel Core i9 processor with 32 GB of RAM.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Optimization of an Interaction Region Quadrupole Magnet for a Future Electron-Ion Collider at JLab

The Jefferson Lab Electron Ion Collider (JLEIC) is a proposed new machine for nuclear physics research. It uses the existing CEBAF accelerator as a full energy injector to deliver 3 to 11 GeV electrons into a new electron collider ring. An all new ion accelerator and collider complex will deliver up to 200 GeV protons. The machine has luminosity goals of 10 34 cm -2 sec -1 . The whole detector region including forward detection covers about 80 meters of the JLEIC complex. The lattice file for the machine has changed to accommodate the higher energy; this change requires all the magnets in the interaction region to change. This paper will describe the requirements for both the ion and electron beam superconducting magnets around the interaction point. All the Final Focusing Quadrupole (FFQ) magnets now have preliminary designs. This paper will describe the optimization process for one of these FFQs. The optimization is performed using the optimization module of SIMULIA Opera FEA and compared with ROXIE. An analytical design tool has also been developed to estimate the peak field in the coils. The quadrupole has been optimized for peak field in the coils, and magnetic length.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Foreground-immune CMB lensing reconstruction with polarization

Extragalactic foregrounds are known to generate significant biases in temperature based CMB lensing reconstruction. Several techniques, which include "source hardening'" and "shear-only estimators'' have been proposed to mitigate contamination and have been shown to be very effective at reducing foreground-induced biases. Here we extend both techniques to polarization, which will be an essential component of CMB lensing reconstruction for future experiments and investigate the "large lens'' limit analytically to gain insight on the origin and scaling of foreground biases, as well as the sensitivity to their profiles. Furthermore, using simulations of polarized point sources, we estimate the expected bias to both Simons Observatory and CMB-S4 like (polarization-based) lensing reconstruction, finding that biases to the former are minuscule while those to the latter are potentially non-negligible at small scales ($L$ ~ $1000-2000$). In particular, we show that for a CMB-S4 like experiment, an optimal linear combination of point-source hardened estimators can reduce the (point-source induced) bias to the CMB lensing power spectrum by up to two orders of magnitude, at a ~ 4% noise cost relative to the global minimum variance estimator.

79 ASTRONOMY AND ASTROPHYSICS↗

Error-mitigated data-driven circuit learning on noisy quantum hardware

Application-level benchmarks measure how well a quantum device performs meaningful calculations. In the case of parameterized circuit training, the computational task is the preparation of a target quantum state via optimization over a loss landscape. This is complicated by various sources of noise, fixed hardware connectivity, and generative modeling, the choice of target distribution. Gradient-based training has become a useful benchmarking task for noisy intermediate-scale quantum computers because of the additional requirement that the optimization step uses the quantum device to estimate the loss function gradient. In this work, we use gradient-based data-driven circuit learning to qualitatively evaluate the performance of several superconducting platform devices and present results that show how error mitigation can improve the training of quantum circuit Born machines with 28 tunable parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Towards physics-informed explainable machine learning and causal models for materials research

From emergent material descriptions to estimation of properties stemming from structures to optimization of process parameters for achieving best performance – all key facets of materials science and related fields have experienced tremendous growth with the introduction of data-driven models. This gradual progression goes at par with developments of machine learning workflows, from purely data-driven shallow models to those that are well-capable in encoding more complex graphs, symbolic representations, invariances, and positional embeddings. Furthermore, this perspective aims at summarizing strategic aspects of such transitions while providing insights into the requirements of bringing in explainable, interpretable predictive models, and causal learning to aid in materials design and discovery. Although the focus remains on a variety of functional materials by providing a handful of case studies, the applications of such integrated methodologies are universal to facilitate fundamental understandings of materials physics while enabling autonomous experiments.

36 MATERIALS SCIENCE↗

Single-shot in-line x-ray phase-contrast imaging of void-shockwave interactions in fusion energy materials

Recent breakthroughs in nuclear fusion, specifically the report of reactions exceeding scientific breakeven at the National Ignition Facility (NIF), highlight the potential of inertial fusion energy (IFE) as a sustainable and virtually limitless energy source. However, further progress in IFE requires characterization of defects in ablator materials and how they affect fuel capsule compression. Voids within the ablator can degrade energy yield, but their impact on the density distribution has primarily been studied through simulations, with limited high-resolution experimental validation. To address this, we used the x-ray free-electron laser (XFEL) at the matter in extreme conditions (MECs) instrument at the Linac coherent light source (LCLS) to capture 2D x-ray phase-contrast (XPC) images of a void-bearing sample with a composition similar to inertial confinement fusion (ICF) ablators. By driving a compressive shockwave through the sample using MEC's long-pulse laser system, we analyzed how voids influence shockwave propagation and density distribution during compression. To quantify this impact, we extracted phase information using two phase retrieval algorithms. First, we applied the contrast transfer function (CTF) method, paired with Tikhonov regularization and a fast optimization approach to generate an initial phase estimate. We then refined the result using a projected gradient descent (PGD) method that works directly with the sample's refractive index. Comparing these results with radiation adaptive grid Eulerian (xRAGE) radiation hydrodynamic simulations enables identification of model validation needs or improvements. By calculating phase maps in situ, it becomes possible to reconstruct areal density maps, improving understanding of laser-capsule interactions and advancing IFE research.

Hodge, D. S. [Colorado State Univ., Fort Collins, ↗

Analysis of Power-Maximizing Region 2 Controllers for Wind and Marine Turbines

Wind and marine energy are rapidly growing and complementary technologies that share some techniques for simplified modeling and control, particularly in below-rated flow speeds. A turbine operator has several choices of controller for maximizing power in Region 2. The simple and ubiquitous KΩ 2 control law is often effective but limited in its flexibility. Alternative controllers use reference tracking to split the control objectives into a low-bandwidth optimal tip-speed ratio tracking loop to maximize steady-state power and a higher-bandwidth proportional-integral control loop to reject inflow turbulence. Several options exist for identifying the slowly varying optimal set point during operation, based on estimating the inflow velocity or filtering the power or torque signals. This study compares the trade-offs between performance and other design priorities for a few choices of reference-tracking controller in the literature for reference wind and marine turbines. Analysis is performed in the frequency domain using the linearization of each controller, and the impact of turbulent disturbances on the closed-loop system is described. The controllers are simulated in OpenFAST to analyze their performance with higher-order nonlinear turbine dynamics.

17 WIND ENERGY↗

Maven: a multimodal foundation model for supernova science

Abstract A common setting in astronomy is the availability of a small number of high-quality observations, and larger amounts of either lower-quality observations or synthetic data from simplified models. Time-domain astrophysics is a canonical example of this imbalance, with the number of supernovae observed photometrically outpacing the number observed spectroscopically by multiple orders of magnitude. At the same time, no data-driven models exist to understand these photometric and spectroscopic observables in a common context. Contrastive learning objectives, which have grown in popularity for aligning distinct data modalities in a shared embedding space, provide a potential solution to extract information from these modalities. We present Maven, the first foundation model for supernova science. To construct Maven, we first pre-train our model to align photometry and spectroscopy from 0.5 M synthetic supernovae using a contrastive objective. We then fine-tune the model on 4702 observed supernovae from the Zwicky transient facility. Maven reaches state-of-the-art performance on both classification and redshift estimation, despite the embeddings not being explicitly optimized for these tasks. Through ablation studies, we show that pre-training with synthetic data improves overall performance. In the upcoming era of the Vera C. Rubin observatory, Maven will serve as a valuable tool for leveraging large, unlabeled and multimodal time-domain datasets.

Zhang, Gemma (ORCID:0000000280198082)↗

The Dynamic Assimilation Technique measures photosynthetic CO 2 response curves with similar fidelity to steady-state approaches in half the time

The net CO 2 assimilation (A) response to intercellular CO 2 concentration (C i ) is a fundamental measurement in photosynthesis and plant physiology research. The conventional A/C i protocols rely on steady-state measurements and take 15–40 min per measurement, limiting data resolution or biological replication. Additionally, there are several CO 2 protocols employed across the literature, without clear consensus as to the optimal protocol or systematic biases in their estimations. We compared the non-steady-state Dynamic Assimilation Technique (DAT) protocol and the three most used CO 2 protocols in steady-state measurements, and tested whether different CO 2 protocols lead to systematic differences in estimations of the biochemical limitations to photosynthesis. The DAT protocol reduced the measurement time by almost half without compromising estimation accuracy or precision. The monotonic protocol was the fastest steady-state method. Estimations of biochemical limitations to photosynthesis were very consistent across all CO 2 protocols, with slight differences in Rubisco carboxylation limitation. The A/C i curves were not affected by the direction of the change of CO 2 concentration but rather the time spent under triose phosphate utilization (TPU)-limited conditions. Our results suggest that the maximum rate of Rubisco carboxylation (V cmax ), linear electron flow for NADPH supply (J), and TPU measured using different protocols within the literature are comparable, or at least not systematically different based on the measurement protocol used.

54 ENVIRONMENTAL SCIENCES↗

Methods to Track Effective Doses from Airborne Radioactive Emissions for Compliance with 40 CFR 61, SUBPART H

US Department of Energy national laboratories can play an integral role in not only the advancement of science but also in the treatment of various medical conditions through research and development activities conducted at radioisotope production facilities. Here, a project has been underway at Oak Ridge National Laboratory since 2016 whose mission is to produce and supply the radioisotope 227 Ac, which is used in a radiopharmaceutical developed to treat certain types of prostate cancer and bone metastases. Production activities result in the environmental release of airborne radioactive emissions, which are governed by Clean Air Act regulations described in 40 CFR Part 61, Subpart H. Stack 3039, the source that emits radioactive effluents from 227 Ac production, is subject to additional requirements outlined in American National Standards Institute (ANSI) N13.1-1969 due to its grandfathered status. Radioactive emissions are limited to levels below those that would cause annual compliance dose standards for members of the public to be exceeded and stack 3039 to lose its grandfathered status. To allow for maximum production of 227 Ac without exceeding relevant dose limits, monthly tracking of project emissions and resulting CAP88-PC modeled effective doses to a maximally exposed individual have been implemented. Four years of tracking data were compiled and analyzed to identify additional methods that could be used to estimate project doses more frequently, potentially further optimizing 227 Ac production while maintaining compliance with applicable regulations.

atmospheric emissions↗