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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Chemical applications of variational quantum eigenvalue-based quantum algorithms: Perspective and survey

Exploring many-body chemical systems on classical computers often involves solving the Schrödinger equation. However, this approach is frequently limited by the exponential increase in the dimensionality of the Hamiltonian as the number of degrees of freedom increases. In contrast, quantum computing, specifically through the variational quantum eigensolver (VQE) framework, shows promise in overcoming this exponential cost. VQE can utilize the collective properties of quantum states to model the wavefunction in polynomial time. Despite the current limitations of quantum hardware, significant advances have been made in the development of VQE-based algorithms. Here, in this review, we provide an overview of emerging protocols, focusing on their applications in simulating the ground state, excited state, and vibrational properties of chemical systems. By examining notable algorithmic advancements and applications, this review aims to shed light on the challenges and potential of VQE-based algorithms in addressing relevant chemical problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Range‐separated density functional theory using multiresolution analysis and quantum computing

Quantum computers are expected to outperform classical computers for specific problems in quantum chemistry. Such calculations remain expensive, but costs can be lowered through the partition of the molecular system. In the present study, partition was achieved with range-separated density functional theory (RS-DFT). The use of RS-DFT reduces both the basis set size and the active space size dependence of the ground state energy in comparison with the use of wave function theory (WFT) alone. The utilization of pair natural orbitals (PNOs) in place of canonical molecular orbitals (MOs) results in more compact qubit Hamiltonians. To test this strategy, a basis-set independent framework, known as multiresolution analysis (MRA), was employed to generate PNOs. Tests were conducted with the variational quantum eigensolver for a number of molecules. The results show that the proposed approach reduces the number of qubits needed to reach a target energy accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Label-free single-vesicle based surface enhanced Raman spectroscopy: A robust approach for investigating the biomolecular composition of small extracellular vesicles

Small extracellular vesicles (sEVs) are cell-released vesicles ranging from 30-150nm in size. They have garnered increasing attention because of their potential for both the diagnosis and treatment of disease. The diversity of sEVs derives from their biological composition and cargo content. Currently, the isolation of sEV subpopulations is primarily based on bio-physical and affinity-based approaches. Since a standardized definition for sEV subpopulations is yet to be fully established, it is important to further investigate the correlation between the biomolecular composition of sEVs and their physical properties. In this study, we employed a platform combining single-vesicle surface-enhanced Raman spectroscopy (SERS) and machine learning to examine individual sEVs isolated by size-exclusion chromatography (SEC). The biomolecular composition of each vesicle examined was reflected by its corresponding SERS spectral features (biomolecular “fingerprints”), with their roots in the composition of their collective Raman-active bonds. Origins of the SERS spectral features were validated through a comparative analysis between SERS and mass spectrometry (MS). SERS fingerprinting of individual vesicles was effective in overcoming the challenges posed by EV population averaging, allowing for the possibility of analyzing the variations in biomolecular composition between the vesicles of similar and/or different sizes. Using this approach, we uncovered that each of the size-based fractions of sEVs contained particles with predominantly similar SERS spectral features. Indeed, more than 84% of the vesicles residing within a particular group were clearly distinguishable from that of the other EV sub-populations, despite some spectral variations within each sub-population. Our results suggest the possibility that size-based EV fractionation methods produce samples where similarly eluted sEVs are correlated with their respective biochemical contents, as reflected by their SERS spectra. Our findings therefore highlight the possibility that the biogenesis and respective biological functionalities of the various sEV fractions may be inherently different.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Reduced-action-integral approach for photon-photon interactions in vacuum

Electromagnetic waves propagating through vacuum can polarize virtual electron–positron pairs; this polarization, in turn, nonlinearly modifies their propagation. A semi-classical nonlinear wave equation describing the propagation is derived from the Euler–Heisenberg Lagrangian density, which captures vacuum polarization effects up to the one-loop level. In this article, we present a reduced-actionintegral approach that enables rapid modeling of nonlinear phenomena arising from the Euler– Heisenberg Lagrangian. Application of the variational principle to the reduced action provides equations of motion for familiar light-pulse parameters, such as spot size, phase, polarization, and phase-front curvature, without requiring full-field simulations. Three examples demonstrate the utility of the approach: phase modulation, birefringence, and frequency mixing.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Multiphase computational fluid dynamics modeling of reacting flows in absorption columns for carbon capture

First-principles derived computational fluid dynamics (CFD) simulations have been proposed as a fundamental tool for investigating solvent-based CO 2 absorption in packed columns due to their ability to accurately represent the underlying nonlinear, multiscale dynamics. Numerous studies have previously utilized such CFD simulations to investigate hydrodynamics of columns with structured and random packings by assessing the key hydrodynamic metrics such as the interfacial and wetted areas. While mapping such metrics for different conditions is essential to the optimization of absorption columns, it is not sufficient, as the CO 2 capture rate depends also on the coupled, nonlinear dynamics from the underlying chemical reaction kinetics, thermodynamics, and heat-transfer rates. In this work, we present detailed CFD simulation results augmented by incorporating the effects of interfacial physical mass transfer of CO 2 , heat release from chemical reaction kinetics, and thermophysical property variations from resulting temperature gradients. We demonstrate the applicability of the proposed approach in numerically assessing the performance of packed columns by evaluating key hydrodynamic quantities, CO 2 absorption rates, and temperature rise in a reference column with packings that are structurally similar to the Sulzer Mellapak™ 250.Y packing, for different solvent inflow velocities and temperatures. Predictions from simulation results are found to be consistent with the trends in experimental observations from the literature, suggesting that the predictive capabilities of the simulation framework can be leveraged to guide the future development of absorber-column designs and optimized process flowsheets.

Absorption columns↗
DOE OSTI2026

Phase change material-to-refrigerant heat exchangers: Experimental validation and uneven melting analysis

Thermal energy storage (TES) using phase change materials (PCMs) enables load shifting and reduces mismatches between the building's thermal demand and the heat pump (HP) system's thermal capacity. While most TES studies have focused on single-phase heat transfer fluids, PCM-to-refrigerant heat exchangers (PRHX), in which the refrigerant undergoes liquid-vapor phase change, remain largely underexplored. Here, to address this gap, this study systematically investigates a shell-and-tube PRHX operating as the condenser in an HP through experiments and simulations. A two-dimensional enthalpy-based finite-volume PRHX model was developed and validated against experimental data, including refrigerant and PCM temperature profiles, PRHX capacity, and system-level performance. Results show three characteristic stages: Stage I, the condenser temperature rapidly increases with PCM in the solid state absorbing sensible heat; Stage II, stable operation during PCM phase change; and Stage III, performance decline once part of the PCM becomes fully melted. Heat transfer analysis revealed that uneven PCM melting along the condenser length was driven primarily by variations in the refrigerant-side heat transfer coefficient, rather than local approach temperature differences. Further study demonstrated that minimizing refrigerant outlet subcooling led to more uniform PCM melting and extended Stages I and II by up to 89%. This paper provides a validated PRHX model, clarifies the mechanisms of uneven PCM melting, and highlights subcooling control as an effective strategy to improve TES performance in HP systems without requiring secondary loops.

Graphite matrix↗
DOE OSTI2024

Technique for an improved and time-resolved carbon areal density measurement with a single channel diagnostic for inertial confinement fusion

Measurement of the areal density and velocity of the carbon ablator shell during peak burn in inertial confinement fusion give powerful information on the state of the ablator and where in the trajectory of implosion it reaches peak burn. Detailed comparison of the absolute densities and velocities of the carbon in implosions has been prevented by the limited ability to resolve shot-to-shot variation within a shot series or within a campaign. Here, a new approach using a single, ultra fast (~10 ps) gamma ray channel can massively reduce uncertainties and will provide insights on improvements to target and drive variables. Small improvements in these experimental design parameters may result in much greater yields.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Spatially resolved phase transformation mapping in 410 stainless steel during additive manufacturing visualized via real-time infrared data

Here, in this study, we demonstrate that spatially resolved cooling curves derived from real-time infrared (IR) thermography during additive manufacturing (AM) can capture spatial variations in phase transformation temperatures through cooling curve analysis (CCA). Using this approach, we show that during laser hot-wire deposition of 410 stainless steel (410SS), the martensite start temperature (M s ) evolves dynamically throughout the build. The M s temperature is spatially nonuniform, ranging from 185 °C to 348 °C, with the lowest values toward the build center and higher values toward the upper region of the deposit. In the lower portion of the build, no M s inflection is detected via CCA, consistent with transformation occurring earlier during thermal cycling followed by tempering during subsequent thermal cycles. These trends in M s are corroborated by characterizing the microstructure by electron backscatter diffraction (EBSD). Traditionally, M s is assumed to be constant, and a single interpass temperature is applied during both deposition and residual stress modeling. Our results demonstrate that IR-derived cooling curves provide a route to spatially and temporally resolved transformation temperature tracking for dynamic interpass control and improved residual-stress modeling.

Additive manufacturing↗
DOE OSTI2024

Estimates of Lake Nitrogen, Phosphorus, and Chlorophyll‐ a Concentrations to Characterize Harmful Algal Bloom Risk Across the United States

Abstract Excess nutrient pollution contributes to the formation of harmful algal blooms (HABs) that compromise fisheries and recreation and that can directly endanger human and animal health via cyanotoxins. Efforts to quantify the occurrence, drivers, and severity of HABs across large areas is difficult due to the resource intensive nature of field monitoring of lake nutrient and chlorophyll‐aconcentrations. To better characterize how nutrients interact with other environmental factors to produce algal blooms in freshwater systems, we used spatially explicit and temporally matched climate, landscape, in‐lake characteristic, and nutrient inventory data sets to predict nutrients and chlorophyll‐aacross the conterminous US (CONUS). Using a nested modeling approach, three random forest (RF) models were trained to explain the spatiotemporal variation in total nitrogen (TN), total phosphorus (TP), and chlorophyll‐aconcentrations across US EPA's National Lakes Assessment (n = 2,062). Concentrations of TN and TP were the most important predictors and, with other variables, the RF model accounted for 68% of variation in chlorophyll‐a. We then used these RF models to extrapolate lake TN and TP predictions to lakes without nutrient observations and predict chlorophyll‐afor ∼112,000 lakes across the CONUS. Risk for high chlorophyll‐aconcentrations is highest in the agriculturally dominated Midwest, but other areas of risk emerge in nutrient pollution hot spots across the country. These catchment and lake‐specific results can help managers identify potential nutrient pollution and chlorophyll‐ahot spots that may fuel blooms, prioritize at‐risk lakes for additional monitoring, and optimize management to protect human health and other environmental end goals.

Environmental Sciences & Ecology↗
DOE OSTI2026

Substantial Diel Changes of Cloud Adjustments to Aerosols in Ship‐Tracks

Clouds adjust their albedo, amount and liquid water path to anthropogenic aerosols, and produce a climate forcing. Such cloud adjustments are complex functions of both environmental conditions and interaction time. However, direct observations of temporal changes in cloud adjustments are limited. Here, we develop a method to show observational evidence of substantial diel changes in cloud adjustments within ship-tracks. Polluted clouds experiencing extended nighttime exposure exhibit higher increases in cloud fraction while liquid-water path adjustments follow a non-monotonic evolution. The higher cloud fraction increase persists through daytime. Such diel variations likely stem from diel changes in solar heating and background cloud precipitation, and are important because nighttime changes persist and affect solar radiation during the day. Accounting for diel variations produces a stronger aerosol forcing, by −0.1 ∼−0.4 W⁢m −2 . Our approach reveals how the temporal evolution of cloud adjustments can have important implications for aerosol-cloud interactions.

Yuan, Tianle [NASA Goddard Space Flight Center (GS↗
DOE OSTI2026

A sorghum pangenome reference improves global crop trait discovery

Although the green revolution adapted a handful of crops to homogeneous and high-input industrialized agriculture, much of the global population still relies on the local production of variable crop cultivars by low-input smallholder farms. This diversity of unhomogenized crops, like that of the grain and bioenergy crop sorghum, offers raw materials for genetic gain and cultivar improvement. However, breeding efforts can be constrained by highly specialized traits and breeding targets Here, to bridge this diversity, we constructed a 33-member pangenome reference and a diversity panel across 1,984 cultivars and landraces. We leveraged these resources to explore the complex interplay among historical contingency, ongoing adaptation and previously uncharacterized structural diversity. Specifically, our analyses conclusively demonstrated multiple nested and deeply diverged structural variants in the domestication gene SHATTERING1, which distinguish the previously established multicentric origin of sorghum. We then applied landscape genomics to reveal how gene flow and secondary contact created the complex genetic mosaic in contemporary breeding networks. As proof of concept for pangenome-accelerated trait discovery, we connected biosynthetic gene cluster structural variation to phenotypic leaf concentration of the cyanogenic glucoside dhurrin. Combined, these approaches will accelerate breeding and trait discovery and provide a framework for similar applications in other crops.

agricultural genetics↗
DOE OSTI2026

Closed-Loop Wind Turbine Controllers for Active Wake Mixing Strategies

Wind turbine active wake mixing (AWM) is an exciting new field of research where dynamic actuation, usually on the blade pitch angles, is used to increase wind farm-wide power production. From a controls perspective, the current state-of-the-art AWM strategies are very simple: a dynamic, usually periodic, reference signal is prescribed to actuators in an open-loop (OL) fashion. The actuation is then presumed to have a certain desired effect on the system, i.e., the wind turbine and the flow it affects. However, this system is highly nonlinear and experiences disturbances in the form of wind variations that are not known a priori. As a result, the OL approach might not yield optimal results. In this article, a novel approach is presented, which closes the loop on AWM controllers. A feedback loop is implemented, which uses measurements of the individual blade bending moments that are widely available on modern wind turbines to determine the individual blade pitch angles. A proof of concept of this implementation is presented in this article, and a thorough comparison with the OL method is executed using high-fidelity flow simulations. These simulations show that the novel closed-loop controller does not substantially increase wake mixing but achieves similar performance as the OL controller while reducing fatigue loads on the controlled turbine.

17 WIND ENERGY↗
DOE OSTI2024

DECOVALEX-2023: Task D Final Report

Task D of DECOVALEX-2023 is focused on the simulation of the coupled thermal hydraulic-mechanical (THM) behaviour in the full-scale engineered barrier system (EBS). The Horonobe EBS experiment is the demonstration of the full-scale EBS in the underground research laboratory (URL) (performed by JAEA in the Horonobe URL in Japan). Task D consisted of the three steps, a preliminary step (Step 0), simulation of the laboratory tests (Step 1) and simulation of the in-situ full-scale EBS experiment (Step 2). Since the Horonobe EBS experiment demonstrates the vertical emplacement option of the EBS, the experiment gallery is also backfilled with the backfill material. Therefore, interaction between the EBS and the backfill material can also be demonstrated, such as deformation (change of density) of the buffer material. The underground water in the Horonobe URL is saline. This fact adds chemical processes to THM behaviour. For example, mechanical properties (such as swelling pressure of the buffer material and backfill material) and hydraulic properties (such as permeability of the buffer material and backfill material) change depending on the water chemistry. Task D was therefore a challenging Task focused on not only the relatively simple THM behaviour but also complex THM behaviour including chemical processes. Six research teams (BGR, CAS, JAEA, KAERI, SNL and Taipower) participated the Task D. BGR, CAS, JAEA, KAERI and Taipower research teams selected a THM approach, while the SNL research team selected a TH approach. Step 1 involved the simulation of laboratory test results and was important to check the numerical codes developed by the research teams. Step 1 was divided into four sub steps. The simulation results through the Step 1 identified the parameters for simulation of the Step 2. Basic parameters of the materials (buffer material, backfill material, rock mass, concrete, sand) were provided by JAEA. Special parameters which research team needed were identified by back analysis of Step 1. Most notably the mechanical behaviour of swelling and displacement depended on the applied model (elastic model or elastoplastic model). Parameters such as Young’s modulus were found to need smaller values than characterised in the fundamental laboratory test results (Step 1-1, 1-2) for the elastic model. Although laboratory experiments are usually simple, test results contained some error. For example, if the saturation level is 100 % or higher, it should be considered an error. This situation was presented in the Step 1-3. A possible reason is that the buffer material is a mixture of bentonite and silica sand. When a specimen is cut to measure volume or weight, sand grains will affect the measurement data. In Step 2, boundary conditions such as temperature on the surface of the simulated overpack, heater power of the electrical heaters installed in the simulated overpack, injection pressure and inflow rate of the test water, were applied. The outer boundary conditions can be selected using measured data (injection pressure and inflow rate of the test water that is controlled by the injection systems installed in the sand layer around the buffer material and in the boundary between backfill material and concrete support). Since such measured data has some noise, research teams developed their own simplified boundary conditions. Inner boundary conditions can be selected using measured data as heater power and temperature on the surface of the simulated overpack. These data also contain some noise, so research teams developed their own simplified developed boundary conditions. Task D validated various approaches thorough the simulation of the in-situ full scale EBS system including backfill of the gallery: variations in the coupling processes (THM or THC), analysis codes, and boundary conditions. Temperature distribution in the buffer material was simulated well by all research teams. This means thermal behaviour is not sensitive to the simulation approaches. Although the water content distribution on the outside of the buffer material was well simulated by all research teams, the simulation results differ from the measured values inside the buffer material (at the centre and inside, near the simulated overpack). The buffer material is made from tap water, but in the in-situ experiment, saline groundwater infiltrates the buffer material. Therefore, the selection of the hydraulic parameters of the buffer material greatly affects the simulation results of the re saturation behaviour of the buffer material. In the Horonobe EBS experiment, measured values suitable for validating the simulation results were not obtained near the simulated overpack. When simulating the pressure and deformation of the buffer material, the measurement data is easily affected by the installation conditions of the measurement sensors, so verifying the measurement data itself remains an issue. Mechanical simulation results differ depending on whether they are considered as elastic or elastoplastic phenomena. The accuracy of measured in-situ data can be assessed by detailed analysis comparing sampling specimen analysis and measured data. The Horonobe EBS experiment is scheduled to be dismantled in the future (FY2026 and 2027). This detailed dismantling investigation will finally confirm the measured data.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

An improved guess for the variational calculation of charge-transfer excitations in large systems

Ab initio quantum-chemical methods that perform well for computing the electronic ground state are not straightforwardly transferable to electronically excited states, particularly in large molecular systems. Wave function theory offers high accuracy, but is often prohibitively expensive. Methods based on time-dependent density functional theory (TD-DFT) are crucially sensitive to the chosen exchange-correlation functional (XCF) parameterization, and system-specific tuning protocols were therefore proposed to address the method's robustness. Methods based on the variational relaxation of the excited-state electron density showcased promising results for the calculation of charge-transfer excitations, but the complex shape of the electronic hypersurface makes convergence to a specific excited state much more difficult than for the ground state when standard variational techniques are applied. We address the latter aspect by providing suitable initial guesses, which we obtain by two separate constrained algorithms. Combined with the squared-gradient minimization algorithm for all-electrons relaxation in a freeze-and-release scheme (FRZ-SGM), we demonstrate that orbital-optimized density functional theory (OO-DFT) calculations can reliably converge to the charge-transfer states of interest even for large molecular systems. We test the FRZ-SGM method on a phenothiazine-anthraquinone CT excitation in a supramolecular Pd(II) coordination cage complex as a function of the cage conformation. This compound has been studied experimentally prior to our work. We compare this freeze-and-release scheme to two XCF reparameterizations, which were recently proposed as low-cost TD-DFT-based alternatives to variational methods. Two dye-semiconductor complexes, which were previously investigated in the context of photovoltaic applications, serve as a second example to investigate the convergence and stability of the FRZ-SGM approach. Our results demonstrate that FRZ-SGM provides reliable convergence for charge-transfer excited states and avoids variational collapse to lower-lying electronic states, whereas time-dependent DFT calculations with an adequate tuning procedure for the range-separation parameter provide a computationally efficient initial estimate of the corresponding energies, with a computational cost comparable to that of configuration-interaction singles (CIS) calculations.

Bogo, Nicola↗
DOE OSTI2024

Physics and chemistry from parsimonious representations: image analysis via invariant variational autoencoders

Electron, optical, and scanning probe microscopy methods are generating ever increasing volume of image data containing information on atomic and mesoscale structures and functionalities. This necessitates the development of the machine learning methods for discovery of physical and chemical phenomena from the data, such as manifestations of symmetry breaking phenomena in electron and scanning tunneling microscopy images, or variability of the nanoparticles. Variational autoencoders (VAEs) are emerging as a powerful paradigm for the unsupervised data analysis, allowing to disentangle the factors of variability and discover optimal parsimonious representation. Here, we summarize recent developments in VAEs, covering the basic principles and intuition behind the VAEs. The invariant VAEs are introduced as an approach to accommodate scale and translation invariances present in imaging data and separate known factors of variations from the ones to be discovered. We further describe the opportunities enabled by the control over VAE architecture, including conditional, semi-supervised, and joint VAEs. Several case studies of VAE applications for toy models and experimental datasets in Scanning Transmission Electron Microscopy are discussed, emphasizing the deep connection between VAE and basic physical principles. Python codes and datasets discussed in this article are available at https://github.com/saimani5/VAE-tutorials and can be used by researchers as an application guide when applying these to their own datasets.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Predicting interface structure using the minima hopping method

Here, we adapt the minima hopping method (MHM) to the problem of interfacial structure prediction and apply it to study a canonical problem, the tilt grain boundaries in SrTiO 3 . Our method employs a hybrid approach by first exploring the potential energy surface (PES) of different grain boundary samplings with an empirical force field, among which the fifteen candidates with lower energies are then refined using ab initio density functional theory (DFT) calculations. During the exploratory stage, we bias the search using a local order parameter to primarily sample various reconstructions in the vicinity of the interface, while preserving the crystallinity of the bulk regions. We further enhance the search by incorporating initial structures with rigid body displacements to account for translational variations between bulk phases, enabling the MHM to effectively generate both stoichiometric and nonstoichiometric SrTiO 3 Σ⁢3(111)[110] and Σ⁢3(112)[110] grain boundaries. From an algorithmic standpoint, MHM outperforms earlier studies based on genetic algorithms (GA) by identifying more stable interfacial structures of several SrTiO 3 grain boundaries. The performance of the present implementation of the MHM approach is primarily limited by exploring an approximate description of the PES with a rather simple Buckingham potential. This limitation leads to variations in performance when compared to approaches utilizing more advanced surrogate PES models, such as direct DFT-PES sampling or GA with the embedded atom method (EAM). Despite the present limitations, the MHM approach is able to yield interfacial structures with comparable or lower interfacial energies in specific cases, such as Σ⁢3(111)[110] Γ=1, ±0.5 and Σ⁢3(112)[110] Γ= ±1, −2, underscoring the robustness of the MHM approach even with a simple approximation of the DFT PES. The MHM interfacial structure prediction method thus offers an efficient approach to understanding the grain boundaries and heterointerfaces at the atomic scale, providing an important prerequisite for effective materials design.

density functional theory↗
DOE OSTI2024

Data driven discovery and quantification of hyperspectral leaf reflectance phenotypes across a maize diversity panel

Abstract Estimates of plant traits derived from hyperspectral reflectance data have the potential to efficiently substitute for traits, which are time or labor intensive to manually score. Typical workflows for estimating plant traits from hyperspectral reflectance data employ supervised classification models that can require substantial ground truth datasets for training. We explore the potential of an unsupervised approach, autoencoders, to extract meaningful traits from plant hyperspectral reflectance data using measurements of the reflectance of 2151 individual wavelengths of light from the leaves of maize ( Zea mays ) plants harvested from 1658 field plots in a replicated field trial. A subset of autoencoder‐derived variables exhibited significant repeatability, indicating that a substantial proportion of the total variance in these variables was explained by difference between maize genotypes, while other autoencoder variables appear to capture variation resulting from changes in leaf reflectance between different batches of data collection. Several of the repeatable latent variables were significantly correlated with other traits scored from the same maize field experiment, including one autoencoder‐derived latent variable (LV8) that predicted plant chlorophyll content modestly better than a supervised model trained on the same data. In at least one case, genome‐wide association study hits for variation in autoencoder‐derived variables were proximal to genes with known or plausible links to leaf phenotypes expected to alter hyperspectral reflectance. In aggregate, these results suggest that an unsupervised, autoencoder‐based approach can identify meaningful and genetically controlled variation in high‐dimensional, high‐throughput phenotyping data and link identified variables back to known plant traits of interest.

Tross, Michael C.↗
DOE OSTI2025

Ensemble‐Based Spatially Distributed CLM5 Hydrological Parameter Estimation for the Continental United States

Abstract One of the major challenges in large‐domain hydrological modeling efforts lies in the estimation of spatially distributed hydrological parameters while simultaneously accounting for their associated uncertainties. Addressing this challenge is particularly difficult in ungauged locations. With growing societal demands for large‐scale streamflow projections to inform water resource management and long‐term planning, evaluating and constraining hydrological parameter uncertainty is increasingly vital. This study introduces a hybrid regionalization approach to enhance hydrological predictions of the Community Land Model version 5 (CLM5) across the Continental United States (CONUS), with a total of 50,629 1/8° grid cells. This hybrid method combines the strengths of two existing techniques: parameter regionalization and streamflow signature regionalization. It identifies ensemble behavioral parameters for each 1/8° grid cell across the CONUS domain, tailored to three distinct streamflow signatures focused on low flows, high flows, and annual water balance. Evaluating this hybrid method for 464 CAMELS (Catchment Attributes and Meteorology for Large‐sample Studies) basins demonstrates a significant improvement in CLM5 hydrological predictions, even in challenging arid regions. In CONUS applications, the derived spatially distributed parameter sets capture both spatial continuity and variation of parameters, highlighting their heterogeneous nature within specific regions. Overall, this hybrid regionalization approach offers a promising solution to the complex task of improving hydrological modeling over large domains for important hydrological applications.

CLM5↗