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At least 1,459 records · Page 81

Evidential Deep Learning: Enhancing Predictive Uncertainty Estimation for Earth System Science Applications

Abstract Robust quantification of predictive uncertainty is a critical addition needed for machine learning applied to weather and climate problems to improve the understanding of what is driving prediction sensitivity. Ensembles of machine learning models provide predictive uncertainty estimates in a conceptually simple way but require multiple models for training and prediction, increasing computational cost and latency. Parametric deep learning can estimate uncertainty with one model by predicting the parameters of a probability distribution but does not account for epistemic uncertainty. Evidential deep learning, a technique that extends parametric deep learning to higher-order distributions, can account for both aleatoric and epistemic uncertainties with one model. This study compares the uncertainty derived from evidential neural networks to that obtained from ensembles. Through applications of the classification of winter precipitation type and regression of surface-layer fluxes, we show evidential deep learning models attaining predictive accuracy rivaling standard methods while robustly quantifying both sources of uncertainty. We evaluate the uncertainty in terms of how well the predictions are calibrated and how well the uncertainty correlates with prediction error. Analyses of uncertainty in the context of the inputs reveal sensitivities to underlying meteorological processes, facilitating interpretation of the models. The conceptual simplicity, interpretability, and computational efficiency of evidential neural networks make them highly extensible, offering a promising approach for reliable and practical uncertainty quantification in Earth system science modeling. To encourage broader adoption of evidential deep learning, we have developed a new Python package, Machine Integration and Learning for Earth Systems (MILES) group Generalized Uncertainty for Earth System Science (GUESS) (MILES-GUESS) ( https://github.com/ai2es/miles-guess ), that enables users to train and evaluate both evidential and ensemble deep learning. Significance Statement This study demonstrates a new technique, evidential deep learning, for robust and computationally efficient uncertainty quantification in modeling the Earth system. The method integrates probabilistic principles into deep neural networks, enabling the estimation of both aleatoric uncertainty from noisy data and epistemic uncertainty from model limitations using a single model. Our analyses reveal how decomposing these uncertainties provides valuable insights into reliability, accuracy, and model shortcomings. We show that the approach can rival standard methods in classification and regression tasks within atmospheric science while offering practical advantages such as computational efficiency. With further advances, evidential networks have the potential to enhance risk assessment and decision-making across meteorology by improving uncertainty quantification, a longstanding challenge. This work establishes a strong foundation and motivation for the broader adoption of evidential learning, where properly quantifying uncertainties is critical yet lacking.

Schreck, John S.↗

Assessment of the Pan-Arctic Accelerated Rate of Sea Ice Decline in CMIP6 Historical Simulations

Abstract Arctic sea ice loss in response to a warming climate is assessed in 42 models participating in phase 6 of the Coupled Model Intercomparison Project (CMIP6). Sea ice observations show a significant acceleration in the rate of decline commencing near the turn of the twenty-first century. It is our assertion that state-of-the-art climate models should qualitatively reflect this accelerated trend within the limitations of internal variability and observational uncertainty. Our analysis shows that individual CMIP6 simulations of sea ice depict a wide range of model spread on biases and anomaly trends both across models and among their ensemble members. While the CMIP6 multimodel mean captures the observed sea ice area (SIA) decline relatively well, an individual model’s ability to represent the acceleration in sea ice decline remains a challenge. Seventeen (40%) out of 42 CMIP6 models and 37 (13%) out of the total 286 ensemble members reasonably capture the observed trends and acceleration in SIA decline. In addition, a larger ensemble size appears to increase the odds for a model to include at least one ensemble member skillfully representing the accelerated SIA trends. Simulations of sea ice volume (SIV) show much larger spread and uncertainty than SIA; however, due to limited availability of sea ice thickness data, these are not as well constrained by observations. Finally, we find that models with more ocean heat transport simulate larger sea ice declines, which suggests an emergent constraint in CMIP6 ensembles. This relationship points to the need for better understanding and modeling of ice–ocean interactions, especially with respect to frazil ice growth.

54 ENVIRONMENTAL SCIENCES↗

Low loss fiber-coupled volumetric interconnects fabricated via direct laser writing

Photonic integrated circuits (PICs) are vital for high-speed data transmission. However, optical routing is limited in PICs composed of only one or a few stacked planes. Further, coupling losses must be low in deployed systems. Previously, we developed the subsurface controllable refractive index via beam exposure (SCRIBE) technique to write accurate 3D gradient refractive index (GRIN) profiles within a mesoporous silica scaffold. Here, we apply SCRIBE to fabricate low loss, broadband, polarization insensitive, fiber-coupled, single-mode volumetric interconnects that include waveguides traversing arbitrary 3D paths. By seamlessly integrating mode-matching subsurface lenses and GRIN waveguide tapers, calibrating for positional writing errors, implementing multipass exposure, automating alignment, and switching to antireflection coated fibers, we reduced the insertion loss for a fiber-PIC-fiber interconnect from 50 to 2.14 dB, or 1.47 dB, excluding the fiber array’s loss. Further, we establish an upper bound of 0.45 dB loss per coupler. We report quality factors of 27,000 and 77,000 and bending losses of 6 and 3 dB/cm for 15 and 30 µm radii microrings, respectively. We also demonstrate Bézier escalators, polarization-rotating and polarization-splitting interconnects, and a seven-channel 25 µm pitch volumetric interconnect. The SCRIBE platform presents a clear path toward realizing 3D PICs with unique functionality.

Optics↗

Evaluating kratom alkaloids using PHASE

Kratom is a botanical substance that is marketed and promoted in the US for pharmaceutical opioid indications despite having no US Food and Drug Administration approved uses. Kratom contains over forty alkaloids including two partial agonists at the mu opioid receptor, mitragynine and 7-hydroxymitragynine, that have been subjected to the FDA’s scientific and medical evaluation. However, pharmacological and toxicological data for the remaining alkaloids are limited. Therefore, we applied the Public Health Assessment via Structural Evaluation (PHASE) protocol to generate in silico binding profiles for 25 kratom alkaloids to facilitate the risk evaluation of kratom. PHASE demonstrates that kratom alkaloids share structural features with controlled opioids, indicates that several alkaloids bind to the opioid, adrenergic, and serotonin receptors, and suggests that mitragynine and 7-hydroxymitragynine are the strongest binders at the mu opioid receptor. Subsequently, the in silico binding profiles of a subset of the alkaloids were experimentally verified at the opioid, adrenergic, and serotonin receptors using radioligand binding assays. The verified binding profiles demonstrate the ability of PHASE to identify potential safety signals and provide a tool for prioritizing experimental evaluation of high-risk compounds.

60 APPLIED LIFE SCIENCES↗

Onboard/Origin-Destination Survey - Phoenix - 2007

In 2007, the Valley Metro Regional Public Transportation Authority, with consultant support, conducted an origin and destination survey of Valley Metro riders. The self-administered surveys were conducted among riders of fixed-route bus service: Local, Circulator, Limited, Rural, Express, and RAPID bus. Data collection was performed from October 8 through December 18, 2007. The objectives of the survey were to examine the demographics and travel behavior characteristics of Valley Metro riders. The survey data used for this analysis were appropriately weighted and expanded to represent the unlinked trips made by Valley Metro riders.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Survey of Available Information on U.S. Manufacturing Wastewater and Energy Requirements for Reuse

This report seeks to inform an improved understanding of the energy tradeoff associated with manufacturing water reuse in the United States, in part by developing an analytical framework for understanding when this tradeoff for reuse is beneficial. In order to apply this approach, existing literature and publicly available information on typical contaminants in industrial effluent and available treatment technologies are reviewed and summarized. An existing case study is then discussed in light of how the analytical framework could be applied if sufficient data were available. We conclude that the shortcomings of the available data severely restrict our ability to apply this framework. These limitations are highlighted with the intent of providing the broader research community information on where data gaps need to be filled.

54 ENVIRONMENTAL SCIENCES↗

Combinatorial Evaluation of Physical Feature Engineering, Classical Machine Learning, and Deep Learning Models for Synchrophasor Data at Scale

A major objective of the project was to train and evaluate the effectiveness of multiple event and anomaly detection, identification and classification deep temporal learning models for processing of real-time phasor measurement unit (PMU) data streams. A vast dataset, consisting of two years of phasor measurements from all three U.S. Interconnections, was curated and released by the Department of Energy (DOE) through Pacific Northwest National Laboratory (PNNL). The dataset also included an event log that provided event times and types (e.g. generator trips, line trips, planned service events, transformer operations, etc.). Our analysis of this dataset addressed six (6) of the eleven (11) research priorities identified in Funding Opportunity Announcement (FOA) DE-FOA-0001861 “Big Data Analysis of Synchrophasor Data” (FOA 1861). Rather than being limited to pre-determined specific algorithms, this project relied on the uniquely structured, highly performant underlying time series database capabilities of the PredictiveGrid platform to assess the vast dataset utilizing a wide variety of algorithms.

24 POWER TRANSMISSION AND DISTRIBUTION↗

ML-based Dimension Reduction Strategies

Deep learning (DL)--based surrogate models have achieved success in various applications in carbon capture and storage (CCS). However, the model training on high-dimensional spaces is computationally expensive and impractical for large-scale and complex geological models, because the models usually contain hundreds of thousands to millions of grid cells, each with a set of parameters. Furthermore, the high cost of generating training data with sufficient variation is another limitation of model training on high-dimensional spaces, which may result in overfitting and reduce the model efficiency and prediction performance. We proposed the workflow incorporating dimension reduction methods and deep learning models, which aim to extract the latent variables of input parameters and output state variables, and then build the mapping function at the latent spaces. The proposed workflow can significantly reduce the computational complexity in solving both forward and inverse problems compared to models trained on high-dimensional spaces. Dimensionality reduction models showed great potential in workflows for fast reservoir simulation, history matching, prior model generation, visualization, and more, ultimately enhancing DL model performance in related SMART Work Packages.

Hosseini, Seyyed↗

Understanding and modeling current and future coastal wetland methane dynamics (Final Report)

The coastal terrestrial-aquatic interface (TAI) is a highly dynamic component of the Earth system that plays a critical role in biogeochemical cycling. Due to its dynamic nature, the processes that regulate decomposition and methane (CH 4 ) emissions are of greater significance at the TAI than in upland systems. Despite this, we have limited mechanistic understanding of how climate stressors interact to regulate the electron acceptors and donors that determine decomposition pathways within TAIs, including the generation of hot spots and hot moments. Accurately modeling these processes is critical for incorporating the coastal TAI into Earth systems models, such as DOE’s E3SM. With previous DOE support, we adapted an aerobic terrestrial representation of decomposition using PFLOTRAN, a reactive flow and transport model, and added anerobic decomposition pathways, salinity, and oxygen (O 2 ) that fluctuates independently of water table level. However, because this model (PFLOTRAN TAI ) is based on decomposition rates and organic matter carbon to nitrogen ratios from terrestrial systems, its performance in TAI systems is currently limited by the lack of empirical data to properly parameterize variables. In addition, while PFLOTRAN TAI can simulate movement of O 2 into sediments, it is not currently capable of tracking the movement of CH 4 gas through plant tissues due to both current model structure and lack of available data. Our overall objective of the project was the increase our mechanistic understanding of CH 4 dynamics in response to environmental change, such that we can improve the representation of these dynamics in PFLOTRAN. We installed automated flux chambers in a new field-scale active soil warming experiment and set up marsh organs (mesocosms) to test effects of warming, flooding, and salinity. This resulted in a new dataset consisting of chamber-level CH 4 flux measurements across multiple sites, ecological conditions, and timeframes, as well as corresponding measurements on porewater chemistry, soil carbon quality, plant biomass, and redox reaction rates. Using these data, we improved PFLOTRAN TAI to more accurately model CH 4 dynamics and successfully tested our hypotheses. This grant contributed to the professional development of 3 postdocs, 4 undergraduate interns, 4 teacher interns, 17 technicians, and 15 participatory scientists. The automated chamber technology designed for this grant has also been shared with multiple new projects.

54 ENVIRONMENTAL SCIENCES↗

Basic Research Needs for Inverse Methods for Complex Systems under Uncertainty [Brochure]

The four priority research directions outlined in this brochure represent a cohesive vision for advancing the science of inverse problems for complex systems under uncertainty. Together, they address the critical challenges of: discovering, exploiting, and preserving physical and problem structure; overcoming model limitations; integrating disparate, multimodal, and/or dynamic data; and tailoring the solution of inverse problems to downstream tasks. While each PRD focuses on a distinct aspect of inverse-problem research, their interconnected nature highlights the importance of a holistic approach that leverages progress across all areas to achieve transformative solutions. This agenda calls for research across mathematics, statistics, and computer science disciplines, which are guided and complemented by rapid advances in artificial intelligence, high-performance computing, and experimental facilities, to unlock new capabilities, maximize scientific impact, and meet the growing demands of inverse problems that arise across applications that are critical to DOE's mission.

97 MATHEMATICS AND COMPUTING↗

Estimating IDP Origins Using ACLED Political Violence Events: Validation with Lebanon IDP Flow Data

A key input in modeling population distribution and flows following conflict events is the inclusion of Internally Displaced Person (IDP) flows between administrative units within a country. These flows are critical for capturing population movement and redistribution driven by current events, particularly conflict. In some cases, IDP destination data are available while origin data is incomplete or unavailable. This creates a gap in understanding where displacement is occurring, limiting the ability to model population redistribution accurately. Without origin data, it is not possible to reallocate population flows or accurately represent where displacement is occurring within the country. This report evaluates whether Armed Conflict Location Event Data (ACLED) political violence event data can be used to estimate IDP origin distributions when direct origin data are unavailable. The approach is validated using historical IDP flow data from Lebanon, where both origins and destinations are observed. Results show that ACLED event distributions strongly correspond to observed IDP-origin patterns, particularly when using cumulative 60-day event windows. The method is most reliable for identifying major origin districts and approximating proportional origin shares. However, it is not intended to reconstruct exact individual displacement flows, but rather to provide a probabilistic spatial allocation of displacement origins.

99 GENERAL AND MISCELLANEOUS↗

Advanced Mooring Lines for Marine Energy Workshop – Summary Report

This report summarizes the outcomes of the virtual Advanced Mooring Lines for Marine Energy Workshop. The workshop convened experts from industry, academia, and national laboratories to identify key challenges associated with the deployment of synthetic mooring lines for marine energy applications. Discussions focused on four technical areas—materials, failure and degradation, testing, and modeling. Despite the significant promise of leveraging synthetic mooring systems for marine energy applications, discussion highlighted broader research and development needed to address the lack of validated long-term performance data, insufficient structural health monitoring frameworks, limited large-scale testing capabilities, and gaps in predictive modeling. Overall, the workshop emphasized the importance of coordinated research and development efforts to advance reliable, durable, and cost-effective synthetic mooring solutions for marine energy applications.

16 TIDAL AND WAVE POWER↗

Multi-track reconstruction algorithm in the Mu2e experiment

The Mu2e experiment, under construction at Fermilab, will search for the neutrino-less coherent $\mu^-N\rightarrow e^-N$ conversion in the field of a $^{27}$Al nucleus. Such a process violates lepton flavor conservation. About $60\%$ of muons stopped by an $^{27}$Al nucleus will undergo nuclear capture, while about $40\%$ will decay in orbit. To quantify the conversion probability, we define $R_{\mu e}$, which is given by the ratio between the $\mu^-\rightarrow e^-$ conversion rate and the nuclear capture rate [1]: \begin{equation} R_{\mu e}= \frac{\Gamma\left(\mu^- + N\left(Z,A\right)\rightarrow e^- + N\left(Z,A\right)\right)}{\Gamma\left(\mu^- + N\left(Z,A\right)\rightarrow \nu^-_\mu + N\left(Z-1,A\right)\right)}\,. \end{equation} The upper limit on $R_{\mu e}$ is $7\cdot 10^{-13}$ at $90\%$ CL, set by the SINDRUM II experiment~\cite{SINDRUM II:limit}. The goal of the Mu2e experiment is to reach a sensitivity on $R_{\mu e}$ of $8\cdot 10^{-17}$ at $90\%$ CL. This represents a four-order of magnitude improvement over the current experimental limit. Mu2e will take its first data in 2027. The signature for the muon conversion is a monochromatic electron of $104.97$~\si{\mega\eV}/c, an energy slightly below the muon rest mass. While the main experiment goal is to reconstruct the conversion electron, i.e., an event with a single track, there are motivations to develop an efficient tracking algorithm for reconstructing more simultaneous tracks. This could better constrain the background generated by $p\bar{p}$-annihilation in the Al target and to search for other Beyond the Standard Model processes. In this paper, we present an algorithm designed to reconstruct multi-particle events.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Leveraging Optimal Sparse Sensor Placement to Aggregate a Network of Digital Twins for Nuclear Subsystems

Nuclear power plants (NPPs) require continuous monitoring of various systems, structures, and components to ensure safe and efficient operations. The critical safety testing of new fuel compositions and the analysis of the effects of power transients on core temperatures can be achieved through modeling and simulations. They capture the dynamics of the physical phenomenon associated with failure modes and facilitate the creation of digital twins (DTs). Accurate reconstruction of fields of interest (e.g., temperature, pressure, velocity) from sensor measurements is crucial to establish a two-way communication between physical experiments and models. Sensor placement is highly constrained in most nuclear subsystems due to challenging operating conditions and inherent spatial limitations. This study develops optimized data-driven sensor placements for full-field reconstruction within reactor and steam generator subsystems of NPPs. Optimized constrained sensors reconstruct field of interest within a tri-structural isotropic (TRISO) fuel irradiation experiment, a lumped parameter model of a nuclear fuel test rod and a steam generator. The optimization procedure leverages reduced-order models of flow physics to provide a highly accurate full-field reconstruction of responses of interest, noise-induced uncertainty quantification and physically feasible sensor locations. Accurate sensor-based reconstructions establish a foundation for the digital twinning of subsystems, culminating in a comprehensive DT aggregate of an NPP.

42 ENGINEERING↗

Enhancing Docking Accuracy with PECAN2, a 3D Atomic Neural Network Trained without Co-Complex Crystal Structures

Decades of drug development research have explored a vast chemical space for highly active compounds. The exponential growth of virtual libraries enables easy access to billions of synthesizable molecules. Computational modeling, particularly molecular docking, utilizes physics-based calculations to prioritize molecules for synthesis and testing. Nevertheless, the molecular docking process often yields docking poses with favorable scores that prove to be inaccurate with experimental testing. To address these issues, several approaches using machine learning (ML) have been proposed to filter incorrect poses based on the crystal structures. However, most of the methods are limited by the availability of structure data. Here, we propose a new pose classification approach, PECAN2 (Pose Classification with 3D Atomic Network 2), without the need for crystal structures, based on a 3D atomic neural network with Point Cloud Network (PCN). The new approach uses the correlation between docking scores and experimental data to assign labels, instead of relying on the crystal structures. We validate the proposed classifier on multiple datasets including human mu, delta, and kappa opioid receptors and SARS-CoV-2 Mpro. Our results demonstrate that leveraging the correlation between docking scores and experimental data alone enhances molecular docking performance by filtering out false positives and false negatives.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Empirical Study of the Effect of Thermal Loading on the Heating Efficiency of Variable-Speed Air Source Heat Pumps

Heating buildings with air source heat pumps (ASHPs) has the potential to save energy compared to utilizing conventional heat sources. Accurate understanding of the efficiency of ASHPs is important to maximize the energy savings. While it is well understood that, in general, ASHP efficiency decreases with decreasing outdoor temperature, it is not well understood how the ASHP efficiency changes with different levels of thermal loading, even though it is an important consideration for sizing and controlling ASHPs. The goal of this study was to create an empirical model of the ASHP efficiency as a function of two independent variables–outside temperature and level of thermal loading. Four ductless mini-split ASHPs were evaluated in a cold chamber where the temperature (representing the outdoor temperature) was varied over a wide range. For each temperature, the ASHP performance data were collected at several levels of thermal loading. The data for all four ASHPs were combined and approximated with an analytical function that can be used as a general model for the ASHP steady-state efficiency as a function of the outside temperature and level of thermal loading. To the knowledge of the authors, no such empirical model that is solely based on third-party test data has been published before. While limitations exist, the model can be used to help guide future selection and operation of ASHPs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NuSTAR Observations of Abell 2163: Constraints on Non-thermal Emission

Since the first non-thermal reports of inverse Compton (IC) emission from the intracluster medium (ICM) of galaxy clusters at hard X-ray energies, we have yet to unambiguously confirm IC emission in observations with newer facilities. RXTE detected IC emission in one of the hottest known clusters, Abell 2163 (A2163), a massive merging cluster with a giant radio halo—the presumed source of relativistic electrons IC scattering CMB photons to X-ray energies. The cluster's redshift (z ~ 0.2) allows its thermal and non-thermal radio emission to fit the field of view of the Nuclear Spectroscopic Telescope Array (NuSTAR), permitting a deep observation capable of confirming or ruling out the RXTE report. The IC flux provides constraints on the average magnetic field strength in a cluster. To determine the global diffuse IC emission in A2163, we fit its global NuSTAR spectrum with four models: single- (1T) and two-temperature (2T), 1T+power-law component (T+IC), and multi-temperature+power law (9T+IC). Each represents different characterizations of the thermal ICM emission, with power-law components added to represent IC emission. We find that the 3–30 keV spectrum can be described by purely thermal emission, with a global average temperature of kT = (11.8 ± 0.2) keV. The IC flux is constrained to <4.0 × 10 –12 erg s –1 cm –2 using the 1T+IC model and <1.6 × 10 –12 erg s –1 cm –2 with the more physical 9T+IC model, both to 90% confidence levels. Here, combining these limits with 1.4 GHz diffuse radio data from the VLA, we find the average magnetic field strength to be >0.22 μG and >0.35 μG, respectively, providing the strongest constraints on these values in A2163 to date.

79 ASTRONOMY AND ASTROPHYSICS↗