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At least 1,693 records · Page 94

Mapping foliar photosynthetic capacity in sub-tropical and tropical forests with UAS-based imaging spectroscopy: Scaling from leaf to canopy

Accurate understanding of the variability in foliar physiological traits across landscapes is critical to improve parameterization and evaluation of terrestrial biosphere models (TBMs) that seek to represent the response of terrestrial ecosystems to a changing climate. Numerous studies suggest imaging spectroscopy can characterize foliar biochemical and morphological traits at the canopy scale, but there is only limited evidence for retrieving canopy photosynthetic capacity (e.g., maximum carboxylation rate, V c,max and maximum electron transport rate, J max ). Moreover, the effect of canopy structure within forest communities on scaling up spectra-trait relationships from leaf to canopy level is not well known. To advance the spectra-trait approach and enable the estimation of key traits using remote sensing, we collected imaging spectroscopy data from an Unoccupied Aerial System (UAS) platform over two forest sites in China (a subtropical forest in Mt. Dinghu and a tropical rainforest in Xishuangbanna). At these sites, we also collected ground measurements of leaf spectra and traits, including biochemical (leaf nitrogen, phosphorus, chlorophyll, and water content), morphological (leaf mass per area, LMA) and physiological (V c,max25 and J max25 ) traits (n=135 tree-crowns from 42 species across two sites). Using a partial least-squares regression (PLSR) approach, we built and tested spectra-trait models with repeated cross-validation. The spectral models developed with leaf spectra were directly transferred to canopy spectra to evaluate the effect of canopy structure. Here we further applied canopy spectral models to map these traits at individual tree-crown scale. The results demonstrate that (1) UAS-based canopy spectra can be used to estimate V c,max (R 2 =0.55, nRMSE=11.79%), Jmax (R 2 =0.54, nRMSE=12.34%), and five additional foliar traits (R 2 =0.38-0.60, nRMSE=10.11-13.56%) at the tree-crown scale with demonstrated generalizability across two sites; (2) canopy structure strongly affects the spectratrait relationships from leaf to canopy level, but the effects vary considerably across foliar traits and cannot be well captured by the 4SAIL canopy radiative transfer model. UAS-based imaging spectroscopy maps large variability in all foliar traits (including physiological traits) with spatially explicit information, reproducing the field-observed inter- and intra-specific variations. These results demonstrate the capability of using UAS-based imaging spectroscopy for characterizing the variability of foliar physiological traits at individual tree-crown scale over forest landscapes and highlight the similar generalizability but different biophysical mechanisms underlying spectra-trait relationships at leaf and canopy levels.

54 ENVIRONMENTAL SCIENCES↗

When does global attention help: a unified empirical study on atomistic graph learning

Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is constantly increasing to enable the modeling of complex physics. While most recent GNNs combine more traditional message passing neural networks (MPNNs) layers to model short-range interactions with more advanced graph transformers (GTs) with global attention mechanisms to model long-range interactions, it is still unclear when global attention mechanisms provide real benefits over well-tuned MPNN layers due to inconsistent implementations, features, or hyperparameter tuning. We introduce the first unified, reproducible benchmarking framework–built on HydraGNN–that enables seamless switching among four controlled model classes: MPNN, MPNN with chemistry/topology encoders, GPS-style hybrids of MPNN with global attention, and fully fused localglobal models with encoders. Using seven diverse open-source datasets for benchmarking across regression and classification tasks, we systematically isolate the contributions of message passing, global attention, and encoder-based feature augmentation. Our study shows that encoder-augmented MPNNs form a robust baseline, while fused localglobal models yield the clearest benefits for properties governed by long-range interaction effects. We further quantify the accuracycompute trade-offs of attention, reporting its overhead in memory. Together, these results establish the first controlled evaluation of global attention in atomistic graph learning and provide a reproducible testbed for future model development.

Equivariant graph neural networks↗

Taxi-Out Time Prediction for Departures at Charlotte Airport Using Machine Learning Techniques

Predicting the taxi-out times of departures accurately is important for improving airport efficiency and takeoff time predictability. In this paper, we attempt to apply machine learning techniques to actual traffic data at Charlotte Douglas International Airport for taxi-out time prediction. To find the key factors affecting aircraft taxi times, surface surveillance data is first analyzed. From this data analysis, several variables, including terminal concourse, spot, runway, departure fix and weight class, are selected for taxi time prediction. Then, various machine learning methods such as linear regression, support vector machines, k-nearest neighbors, random forest, and neural networks model are applied to actual flight data. Different traffic flow and weather conditions at Charlotte airport are also taken into account for more accurate prediction. The taxi-out time prediction results show that linear regression and random forest techniques can provide the most accurate prediction in terms of root-mean-square errors. We also discuss the operational complexity and uncertainties that make it difficult to predict the taxi times accurately.

Safe and efficient surface operations↗

High-Temperature Gas Sensor Materials with Properties Predicted via First-Principles Calculations with Machine Learning Modeling and Experimental Corroboration

Understanding the temperature dependence of functional properties of sensing materials is vital for their applications in combustion environments. The electron-phonon coupling that derives the electronic structure change with temperatures is a key property of interest as it affects other sensing responses. Herein, we first assess the temperature dependence of band gap renormalization in sensing materials by employing Allen-Heine-Cardona (AHC) theory with density functional theory (DFT) simulations corroborated with experimental observation. As the AHC calculations are impractical for high-throughput screening of materials, we employ data-driven Gaussian process regression to predict the parameters employed in the O’Donnell empirical model from a set of physical features. To mitigate the reliability issues arising from the small size of the dataset, we apply a Bayesian technique to improve the generalizability of the data-driven models as well as to quantify the uncertainty associated with theoretical predictions. These models capture well the overall trend of the O’Donnell parameters with respect to a reduced feature set obtained by transforming the available physical features. Quantifying the associated uncertainty helps us understand the reliability of the predictions and, therefore, the variation of bandgap as a function of temperature for other novel materials. The predicted candidates from machine learning models are further validated by experiments and DFT calculations.

bandgap renormalization↗

Why Do Models Overestimate Surface Ozone in the Southeast United States?

Ozone pollution in the Southeast US involves complex chemistry driven by emissions of anthropogenic nitrogen oxide radicals (NO(x) triple bond NO + NO2) and biogenic isoprene. Model estimates of surface ozone concentrations tend to be biased high in the region and this is of concern for designing effective emission control strategies to meet air quality standards. We use detailed chemical observations from the SEAC(exp 4)RS aircraft campaign in August and September 2013, interpreted with the GEOS-Chem chemical transport model at 0.25 deg x 0.3125 deg horizontal resolution, to better understand the factors controlling surface ozone in the Southeast US. We find that the National Emission Inventory (NEI) for NO(x) from the US Environmental Protection Agency (EPA) is too high. This finding is based on SEAC(exp 4)RS observations of NO(x) and its oxidation products, surface network observations of nitrate wet deposition fluxes, and OMI satellite observations of tropospheric NO2 columns. Our results indicate that NEI NO(x) emissions from mobile and industrial sources must be reduced by 30-60%, dependent on the assumption of the contribution by soil NO(x) emissions. Upper-tropospheric NO2 from lightning makes a large contribution to satellite observations of tropospheric NO2 that must be accounted for when using these data to estimate surface NO(x) emissions. We find that only half of isoprene oxidation proceeds by the high-NO(x) pathway to produce ozone; this fraction is only moderately sensitive to changes in NO(x) emissions because isoprene and NO(x) emissions are spatially segregated. GEOS-Chem with reduced NO(x) emissions provides an unbiased simulation of ozone observations from the aircraft and reproduces the observed ozone production efficiency in the boundary layer as derived from a regression of ozone and NO(x) oxidation products. However, the model is still biased high by 6 plus or minus 14 ppb relative to observed surface ozone in the Southeast US. Ozonesondes launched during midday hours show a 7 ppb ozone decrease from 1.5 km to the surface that GEOS-Chem does not capture. This bias may reflect a combination of excessive vertical mixing and net ozone production in the model boundary layer.

Oxidation↗

Comparison of three atmospheric correction models for a vegetated airborne visible/infrared imaging spectrometer (AVIRIS) scene

Current atmospheric correction models applied to imaging spectroscopy data include such methods as residual or scene average, flat field correction, regression method or empirical line algorithm, the continuum interpolated band ratio (CIBR) derivation and the LOWTRAN 7 method. Due to the limitations of using residual and flat field corrections on vegetated scenes, three methods will be compared: regression, CIBR derivation and LOWTRAN 7. Field-measured bright and dark targets taken at the time of the 13 April, 1989 AVIRIS overflight of Jasper Ridge, California were used to formulate the regression method atmospheric correction. Using this corrected scene as 'ground truth', the CIBR derivation and the LOWTRAN 7 method with both input models are compared on the vegetated Jasper Ridge scene. Although representing a qualitative approach, this is a first approximation and shows the need for more quantitative analysis.

Van Den Bosch, J. M.↗

Airborne hyperspectral imaging of nitrogen deficiency on crop traits and yield of maize by machine learning and radiative transfer modeling

Nitrogen is an essential nutrient that directly affects plant photosynthesis, crop yield, and biomass production for bioenergy crops, but excessive application of nitrogen fertilizers can cause environmental degradation. To achieve sustainable nitrogen fertilizer management for precision agriculture, there is an urgent need for nondestructive and high spatial resolution monitoring of crop nitrogen and its allocation to photosynthetic proteins as that changes over time. Here, we used visible to shortwave infrared (400–2400 nm) airborne hyperspectral imaging with high spatial (0.5 m) and spectral (3–5 nm) resolutions to accurately estimate critical crop traits, i.e., nitrogen, chlorophyll, and photosynthetic capacity (CO 2 -saturated photosynthesis rate, V max,27 ), at leaf and canopy scales, and to assess nitrogen deficiency on crop yield. We conducted three airborne campaigns over a maize (Zea mays L.) field during the growing season of 2019. Physically based soil-canopy Radiative Transfer Modeling (RTM) and data-driven approaches i.e. Partial-Least Squares Regression (PLSR) were used to retrieve crop traits from hyperspectral reflectance, with ground truth of leaf nitrogen, chlorophyll, V max,27 , Leaf Area Index (LAI), and harvested grain yield. To improve computational efficiency of RTMs, Random Forest (RF) was used to mimic RTM simulations to generate machine learning surrogate models RTM-RF. The results show that prior knowledge of soil background and leaf angle distribution can significantly reduce the ill-posed RTM retrieval. RTM-RF achieved a high accuracy to predict leaf chlorophyll content (R 2 = 0.73) and LAI (R 2 = 0.75). Meanwhile, PLSR exhibited better accuracy to predict leaf chlorophyll content (R 2 = 0.79), nitrogen concentration (R 2 = 0.83), nitrogen content (R 2 = 0.77), and V max,27 (R 2 = 0.69) but required measured traits for model training. We also found that canopy structure signals can enhance the use of spectral data to predict nitrogen related photosynthetic traits, as combining RTM-RF LAI and PLSR leaf traits well predicted canopy-level traits (leaf traits × LAI) including canopy chlorophyll (R 2 = 0.80), nitrogen (R 2 = 0.85) and V max,27 (R 2 = 0.82). Compared to leaf traits, we further found that canopy-level photosynthetic traits, particularly canopy V max,27 , have higher correlation with maize grain yield. This study highlights the potential for synergistic use of process-based and data-driven approaches of hyperspectral imaging to quantify crop traits that facilitate precision agricultural management to secure food and bioenergy production.

54 ENVIRONMENTAL SCIENCES↗

Machine learning the spectral function of a hole in a quantum antiferromagnet

Understanding charge motion in a background of interacting quantum spins is a fundamental problem in quantum many-body physics. The most extensively studied model for this problem is the so-called t-t'-t''-J model, where the determination of the parameter t' in the context of cuprate superconductors is challenging. Here we present a theoretical study of the spectral functions of a mobile hole in the t-t'-t''-J model using two machine-learning techniques: K-nearest neighbor regression (KNN) and a feed-forward neural network (FFNN). We employ the self-consistent Born approximation to generate a dataset of about 1.3 x 10 5 spectral functions. Here we show that, for the forward problem, both methods allow for the accurate and efficient prediction of spectral functions, allowing, e.g., rapid searches through parameter space. Furthermore, we find that for the inverse problem (inferring Hamiltonian parameters from spectra), the FFNN can, but the KNN cannot, accurately predict the model parameters using merely the density of states. Our results suggest that it may be possible to use deep-learning methods to predict materials parameters from experimentally measured spectral functions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Assessing Clouds Using Satellite Observations Through Three Generations of Global Atmosphere Models

Abstract Clouds are parameterized in climate models using quantities on the model grid‐scale to approximate the cloud cover and impact on radiation. Because of the complexity of processes involved with clouds, these parameterizations are one of the key challenges in climate modeling. Differences in parameterizations of clouds are among the main contributors to the spread in climate sensitivity across models. In this work, the clouds in three generations of an atmosphere model lineage are evaluated against satellite observations. Satellite simulators are used within the model to provide an appropriate comparison with individual satellite products. In some respects, especially the top‐of‐atmosphere cloud radiative effect, the models show generational improvements. The most recent generation, represented by two distinct branches of development, exhibits some regional regressions in the cloud representation; in particular the southern ocean shows a positive bias in cloud cover. The two branches of model development show how choices during model development, both structural and parametric, lead to different cloud climatologies. Several evaluation strategies are used to quantify the spatial errors in terms of the large‐scale circulation and the cloud structure. The Earth mover's distance is proposed as a useful error metric for the passive satellite data products that provide cloud‐top pressure‐optical depth histograms. The cloud errors identified here may contribute to the high climate sensitivity in the Community Earth System Model, version 2 and in the Energy Exascale Earth System Model, version 1.

54 ENVIRONMENTAL SCIENCES↗

Bilinear dynamic mode decomposition for quantum control

Abstract Data-driven methods for establishing quantum optimal control (QOC) using time-dependent control pulses tailored to specific quantum dynamical systems and desired control objectives are critical for many emerging quantum technologies. We develop a data-driven regression procedure, bilinear dynamic mode decomposition (biDMD), that leverages time-series measurements to establish quantum system identification for QOC. The biDMD optimization framework is a physics-informed regression that makes use of the known underlying Hamiltonian structure. Further, the biDMD can be modified to model both fast and slow sampling of control signals, the latter by way of stroboscopic sampling strategies. The biDMD method provides a flexible, interpretable, and adaptive regression framework for real-time, online implementation in quantum systems. Further, the method has strong theoretical connections to Koopman theory, which approximates nonlinear dynamics with linear operators. In comparison with many machine learning paradigms minimal data is needed to construct a biDMD model, and the model is easily updated as new data is collected. We demonstrate the efficacy and performance of the approach on a number of representative quantum systems, showing that it also matches experimental results.

97 MATHEMATICS AND COMPUTING↗

Multi-Model Assessment of the Factors Driving Stratospheric Ozone Evolution Over the 21st Century

The evolution of stratospheric ozone from 1960 to 2100 is examined in simulations from fourteen chemistry-climate models. There is general agreement among the models at the broadest levels, showing column ozone decreasing at all latitudes from 1960 to around 2000, then increasing at all latitudes over the first half of the 21st century, and latitudinal variations in the rate of increase and date of return to historical values. In the second half of the century, ozone is projected to continue increasing, level off or even decrease depending on the latitude, resulting in variable dates of return to historical values at latitudes where column ozone has declined below those levels. Separation into partial column above and below 20 hPa reveals that these latitudinal differences are almost completely due to differences in the lower stratosphere. At all latitudes, upper stratospheric ozone increases throughout the 21st century and returns to 1960 levels before the end of the century, although there is a spread among the models in dates that ozone returns to historical values. Using multiple linear regression, we find decreasing halogens and increasing greenhouse gases contribute almost equally to increases in the upper stratospheric ozone. In the tropical lower stratosphere an increase in tropical upwelling causes a steady decrease in ozone through the 21st century, and total column ozone does not return to 1960 levels in all models. In contrast, lower stratospheric and total column ozone in middle and high latitudes increases during the 21st century and returns to 1960 levels.

Oman, L. D.↗

Prediction of Weather Impacts on Airport Arrival Meter Fix Capacity

This paper introduces a data driven model for predicting airport arrival capacity with a look-ahead time 2-8 hour forecast. The model is suitable for air traffic flow management by explicitly investigating the impact of convective weather on airport arrival meter fix throughput. Estimation of the arrival airport capacity under arrival meter fix flow constraints due to severe weather is an important part of Air Traffic Management (ATM). Airport arrival capacity can be reduced if one or more airport arrival meter fixes are partially or completely blocked by convective weather. When the predicted airport arrival demands exceed the predicted available airport's arrival capacity for a sustained period, Ground Delay Program (GDP) operations will be triggered by ATM system. Serious imbalances between demand and capacity occur most frequently when the airport capacity is severely degraded due to either bad airport terminal surface weather or inclement convective weather around airport arrival fixes. A model that predicts the weather-impacted airport arrival meter fix throughput may help ATM personnel to plan GDP operations more efficiently. This paper identifies the characteristics of air traffic flow across arrival meter fixes at Newark Liberty International Airport (EWR). The proposed approach, based on machine-learning methods, is developed to predict the weather impacted EWR arrival Meter Fix (MF) throughput. Sector forecast coverage is used to envision the weather impact on airport arrival MF flow, and the validation is accomplished by using Convective Weather Avoidance Model (CWAM) 0.5 to 2-hour and Collaborative Convective Forecast Product (CCFP) 4 to 8-hour look-ahead forecast data for the period of April-September in 2014. Furthermore, the regression tree ensemble learning of random forests approach for translating a sector forecast coverage model to an EWR arrival meter fix throughput model is examined. The results suggest that ATM decision makers in charge of MF flow control and GDP planning may benefit from adopting the airport arrival meter capacity prediction models to estimate the inclement weather impacts.

Wang, Yao X.↗

A DATA EFFICIENT SPARSE MODELING FRAMEWORK FOR POWER ESTIMATION IN WATER TREATMENT SENSING OPERATIONS

With increasing freshwater scarcity, advanced process design mechanisms such as Closed-Circuit Reverse Osmosis (CCRO) and Digital/Physical Twin systems are gaining traction in water treatment and reuse operations. While digital and physical twin models enable improved system insight and control, their development is often expensive and computationally intensive, requiring large volumes of synthetic or experimental data to characterize underlying process dynamics. This work introduces a sparse surrogate modeling framework to estimate power consumption from measured flow and pressure variables, along with their nonlinear polynomial and interaction expansions. To ensure model reliability and reduce overfitting, a two-stage pipeline is proposed. First, a dynamic data filtering algorithm is employed to remove uninformative observations and transient operational states. Second, a sparse penalized regression technique is applied to select a minimal set of parsimonious features. The proposed model achieves high sparsity, retaining only 7 out of 34 candidate features (≈79.41% sparsity) while delivering a root mean square error (RMSE) of 0.072 on the test dataset.

Mukherjee, Subrata [ORNL] (ORCID:0000000309930338)↗

Machine learning-based inversion for acoustic impedance with large synthetic training data: Workflow and data characterization

Where wells are sparse or training data are difficult to label with high-quality wireline-derived impedance logs, machine learning (ML)-based inversion of acoustic impedance typically depends on small training data sets, leading to biased prediction. We have advanced a novel workflow that applies large synthetic seismic training data to reduce facies-related bias. Using a geologically realistic model as the truth model, we randomly select sparse seed wells to perform sequential Gaussian simulation (SGS) for impedance models of the same geometry and simulate facies variability. We implement random forest regression on 30 features extracted from the synthetic volume. We observe that more seed wells tend to reduce facies-induced bias by sampling more types of facies, resulting in a better prediction. We then focus on the responses of SGS models to facies changes, the number of seed wells necessary for a useful synthetic model, and how much a synthetic model can help ML-based inversion. Here, we observe that the SGS synthetic training model outperforms well-direct training in general. For modeled clastic shore-zone systems in Miocene Gulf of Mexico, two or more seed wells are necessary for a significant reduction of root-mean-square error and outliners, and improvement of facies imaging. In a field-data test, we apply a similar workflow to quantitatively predict acoustic impedance, which is then converted to a sand-volume map at a high-frequency sequence (10–100 m), revealing detailed facies and sandstone patterns. Such results are valuable in many geologic and engineering applications, such as hydrocarbon and CO 2 reservoir prospecting, reserve estimation, simulation, etc.

3D seismic↗

SRBench++: Principled Benchmarking of Symbolic Regression With Domain-Expert Interpretation

Symbolic regression searches for analytic expressions that accurately describe studied phenomena. The main promise of this approach is that it may return an interpretable model that can be insightful to users, while maintaining high accuracy. The current standard for benchmarking these algorithms is SRBench, which evaluates methods on hundreds of datasets that are a mix of real-world and simulated processes spanning multiple domains. At present, the ability of SRBench to evaluate interpretability is limited to measuring the size of expressions on real-world data, and the exactness of model forms on synthetic data. In practice, model size is only one of many factors used by subject experts to determine how interpretable a model truly is. Furthermore, SRBench does not characterize algorithm performance on specific, challenging sub-tasks of regression such as feature selection and evasion of local minima. In this work, we propose and evaluate an approach to benchmarking SR algorithms that addresses these limitations of SRBench by 1) incorporating expert evaluations of interpretability on a domain-specific task, and 2) evaluating algorithms over distinct properties of data science tasks. We evaluate 12 modern symbolic regression algorithms on these benchmarks and present an in-depth analysis of the results, discuss current challenges of symbolic regression algorithms and highlight possible improvements for the benchmark itself.

97 MATHEMATICS AND COMPUTING↗

Pursuing sources of heterogeneity in modeling clustered population

Abstract Researchers often have to deal with heterogeneous population with mixed regression relationships, increasingly so in the era of data explosion. In such problems, when there are many candidate predictors, it is not only of interest to identify the predictors that are associated with the outcome, but also to distinguish the true sources of heterogeneity , that is, to identify the predictors that have different effects among the clusters and thus are the true contributors to the formation of the clusters. We clarify the concepts of the source of heterogeneity that account for potential scale differences of the clusters and propose a regularized finite mixture effects regression to achieve heterogeneity pursuit and feature selection simultaneously. We develop an efficient algorithm and show that our approach can achieve both estimation and selection consistency. Simulation studies further demonstrate the effectiveness of our method under various practical scenarios. Three applications are presented, namely, an imaging genetics study for linking genetic factors and brain neuroimaging traits in Alzheimer's disease, a public health study for exploring the association between suicide risk among adolescents and their school district characteristics, and a sport analytics study for understanding how the salary levels of baseball players are associated with their performance and contractual status.

Li, Yan↗

Yield estimation of sugarcane based on agrometeorological-spectral models

This work has the objective to assess the performance of a yield estimation model for sugarcane (Succharum officinarum). The model uses orbital gathered spectral data along with yield estimated from an agrometeorological model. The test site includes the sugarcane plantations of the Barra Grande Plant located in Lencois Paulista municipality in Sao Paulo State. Production data of four crop years were analyzed. Yield data observed in the first crop year (1983/84) were regressed against spectral and agrometeorological data of that same year. This provided the model to predict the yield for the following crop year i.e., 1984/85. The model to predict the yield of subsequent years (up to 1987/88) were developed similarly, incorporating all previous years data. The yield estimations obtained from these models explained 69, 54, and 50 percent of the yield variation in the 1984/85, 1985/86, and 1986/87 crop years, respectively. The accuracy of yield estimations based on spectral data only (vegetation index model) and on agrometeorological data only (agrometeorological model) were also investigated.

Rudorff, Bernardo Friedrich Theodor↗

Investigation of Atomic Oxygen Erosion of Polyimide Kapton H Exposed to a Plasma Asher Environment

Experimental results are presented on the erosion characteristics of the polyimide Kapton H, which serves as a blanket material in solar arrays. This polymer has a number of characteristics that make it a suitable choice for both terrestrial and space applications. In this paper attention is focused on the durability of protected Kapton when exposed to atomic oxygen (AO) in a plasma asher. A strip of 0.025-mm thick Kapton film, coated on both sides with SiO2, was studied during a 1306 hour exposure. The erosion, located at defect sites in the protective coating and measured optically, is described in terms of volume loss as a function of AO fluence. Three simple geometric profiles are used to generate a useful array of cavity shapes to model erosion evolution. These models connect the volume erosion rate to the observed lateral expansion of the developing cavities via their diameters, measured adviacent to the upper and lower protective film, and fitted by least-squares regression to simple power law functions of fluence. The rationale for the choice of models is discussed. It was found that lateral growth in cavity size evolves less than linearly with fluence.

Snyder, Aaron↗