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At least 487 records · Page 27

PopGNN: Graph Neural Network-Based Flexible Future Population Forecasting Model

Accurate population forecasts is important to plan critical infrastructure and services, from housing and education to healthcare and transport. However, traditional population prediction studies have only employed traditional machine learning models limited to capture complex spatial interdependencies and patterns. Althogh recently computer vision-based framework was introduced with with promising accuracy, it has critical limitations for real-world planning applications: it function only at fixed spatial resolutions, restricting their use in diverse boundaries such as census tracts, neighborhoods, or administrative zones. Therefore, this study suggests a Graph Neural Network (GNN)-based population prediction framework, called PopGNN. This model recorded remarkable performance compared with state-of-the-art models and traditional baseline models in the grid and administrative boundaries. Furthermore, our framework achieved comparable predictive accuracy to a computer vision-based model in both the South Korea and Tennessee case studies. Consequently, this study is valuable in that a single model can provide accurate population forecasts that address diverse planning demands, ranging from granular grid-level estimates for precise service allocation and facility location planning to aggregate administrative-level forecasts for macro-scale regional policy and resource distribution.

97 MATHEMATICS AND COMPUTING↗

Predicting Geologic Behavior in Carbon Storage Projects Using Graph Neural Network

This study was invited to presented at NVIDIA's GTC conference to highlight the potential of Graph Neural Network as a novel and promising methodology for predicting pressure and saturation evolution in carbon storage projects. Carbon capture and storage (CCS) technology plays a pivotal role in mitigating greenhouse gas emissions, facilitating the transition to a low-carbon future. Effective management of subsurface reservoirs is essential to ensure the safe and efficient storage of captured carbon dioxide (CO₂). Accurate predictions of pressure and saturation over time are critical for evaluating the long-term performance and integrity of CCS projects. In recent years, Graph Neural Network (GNN) has emerged as a powerful framework for analyzing complex data in graph-structured domains. This abstract explores the application of GNN to forecast pressure and saturation evolution in carbon storage projects. Traditional numerical simulations of subsurface reservoirs have proven successful in providing pressure and saturation forecasts. However, these simulations involve massive amounts of computational effort and require extensive domain expertise for proper model calibration and validation. Graph Neural Operator offers an alternative approach that harnesses the inherent graph structure of reservoirs, where nodes represent reservoir grid cells and edges represent the geological connectivity between them.

Shih, Chung Yan↗

Potential Adoption and Benefits of Co-Optimized Multimode Engines and Fuels for U.S. Light-Duty Vehicles

Exploring a diverse portfolio of technologies for decarbonization is crucial to understanding the potential impacts of different technological solutions and their associated environmental implications. Using high-octane, high-sensitivity biofuel blends in co-optimized multimode engines can increase engine efficiency and reduce vehicle emissions. Here, the multimode engine research focuses on the benefits of light-duty vehicle engines, which can operate in multiple modes depending on the vehicle's load. Low-temperature combustion can improve efficiency and reduce emissions (such as those from oxides of nitrogen and particulate matter) during low-load operation, while spark ignition performance is maintained in high-load operation. These advanced engines can be optimized to run on blends of biobased fuels. This analysis models scenarios for potential market adoption of co-optimized multimode vehicles fueled by three different bioblendstocks: ethanol, isopropanol, and isobutanol. An integrated modeling approach is used to forecast the energy and environmental impacts of the deployment of co-optimized multimode vehicles and fuels in the light-duty sector over the 2020-to-2050 time horizon. The multidisciplinary approach combines vehicle sales modeling, system dynamics modeling of the biorefining industry, and life cycle assessment to estimate the emissions and energy benefits. The models consider market forces such as consumer preferences for vehicle attributes, biofuel supply and demand dynamics subject to biorefinery capacity build-out and bioresource constraints, and forecasted changes to the U.S. bulk energy system over time. Market adoption of co-optimized vehicles is evaluated across a wide parameter space for incremental vehicle cost and engine efficiency improvement. This analysis reveals that the deployment of co-optimized multimode fuels and vehicles results in up to a 5% reduction in annual sector-wide life cycle greenhouse gas (GHG) emissions by 2050, relative to a business-as-usual scenario, but is also indicates environmental trade-offs, such as higher life cycle water-use. Emission benefits could potentially increase beyond 2050, as the new technologies penetrate the market and gain a foothold. Results also show that, under certain circumstances, vehicles with engines co-optimized for use with high-octane, high-sensitivity biofuel blends can be cost-competitive with conventional gasoline, while reducing GHG emissions. Our modeling results indicate that co-optimized multimode fuels and engines can be strategically leveraged in tandem with electrification to decarbonize the light-duty sector. Co-optimized vehicles could play a role in the early years of the time horizon, while electric vehicles (EVs) could become more competitive in the later years, highlighting the complementary benefits of these technologies for GHG reductions.

Oke, Doris↗

WRF-simulated low-level jets over Iowa: characterization and sensitivity studies

Abstract. Output from 6 months of high-resolution simulations with the Weather Research and Forecasting (WRF) model are analyzed to characterize local low-level jets (LLJs) over Iowa for winter and spring in the contemporary climate. Low-level jets affect rotor plane aerodynamic loading, turbine structural loading and turbine performance, and thus accurate characterization and identification are pertinent. Analyses using a detection algorithm wherein the wind speed above and below the jet maximum must be below 80 % of the jet wind speed within a vertical window of approximately 20–530 m a.g.l. (above ground level) indicate the presence of an LLJ in at least one of the 14 700 4 km×4 km grid cells over Iowa on 98 % of nights. Nocturnal LLJs are most frequently associated with stable stratification and low turbulent kinetic energy (TKE) and hence are more frequent during the winter months. The spatiotemporal mean LLJ maximum (jet core) wind speed is 9.55 m s−1, and the mean height is 182 m. Locations of high LLJ frequency and duration across the state are seasonally varying, with a mean duration of 3.5 h. The highest frequency occurs in the topographically complex northwest of the state in winter and in the flatter northeast of the state in spring. Sensitivity of LLJ characteristics to the (i) LLJ definition and (ii) vertical resolution at which the WRF output is sampled is examined. LLJ definitions commonly used in the literature are considered in the first sensitivity analysis. These sensitivity analyses indicate that LLJ characteristics are highly variable with definition. Use of different definitions identifies both different frequencies of LLJs and different LLJ events. Further, when the model output is down-sampled to lower vertical resolution, the mean jet core wind speed height decreases, but spatial distributions of regions of high frequency and duration are conserved. Implementation of a polynomial interpolation to extrapolate down-sampled output to full-resolution results in reduced sensitivity of LLJ characteristics to down-sampling.

17 WIND ENERGY↗

Offshore reanalysis wind speed assessment across the wind turbine rotor layer off the United States Pacific coast

Abstract. The California Pacific coast is characterized by considerable wind resource and areas of dense population, propelling interest in offshore wind energy as the United States moves toward a sustainable and decarbonized energy future. Reanalysis models continue to serve the wind energy community in a multitude of ways, and the need for validation in locations where observations have been historically limited, such as offshore environments, is strong. The U.S. Department of Energy (DOE) owns two lidar buoys that collect wind speed observations across the wind turbine rotor layer along with meteorological and oceanographic data near the surface to characterize the wind resource. Lidar buoy data collected from recent deployments off the northern California coast near Humboldt County and the central California coast near Morro Bay allow for validation of commonly used reanalysis products. In this article, wind speeds from the Modern-Era Retrospective analysis for Research and Applications version 2 (MERRA-2), the Climate Forecast System version 2 (CFSv2), the North American Regional Reanalysis (NARR), the European Centre for Medium-Range Weather Forecasts Reanalysis version 5 (ERA5), and the analysis system of the Rapid Refresh (RAP) are validated at heights within the wind turbine rotor layer ranging from 50 to 100 m. The validation results offer guidance on the performance and uncertainty associated with utilizing reanalyses for offshore wind resource characterization, providing the offshore wind energy community with information on the conditions that lead to reanalysis error. At both California coast locations, the reanalyses tend to underestimate the observed rotor-level wind resource. Occasions of large reanalysis error occur in conjunction with stable atmospheric conditions, wind speeds associated with peak turbine power production (> 10 m s−1), and mischaracterization of the diurnal wind speed cycle in summer months.

17 WIND ENERGY↗

Geothermal well testing pressure prediction by using a hybrid transformer model system: FORGE well use case

Geothermal has huge potential to become an indispensable component in achieving the goal of sustainable energy economy, given its capability to provide consistent baseload power to the electric grid. Injection tests are crucial in geothermal energy system as they naturally help to evaluate reservoir properties, understand fluid flow and even enhance reservoir performance. In this research, we developed a hybrid model system that integrates machine learning (ML) regression, a physics-based mathematical model, and transformer deep learning. Trained and validated using FORGE injection test dataset, this system can forecast the pressure variations both upward and downward over time. The pressure prediction achieved prediction accuracy within 3-6% variance of true pressure values. The system can significantly save time and reduce costs by testing only a few cycles and then using model predictions for further analysis, instead of conducting additional real injection cycle tests. The developed model system also holds promise for designing injection test processes and maintaining well production in geothermal energy. Presented at the IMAGE ‘25 Conference led by Shell.

FORGE↗

Characterization of Partially Observed Epidemics - Application to COVID-19

This report documents a statistical method for the "real-time" characterization of partially observed epidemics. Observations consist of daily counts of symptomatic patients, diagnosed with the disease. Characterization, in this context, refers to estimation of epidemiological parameters that can be used to provide short-term forecasts of the ongoing epidemic, as well as to provide gross information for the time-dependent infection rate. The characterization problem is formulated as a Bayesian inverse problem, and is predicated on a model for the distribution of the incubation period. The model parameters are estimated as distributions using a Markov Chain Monte Carlo (MCMC) method, thus quantifying the uncertainty in the estimates. The method is applied to the COVID-19 pandemic of 2020, using data at the country, provincial (e.g., states) and regional (e.g. county) levels. The epidemiological model includes a stochastic component due to uncertainties in the incubation period. This model-form uncertainty is accommodated by a pseudo-marginal Metropolis-Hastings MCMC sampler, which produces posterior distributions that reflect this uncertainty. We approximate the discrepancy between the data and the epidemiological model using Gaussian and negative binomial error models; the latter was motivated by the over-dispersed count data. For small daily counts we find the performance of the calibrated models to be similar for the two error models. For large daily counts the negative-binomial approximation is numerically unstable unlike the Gaussian error model. Application of the model at the country level (for the United States, Germany, Italy, etc.) generally provided accurate forecasts, as the data consisted of large counts which suppressed the day-to-day variations in the observations. Further, the bulk of the data is sourced over the duration before the relaxation of the curbs on population mixing, and is not confounded by any discernible country-wide second wave of infections. At the state-level, where reporting was poor or which evinced few infections (e.g., New Mexico), the variance in the data posed some, though not insurmountable, difficulties, and forecasts were able to capture the data with large uncertainty bounds. The method was found to be sufficiently sensitive to discern the flattening of the infection and epidemic curve due to shelter-in-place orders after around 90% quantile for the incubation distribution (about 10 days for COVID-19). The proposed model was also used at a regional level to compare the forecasts for the central and north-west regions of New Mexico. Modeling the data for these regions illustrated different disease spread dynamics captured by the model. While in the central region the daily counts peaked in the late April, in the north-west region the ramp-up continued for approximately three more weeks.

59 BASIC BIOLOGICAL SCIENCES↗

Ocean Energy: Markets - Currency - Impact. Dimension of & Choices in the Technology Development Space: Preprint

This paper presents considerations of the employment of ocean wave energy to support different energy demand side applications. The key aspect in these considerations is the wave energy supported achievable positive impact and associated tangible contribution in service of common societal good and of the natural commons. The level of impact that can be delivered is dependent on both, the level of contribution of the supported energy use application, and the compatibility and unique suitability of the wave energy resource and its characteristics with the needs of the application. Thus, a variety of ocean wave energy markets, the key value indicators or "currency' in which these markets trade the value delivered and the achievable positive impact, are reflected upon. Ocean wave energy supported acquisition of high quality ocean system data across a wide spectrum of system properties is identified as a highly impactful application enabling and/or improving a comprehensive range of impactful ocean system activities. The technology development process towards these markets and desired impacts requires relevant technology development progress guidance and metrics. Going beyond technology readiness levels and technology performance levels, the notion of further technology development progress scales towards high impact and high contribution are proposed. These scales and the associated technology properties can be regarded as additional technology development dimensions to span-up the technology development space in which desired system capability and functional requirement choices and subsequent ideation, innovation, research and technology development decisions can and are to be made.

data market↗

A Secure and Adaptive Hierarchical Multi-Timescale Framework for Resilient Load Restoration Using a Community Microgrid

Distribution system integrated community microgrids (CMGs) can partake in restoring loads during extended duration outages. At such times, the CMGs are challenged with limited resource availability, absence of robust grid support, and heightened demand-supply uncertainty. Here, this paper proposes a secure and adaptive three-stage hierarchical multi-timescale framework for scheduling and real-time (RT) dispatch of CMGs with hybrid PV systems to address these challenges. The framework enables the CMG to dynamically expand its boundary to support the neighboring grid sections and is adaptive to the changing forecast error impacts. The first stage solves a stochastic extended duration scheduling (EDS) problem to obtain referral plans for optimal resource rationing. The intermediate near-real-time (NRT) scheduling stage updates the EDS schedule closer to the dispatch time using new obtained forecasts, followed by the RT dispatch stage. To make the decisions more secure and robust against forecast errors, a novel concept called delayed recourse is designed. The approach is evaluated via numerical simulations on a modified IEEE 123-bus system and validated using OpenDSS and hardware-in-loop simulations. The results show superior performance in maximizing load supply and continuous secure distribution network operation under different operating scenarios.

24 POWER TRANSMISSION AND DISTRIBUTION↗

helios: An R package to process heating and cooling degrees for GCAM

helios is an open-source R package that estimates population-weighted heating and cooling degree-hours (HDH and CDH) and degree-days (HDD and CDD) at various temporal (e.g., energy dispatch segments, monthly, yearly) and spatial scales (e.g., U.S. states, global political regions, countries). The degree hour and degree day outputs from helios are used to inform electricity demand load in the Global Change Analysis Model (GCAM) as well as in GCAM-USA (which is the version of GCAM with U.S. state-level details). helios uses a workflow with four steps: processing raw data; calculating heating and cooling degrees; visualizing performance diagnostics; and outputing results in various formats. There are two sources of widely-used climate data compatible with helios: (1) hourly climate data with 12-km resolution that are dynamically downscaled with the Weather Research and Forecasting (WRF) model and projected using a thermal global warming (TGW) approach; and (2) daily climate data with 0.5-degree resolution from the Coupled Model Intercomparison Project (CMIP) that is bias-adjusted and statistical downscaled by the Inter-Sectoral Impact Model Intercomparison Project (ISIMIP). In summary, helios is a model that standardizes methodology of heating and cooling degrees-hours and degree-days using publicly available data and advance the understanding of the impact of spatial and temporal temperature variability on building energy services.

97 MATHEMATICS AND COMPUTING↗

Advanced Solar and Load Forecasting Incorporating HD Sky Imaging (Phase III)

Due to rapidly changing sky conditions, the available solar irradiance for energy generation is subject to wide swings in amplitude. As the market penetration of solar energy continues to increase rapidly, these variations in solar power generation are beginning to have an impact on grid stability and increased wear on power switches. Solar power forecasting plays a critical role in operations for Independent System Operators (ISOs) and utilities. Accurate forecasts help maintain grid reliability, optimize generation from renewables, and reduce operating costs. Of particular interest to the ISOs and utilities are sudden changes in solar irradiance, termed “ramp events,” due to the movement of clouds. One significant impact of ramp events on the grid is additional ancillary service requirements necessary to manage such variability. Ramp events can also cause voltage fluctuations in the distribution grids and trigger actions of automated line equipment (e.g., tap changers), leading to additional maintenance costs. In high penetration solar regions, forecasts must be made for both transmission-connected and distribution-connected resources – either behind the meter or in front of it. Particularly for distributed solar energy resources, forecasting can be a challenge due to the lack of visibility of the energy resource. Brookhaven National Laboratory (BNL) has been working towards nowcasting Global Horizontal Irradiance (GHI) using low-cost technologies for several years now. The Solar NowCasting technology being developed by BNL is a 0 – 30 min solar “nowcasting” technology applicable to a scale covering both large generating facilities and residential, distributed solar installations that relies on a network of ground-based high-definition (HD) cameras and surface pyranometers. GHI forecasts are being produced for both regions using 8 ground-based HD cameras and at least 2 surface pyranometers. When stitched together, the camera images can be used to forecast the impact of clouds on available solar irradiance over a domain of ~50 km 2 . Phase I of the project was the engineering scale up conceptual design stage. Phase II was the initial field test and demonstration, in which the technology was scaled up by a factor of 20 times and successfully demonstrated in eastern Long Island. In Phase III, an additional forecasting network was added in upstate NY and both networks are currently being operated until at least a full year of data is gathered by the Albany network to allow for the collection of sufficient data to evaluate performance against the persistence and smart persistence models using the Solar Arbiter.

14 SOLAR ENERGY↗

The impact of cloud microphysics and ice nucleation on Southern Ocean clouds assessed with single-column modeling and instrument simulators

Abstract. Supercooled liquid clouds are common at higher latitudes (especially over the Southern Ocean) and are critical for constraining climate projections. We take advantage of the Macquarie Island Cloud and Radiation Experiment (MICRE) to perform an analysis of observed and simulated cloud processes over the Southern Ocean in a region and season dominated by supercooled liquid clouds. Using a single-column version of the European Centre for Medium-Range Weather Forecasts (ECMWF) Integrated Forecast System (IFS), we compare two different cloud microphysical schemes to ground-based observations of cloud, precipitation, and radiation over a 2.5-month period (1 January–17 March 2017). Both schemes are able to reproduce aspects of the cloud and radiation observations during MICRE to within the uncertainty of the data when the thermodynamic profile is prescribed with relaxation. There are differences in water mass and representation of reflectivity between the schemes. A sensitivity study of the cloud microphysics schemes, one a bulk one-moment scheme and the other a two-moment scheme with prediction of mass and number, indicates that several key processes create differences between the schemes. Surface radiative fluxes and total water path are highly sensitive to the formation and fall speed of precipitation. The prediction of hydrometeor number with the two-moment scheme yields a better comparison with observed reflectivity and radiative fluxes, despite predicting higher liquid water contents than observed. With the two-moment scheme, we are also able to test the sensitivity of the results to the input of liquid cloud condensation nuclei (CCN) and ice nuclei (IN). The cloud properties and resulting radiative effects are found to be sensitive to the CCN and IN concentrations. More CCN and IN increase liquid and ice water paths, respectively. Thus, both the dynamic environment and aerosols, integrated through the cloud microphysics, are important for properly representing Southern Ocean cloud radiative effects.

58 GEOSCIENCES↗

Influence of simple terrain on the spatial variability of a low-level jet and wind farm performance in the AWAKEN field campaign

In wind energy research, scientific challenges are often associated with complex terrain sites, where orography, vegetation, and buildings disrupt flow uniformity. However, even sites characterized as simple terrain can exhibit significant spatial variability in wind speed, particularly during stable boundary layers (SBLs) and low-level jets (LLJs). This study investigates these terrain interactions using both simulations and observations from the American WAKe ExperimeNt (AWAKEN). We employ a multiscale Weather Research and Forecasting (WRF) model simulation, integrating mesoscale forcing in the coarse domains and representing three rows of turbines from the King Plains wind farm as generalized actuator disks (GAD) in the large-eddy simulation (LES) domains. During a nocturnal LLJ event on 3 April 2023, the downstream, wake-affected turbine rows outperformed the upstream, unwaked row by 25 %–51 %. This counterintuitive result arises from terrain-induced streamwise variations in hub-height wind speed of approximately 4 m s −1 over 5 km – equivalent to ∼50 % of the upstream reference speed. This enhancement outweighs the wake-induced reduction in mean wind speed (∼12 %) and global blockage effects reported in the literature (∼1 %–3.4 %). The multiscale simulations capture the intra-farm spatial variability in power performance observed in SCADA data. Terrain-induced vertical displacement of the LLJ, coupled with large wind shear below the jet maximum, drives the substantial streamwise acceleration within the wind farm. These findings underscore the importance of accounting for spatial variability related to terrain, even in simple landscapes, particularly during LLJ conditions. Incorporating such effects into reduced-order modeling frameworks for wind farm design and control could significantly enhance their effectiveness.

17 WIND ENERGY↗

Modeling the Sources and Transport Processes During Extreme Ammonia Episodes in the U.S. Corn Belt

Abstract Atmospheric ammonia (NH 3 ) is the primary form of reactive nitrogen (N r ) and a precursor of ammonium (NH 4 + ) aerosols. Ammonia has been linked to adverse impacts on human health, the loss of ecosystem biodiversity, and plays a key role in aerosol radiative forcing. The midwestern United States is the major NH 3 source in North America because of dense livestock operations and the high use of synthetic nitrogen fertilizers. Here, we combine tall‐tower (100 m) observations in Minnesota and Weather Research and Forecasting model coupled with Chemistry (WRF‐Chem) modeling to investigate high and low NH 3 emission episodes within the U.S. Corn Belt to improve our understanding of the distribution of emission sources and transport processes. We examined observations and performed model simulations for cases in February through November of 2017 and 2018. The results showed the following: (1) Peak emissions in November 2017 were enhanced by above‐normal air temperatures, implying a Q 10 (i.e., the change in NH 3 emissions for a temperature increase of 10°C) of 2.5 for emissions. (2) The intensive livestock emissions rom northern Iowa, approximately 400 km away from the tall tower, accounted for 17.6% of the abundance in tall‐tower NH 3 mixing ratios. (3) Ammonia mixing ratios in the innermost domain 3 frequently (i.e., 336 hr, 48% of November 2017) exceeded 5.3 ppb, an important air quality health standard. (4) In November 2017, simulated NH 3 net ecosystem exchange (the difference between NH 3 emissions and dry deposition) accounted for 60–65% of gross NH 3 emissions for agricultural areas and was 2.8–3.1 times the emissions of forested areas. (5) We estimated a mean annual NH 3 net ecosystem exchange of 1.60 ± 0.06 nmol · m −2 · s −1 for agricultural lands and −0.07 ± 0.02 nmol · m −2 · s −1 for forested lands. These results imply that future warmer fall temperatures will enhance agricultural NH 3 emissions, increase the frequency of dangerous NH 3 episodes, and enhance dry NH 3 deposition in adjacent forested lands.

Hu, Cheng↗

Nomogram for Predicting Postoperative Portal Venous Systemic Thrombosis in Patients with Cirrhosis Undergoing Splenectomy and Esophagogastric Devascularization

Objectives. The aim of the study is to develop a nomogram for predicting postoperative portal venous systemic thrombosis (PVST) in patients with cirrhosis undergoing splenectomy and esophagogastric devascularization. Methods. In total, 195 eligible patients were included. Demographic characteristics were collected, and the results of perioperative routine laboratory investigations and ultrasound examinations were also recorded. Blood cell morphological traits, including the red cell volume distribution width (RDW), mean platelet volume, and platelet distribution width, were identified. Univariate and multivariate logistic regressions were implemented for risk factor filtration, and an integrated nomogram was generated and then validated using the bootstrap method. Results. A color Doppler abdominal ultrasound examination on a postoperative day (POD) 7 (38.97%) revealed that 76 patients had PVST. The results of the multivariate logistic regression suggested that a higher RDW on POD3 (RDW3) (odds ratio (OR): 1.188, 95% confidence interval (CI): 1.073–1.326), wider portal vein diameter (OR: 1.387, 95% CI: 1.203–1.642), history of variceal hemorrhage (OR: 3.407, 95% CI: 1.670–7.220), and longer spleen length (OR: 1.015, 95% CI: 1.001–1.029) were independent risk parameters for postoperative PVST. Moreover, the nomogram integrating these four parameters exhibited considerable capability in PVST forecasting. The nomogram’s receiver operating characteristic curve reached 0.83 and achieved a sensitivity and specificity of 0.711 and 0.848, respectively, at its cutoff. The nomogram’s calibration curve demonstrated that it was well calibrated. Conclusion. The nomogram exhibited excellent performance in PVST prediction and might assist surgeons in identifying vulnerable patients and administering timely prophylaxis.

Chen, Miao↗

Influences of Cloud Microphysics on the Components of Solar Irradiance in the WRF-Solar Model

An accurate forecast of Global Horizontal solar Irradiance (GHI) and Direct Normal Irradiance (DNI) in cloudy conditions remains a major challenge in the solar energy industry. This study focuses on the impact of cloud microphysics on GHI and its partition into DNI and Diffuse Horizontal Irradiance (DHI) using the Weather Research and Forecasting model specifically designed for solar radiation applications (WRF-Solar) and seven microphysical schemes. Three stratocumulus (Sc) and five shallow cumulus (Cu) cases are simulated and evaluated against measurements at the US Department of Energy’s Atmospheric Radiation Measurement (ARM) user facility, Southern Great Plains (SGP) site. Results show that different microphysical schemes lead to spreads in simulated solar irradiance components up to 75% and 350% from their ensemble means in the Cu and Sc cases, respectively. The Cu cases have smaller microphysical sensitivity due to a limited cloud fraction and smaller domain-averaged cloud water mixing ratio compared to Sc cases. Cloud properties also influence the partition of GHI into DNI and DHI, and the model simulates better GHI than DNI and DHI due to a non-physical error compensation between DNI and DHI. The microphysical schemes that produce more accurate liquid water paths and effective radii of cloud droplets have a better overall performance.

54 ENVIRONMENTAL SCIENCES↗

Can a deep-learning model make fast predictions of vacancy formation in diverse materials?

The presence of point defects, such as vacancies, plays an important role in materials design. Here, we explore the extrapolative power of a graph neural network (GNN) to predict vacancy formation energies. We show that a model trained only on perfect materials can also be used to predict vacancy formation energies (E vac ) of defect structures without the need for additional training data. Such GNN-based predictions are considerably faster than density functional theory (DFT) calculations and show potential as a quick pre-screening tool for defect systems. To test this strategy, we developed a DFT dataset of 530 E vac consisting of 3D elemental solids, alloys, oxides, semiconductors, and 2D monolayer materials. We analyzed and discussed the applicability of such direct and fast predictions. We applied the model to predict 192 494 E vac for 55 723 materials in the JARVIS-DFT database. Our work demonstrates how a GNN-model performs on unseen data.

2D materials↗

Teaching Freight Mode Choice Models New Tricks Using Interpretable Machine Learning Methods

Understanding and forecasting the intricate freight mode choice behavior under various industry, policy, and technology contexts is essential in freight planning and policymaking. Numerous models have been developed in prior studies to provide insights into freight mode selection, the majority of which use discrete choice models such as multinomial logit (MNL) models. However, logit models often rely on linear specifications of independent variables, despite potential nonlinear relationships in the data. Moreover, there often lacks a heuristic and efficient approach to identify such complex relationships to define the logit model specifications. To fill this gap, we developed an MNL model for freight mode choice using the insights from state-of-the- art machine learning (ML) models. ML models can capture the nonlinear nature of the complex decision-making process, and recent advances in 'explainable AI' have greatly improved their interpretability. The interpretable ML methods help enhance the performance of MNL models and advance knowledge of freight mode choice. Specifically, the influential factors and their relationship with individual modes are identified using SHapley Additive exPlanations (SHAP) to improve the MNL's performance. The workflow is demonstrated in a case study of Austin, Texas, and the SHAP results reveal multiple nonlinear relationships predicted by ML models. Incorporating those relationships into MNL model specifications improves the interpretability and accuracy of the MNL model compared to a conventional MNL model. Findings from this study can be used to guide freight planning and inform policymakers and practitioners on how key factors affect freight decision-making.

ADVANCED PROPULSION SYSTEMS,MATHEMATICS AND COMPUT↗