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At least 1,477 records · Page 82

Accounting for Training Data Error in Machine Learning Applied to Earth Observations

Remote sensing, or Earth Observation (EO), is increasingly used to understand Earth system dynamics and create continuous and categorical maps of biophysical properties and land cover, especially based on recent advances in machine learning (ML). ML models typically require large, spatially explicit training datasets to make accurate predictions. Training data (TD) are typically generated by digitizing polygons on high spatial-resolution imagery, by collecting in situ data, or by using pre-existing datasets. TD are often assumed to accurately represent the truth, but in practice almost always have error, stemming from (1) sample design, and (2) sample collection errors. The latter is particularly relevant for image-interpreted TD, an increasingly commonly used method due to its practicality and the increasing training sample size requirements of modern ML algorithms. TD errors can cause substantial errors in the maps created using ML algorithms, which may impact map use and interpretation. Despite these potential errors and their real-world consequences for map-based decisions, TD error is often not accounted for or reported in EO research. Here we review the current practices for collecting and handling TD. We identify the sources of TD error, and illustrate their impacts using several case studies representing different EO applications (infrastructure mapping, global surface flux estimates, and agricultural monitoring), and provide guidelines for minimizing and accounting for TD errors. To harmonize terminology, we distinguish TD from three other classes of data that should be used to create and assess ML models: training reference data, used to assess the quality of TD during data generation; validation data, used to iteratively improve models; and map reference data, used only for final accuracy assessment. We focus primarily on TD, but our advice is generally applicable to all four classes, and we ground our review in established best practices for map accuracy assessment literature. EO researchers should start by determining the tolerable levels of map error and appropriate error metrics. Next, TD error should be minimized during sample design by choosing a representative spatio-temporal collection strategy, by using spatially and temporally relevant imagery and ancillary data sources during TD creation, and by selecting a set of legend definitions supported by the data. Furthermore, TD error can be minimized during the collection of individual samples by using consensus-based collection strategies, by directly comparing interpreted training observations against expert-generated training reference data to derive TD error metrics, and by providing image interpreters with thorough application-specific training. We strongly advise that TD error is incorporated in model outputs, either directly in bias and variance estimates or, at a minimum, by documenting the sources and implications of error. TD should be fully documented and made available via an open TD repository, allowing others to replicate and assess its use. To guide researchers in this process, we propose three tiers of TD error accounting standards. Finally, we advise researchers to clearly communicate the magnitude and impacts of TD error on map outputs, with specific consideration given to the likely map audience.

58 GEOSCIENCES↗

A systematic method for selecting molecular descriptors as features when training models for predicting physiochemical properties

Machine learning has proven to be a powerful tool for accelerating biofuel development. Although numerous models are available to predict a range of properties using chemical descriptors, there is a trade-off between interpretability and performance. Neural networks provide predictive models with high accuracy at the expense of some interpretability, while simpler models such as linear regression often lack in accuracy. In addition to model architecture, feature selection is also critical for developing interpretable and accurate predictive models. We present a method for systematically selecting molecular descriptor features and developing interpretable machine learning models without sacrificing accuracy. Our method simplifies the process of selecting features by reducing feature multicollinearity and enables discoveries of new relationships between global properties and molecular descriptors. To demonstrate our approach, we developed models for predicting melting point, boiling point, flash point, yield sooting index, and net heat of combustion with the help of the Tree-based Pipeline Optimization Tool (TPOT). For training, we used publicly available experimental data for up to 8351 molecules. Our models accurately predict various molecular properties for organic molecules (mean absolute percent error (MAPE) ranges from 3.3% to 10.5%) and provide a set of features that are well-correlated to the property. This method enables researchers to explore sets of features that significantly contribute to the prediction of the property, offering new scientific insights. To help accelerate early stage biofuel research and development, we also integrated the data and models into a open-source, interactive web tool.

09 BIOMASS FUELS↗

A Comprehensive Monte Carlo Framework for Jet-Quenching

This article presents the motivation for developing a comprehensive modeling framework in which different models and parameter inputs can be compared and evaluated for a large range of jet-quenching observables measured in relativistic heavy-ion collisions at RHIC and the LHC. Here, the concept of a framework is discussed within the context of recent efforts by the JET Collaboration, the authors of JEWEL, and the JETSCAPE collaborations. The framework ingredients for each of these approaches is presented with a sample of important results from each. The role of advanced statistical tools in comparing models to data is also discussed, along with the need for a more detailed accounting of correlated errors in experimental results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Constructing a spatiotemporally coherent long-term PM2.5 concentration dataset over China during 1980–2019 using a machine learning approach

The lack of long-term observations and satellite retrievals of health-damaging fine particulate matter in China has demanded the estimates of historical PM 2.5 (particulate matter less than 2.5 µm in diameter) concentrations. This study constructs a gridded near-surface PM 2.5 concentration dataset across China covering 1980–2019 using the space-time random forest model with atmospheric visibility observations and other auxiliary data. The modeled daily PM2.5 concentrations are in excellent agreement with ground measurements during 2015–2019, with a coefficient of determination of 0.95 and mean relative error of 12%. Besides the atmospheric visibility which explains 30% of total importance of variables in the model, both emissions and meteorological conditions are also essential factors affecting PM2.5 predictions. From 1980 to 2014, the model-predicted PM2.5 concentrations increased constantly with the maximum growth rate of 5–10 µg/m3/decade over eastern China. Due to the clean air actions, PM 2.5 concentrations have decreased effectively at a rate over 50 µg/m 3 /decade in the North China Plain and 20–50 µg/m 3 /decade over eastern China during 2014–2019. The newly generated dataset of 1-degree gridded PM 2.5 concentrations for the past 40 years across China provides a useful means for investigating interannual and decadal environmental and climate impacts related to aerosols.

54 ENVIRONMENTAL SCIENCES↗

Understanding Dynamics and Thermodynamics of ENSO and Its Complexity Simulated by E3SM and Other Climate Models

Despite the seeming success of most state-of-the-art climate models in simulating the El Niño-Southern Oscillation (ENSO), there is strong evidence that models achieve realistic levels of ENSO activity do so often for wrong reasons. This is owing to an often occurred near cancelation of large errors in terms of contributions to ENSO growth rate from coupled dynamic and thermodynamic feedback processes. Climate models remain deficient in simulating the observed ENSO’s spatial and temporal complexity that involves interplays of coupled dynamic and thermodynamic feedbacks, interactions across multiple scales, nonlinear processes in the tropical atmosphere and ocean system, biases in mean sate and physical processes, and influences external to equatorial Pacific coupled ENSO dynamics. Our proposed research aims at advancing predictive and process-level understandings of ENSO simulated in E3SM and other climate models under current and future climate conditions with two main objectives: (i) better understanding the aforementioned broad range interactive processes and sources that control fundamental properties of ENSO in E3SM and CIMP6 outputs as well as in observational (reanalysis) data sets, using a hierarchical of coupled dynamical frameworks consisting of theoretical analysis, intermediate complexity modeling, and coupled dynamic diagnostics; (ii) to use this understanding to explore pathways towards improving E3SM’s capability of simulating ENSO and its complexity. More specifically, we will focus on four main thrusts of research: (1) ENSO’s dynamic and thermodynamic feedbacks; (2) the across-scale interactions of ENSO with annual cycle and MJO/WWB/TIW (Madden Julian Oscillation/Westerly Wind Burst/Tropical Instability Wave) activity; (3) key nonlinear processes of ENSO involving atmospheric convective thresholds, nonlinear ocean dynamic heating, and thermocline outcropping; and (4) the impacts of climate mean-state biases/changes and perturbed physical processes on simulated ENSO and its complexity.

54 ENVIRONMENTAL SCIENCES↗

A Flow Rate Dependent 1D Model for Thermally Stratified Hot-Water Energy Storage

Stratified tank models are used to simulate thermal storage in applications such as residential or commercial hot-water storage tanks, chilled-water storage tanks, and solar thermal systems. The energy efficiency of these applications relates to the system components and the level of stratification maintained during various flow events in the tank. One-dimensional (1D) models are used in building energy simulations because of the short computation time but often do not include flow-rate dependent mixing. The accuracy of 1D models for plug flow, plug flow with axial conduction, and two convection eddy-diffusivity models were compared with experimental data sets for discharging a 50-gal residential tank and recharging the tank with hot water from an external hot-water source. A minimum and maximum relationship for the eddy diffusivity factor were found at Re <2100 and >10,000 for recirculation of hot water to the top of the tank and vertical tubes inletting cold water at the bottom. The root mean square error decreased from >4 °C to near 2 °C when considering flow-based mixing models during heating, while the exponential decay of the eddy diffusion results in a root mean square error reduction of 1 °C for cone-shaped diffusers that begin to relaminarize flow at the inlet.

1D flow model↗

Replicating Machine Learning Experiments in Materials Science

Transparency and reproducibility are important aspects of validation for Machine Learning (ML) models that are not fully understood and applies independently of the application domain.We offer a case study of reproducibility that highlights the challenges encountered when attempting to reproduce analyzes obtained with Machine Learning methods in materials informatics. Our study explores prediction results obtained with ML models and issues in training data serving as input. We discuss challenges related to theory-driven and numerical errors in training data, lack of reproducibility across platforms and versions, and effects of randomness when varying hyperparameters. In addition to model accuracy, a main metric of interest in the ML community, our results show that model sensitivity may be equally important for applying ML in domain applications such a materials science.

97 MATHEMATICS AND COMPUTING↗

Application of an equation‐oriented framework to formulate and estimate parameters of chemical looping reaction models

Abstract Accurate, predictive reaction models are critical for the design and optimization of chemical looping combustion (CLC) reactors. The formulation and estimation of kinetic parameters for these reaction models using a first‐principles equation‐oriented (EO) approach is particularly beneficial as large amounts of experimental data spanning process‐relevant conditions can be used to estimate parameters in a computationally tractable way. This work demonstrates the application of a novel EO framework to develop reduction reaction kinetic models of an iron‐based CLC oxygen carrier (OC). An optimization problem is formulated to estimate kinetic parameters that provide the best fit to the experimental data. The model predicts the state of the OC with mean square error values of 2.5%–4.4% across the full range of validation data, including multiple reduction cycles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Virtual refrigerant charge sensing algorithm for residential CO₂ heat pumps

Natural refrigerants are increasingly adopted in next-generation heat pump systems, among which CO₂ heat pumps have attracted significant attention. However, due to their high operating pressures, the leakage risk is higher, resulting in undercharge conditions and degraded heat pump performance. Thus, developing an accurate refrigerant charge level detection technique is necessary to guarantee safe and efficient operation. Although virtual refrigerant charge (VRC) level calculation algorithms for CO₂ heat pumps exist, they typically rely on empirically selected features without a systematic selection framework, leading to multicollinearity and potential overfitting, which limit their prediction accuracy and generalizability. To address these issues, this study proposes a VRC algorithm framework with a systematic feature selection method that identifies physically meaningful and statistically significant features, and is applied using a residential CO₂ heat pump as a case study. The method is extended from previous work on conventional refrigerants to account for charge behavior in CO₂ gas coolers. The selected features include gas cooler outlet density, evaporator pressure, and superheat temperature. The results demonstrate that the proposed feature selection method significantly improves prediction accuracy compared to existing VRC approaches. A relatively small training dataset (∼30 samples) is sufficient for feature identification and model development. The developed algorithm achieves less than 3% prediction error under both undercharge and overcharge conditions, representing reductions of 46.7% and 35.3% compared to two recent reference VRC algorithms for transcritical CO₂ heat pumps reported in the literature. The proposed algorithm and feature selection method enhance leakage detection capability, facilitate the deployment of CO₂ heat pump systems, and contribute to reduced energy waste and maintenance costs.

Guo, Fangzhou [Lawrence Berkeley National Laborato↗

Bedrock architecture, soil texture, and hyporheic zone characterization combining electrical resistivity and induced polarization imaging

The shallow (<15 m depth) subsurface environment of a short reach along a bedrock stream was investigated with electrical resistivity and induced polarization (IP) to map details of bedrock and soil sediments. The bedrock is mostly comprised of limestone, and is generally resistive compared to the overlying soil. The soil-bedrock interface was determined through a trial and error approach using a sharp boundary feature in the inversion model. The inferred bedrock surface determined from the inversions exhibited undulating patterns with troughs and ridges. A near continuous trough ran alongside the stream within the floodplain, and is suggestive of a paleochannel among other interpretations of this feature. The structure of the electrical resistivity above the bedrock showed small-scale elongated features. The chargeability from the IP method showed larger scale features. High values of chargeability were associated with the sediments in the floodplain, and low values were associated with bedrock, stream, and soil on the elevated banks above the stream. If the chargeability is associated with membrane polarization characteristic of clayey soils, then IP seems to highlight the mere existence of clay, while the resistivity may be more discernable of the relative proportion of clay. Vegetation differences may also explain the chargeability distribution, where parts of the survey with high chargeability had dense pine with no understory making the soils more organically rich.

54 ENVIRONMENTAL SCIENCES↗

Causes of Missing Snowmelt Following Drought

Abstract Water management in snowy mountainous regions hinges on forecasting snowmelt runoff. However, droughts are altering snowpack‐runoff relationships with ongoing debate about the driving mechanisms. For example, in 2021 in California, less than half of predicted streamflow arrived. Mechanisms proposed for this “missing” streamflow included changes in evapotranspiration ( ET ), rainfall, and subsurface moisture conditions. Here, we demonstrate that ET in drought years generates dry subsurface conditions that reduce runoff in subsequent years. A model including this legacy of depleted moisture storage reduced median error in 2021 forecasts from 60% to 20% at 15 minimally disturbed basins and from 18% to 2% at 6 water supply basins in the Sierra Nevada (basins range in area from 5 to 23,051 km 2 and mean annual precipitation from 814 to 1,549 mm). Our findings indicate that the relationship between snowpack and runoff will evolve as plant ecosystems respond to climate change and alter subsurface water storage dynamics.

Lapides, Dana A.↗

Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry

Due to intense interest in the potential applications of quantum computing, it is critical to understand the basis for potential exponential quantum advantage in quantum chemistry. Here we gather the evidence for this case in the most common task in quantum chemistry, namely, ground-state energy estimation, for generic chemical problems where heuristic quantum state preparation might be assumed to be efficient. The availability of exponential quantum advantage then centers on whether features of the physical problem that enable efficient heuristic quantum state preparation also enable efficient solution by classical heuristics. Through numerical studies of quantum state preparation and empirical complexity analysis (including the error scaling) of classical heuristics, in both ab initio and model Hamiltonian settings, we conclude that evidence for such an exponential advantage across chemical space has yet to be found. While quantum computers may still prove useful for ground-state quantum chemistry through polynomial speedups, it may be prudent to assume exponential speedups are not generically available for this problem.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Revealing EDL-driven reduction mechanisms in binary, ternary, and quaternary fluorinated electrolytes via an integrated MD–DFT–ML framework

Accurately predicting solid electrolyte interphase (SEI) formation requires explicitly resolving the electric double layer (EDL) structure, which deviates significantly from that of the bulk electrolyte. Although an established molecular dynamics (MD) and Density Functional Theory (DFT) framework can model SEI formation by evaluating reduction reactions of local clusters in the EDL, it suffers from a combinatorial computational bottleneck. To overcome this limitation, we introduce a machine-learning-accelerated simulation workflow (MD–DFT–ML), integrating a gradient-boosted regression model trained on EDL composition data to efficiently predict reduction potentials. We apply this framework to seven fluorinated electrolytes comprising fluorinated anions, a fluorinated ester solvent, two types of diluent (ion-solvating ester vs. non-solvating ether), and an FEC additive. The analysis shows that the EDL selectively accumulates cation-binding species; consequently, the non–cation-binding ether diluent rarely enters the EDL and makes minimal contributions to SEI formation. DFT calculations on statistically representative EDL clusters provide reduction potentials and fluorine-release pathways, while the ML model, which substantially reduces the DFT workload, predicts cluster reduction energies with a mean absolute error of 0.1 eV. The combined MD–DFT–ML approach also quantifies contributions from different sources to LiF formation in the SEI. This methodology establishes a generalizable route for multiscale modeling electrolyte and interphase design for next-generation electrochemical energy-storage systems.

DFT-MD-ML workflow↗

Sources of error and methods to improve accuracy in interface state density analysis using quasi-static capacitance–voltage measurements in wide bandgap semiconductors

Characterizing interface trap states in commercial wide bandgap devices using frequency-based measurements requires unconventionally high probing frequencies to account for both fast and slow traps associated with wide bandgap materials. The C - ψs technique has been suggested as a viable quasi-static method for determining the interface trap state densities in wide bandgap systems, but the results are shown to be susceptible to errors in the analysis procedure. Here this work explores the primary sources of errors present in the C - ψs technique using an analytical model that describes the apparent response for wide bandgap MOS capacitor devices. Measurement noise is shown to greatly impact the linear fitting routine of the 1/C$^{*2}_s$ vs Ψ s plot to calibrate the additive constant in the surface potential/gate voltage relationship, and an inexact knowledge of the oxide capacitance is also shown to impede interface trap state analysis near the band edge. In addition, a slight nonlinearity that is typically present throughout the 1/C$^{*2}_s$ vs Ψ s plot hinders the accurate estimation of interface trap densities, which is demonstrated for a fabricated n-SiC MOS capacitor device. Methods are suggested to improve quasi-static analysis, including a novel method to determine an approximate integration constant without relying on a linear fitting routine.

42 ENGINEERING↗

Automatic Generation of Event Trees and Fault Trees: A Model-Based Approach

In the past few decades, the increasing complexity of modern engineering systems has been driven by the integration of a large number of components whose operations may involve many disciplines (e.g., thermal hydraulics, plant operations, cybersecurity). Most computational tools used by industry and regulators for system safety and reliability assessments are still based on the traditional fault tree (FT) and event tree (ET) approach, which may not be able to capture complex interactions among system constituents. The use of simulation tools has widely increased in the past few decades to improve the fidelity of the reliability and safety analyses. However, the direct use of simulation tools as part of dynamic probabilistic risk assessment (DPRA) methods is not getting traction since (1) modeling the whole system under consideration with DPRA methods may be computationally expensive and unnecessary, and (2) the manual integration of DPRA models into existing state-of-practice probabilistic risk assessment models (i.e., based on FTs and ETs) can be time consuming and prone to errors. Here, in this paper we propose a procedure to overcome this limitation by presenting several algorithms designed to automatically construct subsystem ETs and FTs from DPRA methods for integration into an existing ET/FT system model.

97 MATHEMATICS AND COMPUTING↗

A cosine-based correlation information entropy approach for building automatic fault detection baseline construction

Building automatic fault detection and diagnosis (AFDD) technologies have shown great potential for energy savings. To enable AFDD, a baseline depicting the normal operation mode is needed to detect whether the building operation deviates from normality. Existing research using physics-based knowledge and models for AFDD has mainly taken a trial-and-error approach to determine if a given baseline is sufficient via empirical experiments. A mechanism to support decisions such as how many samples and what samples should be included in the baseline is currently lacking. In this study, a data-driven method for AFDD baseline construction based on information entropy is developed. The entropy is derived based on cosine similarity among typical building automation system measurements in conjunction with outdoor weather information. The performance of the proposed method is evaluated using real building data. Evaluation results indicate that the fault detection strategy adopting the proposed method has similar or better accuracy in detecting faults compared to the same fault detection strategy using the baseline construction method from the literature. Additionally, the use of entropy enables the proposed method to automatically construct and assess the baseline consisting of information-rich samples.

42 ENGINEERING↗

Coexistent Quantum Channel Characterization Using Spectrally Resolved Bayesian Quantum Process Tomography

The coexistence of quantum and classical signals over the same optical fiber with minimal degradation of the transmitted quantum information is critical for operating large-scale quantum networks over the existing communications infrastructure. In this work, we systematically characterize the quantum channel that results from simultaneously distributing approximate single-photon polarization-encoded qubits and classical light of varying intensities through fiber-optic channels of up to 15 km. Using spectrally resolved quantum process tomography with a Bayesian reconstruction method that we develop, we estimate the full quantum channel from experimental photon counting data, both with and without classical background. Furthermore, although we find the exact channel description to be a weak function of the pump polarization, we nevertheless show that the coexistent fiber-based quantum channel has high process fidelity with an ideal depolarizing channel when the noise is dominated by Raman scattering. These results provide a basis for the future development of quantum repeater designs and quantum error-correcting codes for real-world channels and inform models used in the analysis and simulation of quantum networks.

97 MATHEMATICS AND COMPUTING↗

Analysis of DESI × DES using the Lagrangian effective theory of LSS

In this work we use Lagrangian perturbation theory to analyze the harmonic space galaxy clustering signal of the Bright Galaxy Survey (BGS) and luminous red galaxies (LRGs) targeted by the dark energy spectroscopic instrument (DESI), combined with the galaxy-galaxy lensing signal measured around these galaxies using Dark Energy Survey Year 3 source galaxies. The BGS and LRG galaxies are extremely well characterized by DESI spectroscopy and, as a result, lens galaxy redshift uncertainty and photometric systematics contribute negligibly to the error budget of our “2 × 2-point” analysis. On the modeling side, this work represents the first application of the SPINOSAURUS code, implementing an effective field theory model for galaxy intrinsic alignments, and we additionally introduce a new scheme ( MAIAR ) for marginalizing over the large uncertainties in the redshift evolution of the intrinsic alignment signal. Furthermore, this is the first application of a hybrid effective field theory model for galaxy bias based on the A emulus 𝜈 simulations. Our main result is a measurement of the amplitude of the lensing signal, 𝑆 8 = 𝜎 8 ⁢(Ω 𝑚 /0.3) 0.5 = 0.85⁢0$^{+0.042}_{−0.050}$, consistent with values of this parameter derived from the primary cosmic microwave background. This constraint is artificially improved by a factor of 51% if we assume a more standard, but restrictive parametrization for the redshift evolution and sample dependence of the intrinsic alignment signal, and 63% if we additionally assume the nonlinear alignment model. Furthermore, we show that when fixing the cosmological model to the best-fit values from Planck PR4 there is > 5⁢𝜎 evidence for a deviation of the evolution of the intrinsic alignment signal from the functional form that is usually assumed in cosmic shear and galaxy-galaxy lensing studies.

79 ASTRONOMY AND ASTROPHYSICS↗