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At least 577 records · Page 32

A Comprehensive Machine Learning Model for Metal–Ligand Binding Prediction: Applications in Chemistry and Biology

A machine-learning (ML) model that predicts metal–ligand binding constants was developed using the open-source Chemprop software. The model was trained on over 30,000 experimental log K 1 values, which include both protonation and metal–ligand stability constants, comprising over 3500 ligands and 10 2 metal ions from 73 total elements, thus generalizing beyond existing limited approaches, which focus only on specific metals or ligand families. The best-performing model included a combination of SMILES-based molecular representations along with descriptors for the metal ion and experimental conditions. It had an external test R 2 value of 0.942, and MAE value of 0.834. A “SMILES-only” simpler version also produced accurate predictions and preserved the binding trends, serving as a quick and easily accessible alternative for users without computational expertise. The SMILES-only model performed comparably to density functional theory (DFT) calculations but utilized a fraction of the computational resources. The model was successfully applied across diverse domains, including bioinorganic chemistry, heavy metal remediation, and sensor development and demonstrated its effectiveness as a rapid and reliable screening tool for both academic and industrial uses.

Ligands↗

Machine Learning for Daily Forecasts of Arctic Sea Ice Motion: An Attribution Assessment of Model Predictive Skill

Physics-based simulations of Arctic sea ice are highly complex, involving transport between different phases, length scales, and time scales. Resultantly, numerical simulations of sea ice dynamics have a high computational cost and model uncertainty. We employ data-driven machine learning (ML) to make predictions of sea ice motion. The ML models are built to predict present-day sea ice velocity given present-day wind velocity and previous-day sea ice concentration and velocity. Models are trained using reanalysis winds and satellite-derived sea ice properties. We compare the predictions of three different models: persistence (PS), linear regression (LR), and a convolutional neural network (CNN). We quantify the spatiotemporal variability of the correlation between observations and the statistical model predictions. Additionally, we analyze model performance in comparison to variability in properties related to ice motion (wind velocity, ice velocity, ice concentration, distance from coast, bathymetric depth) to understand the processes related to decreases in model performance. Results indicate that a CNN makes skillful predictions of daily sea ice velocity with a correlation up to 0.81 between predicted and observed sea ice velocity, while the LR and PS implementations exhibit correlations of 0.78 and 0.69, respectively. The correlation varies spatially and seasonally: lower values occur in shallow coastal regions and during times of minimum sea ice extent. LR parameter analysis indicates that wind velocity plays the largest role in predicting sea ice velocity on 1-day time scales, particularly in the central Arctic. Regions where wind velocity has the largest LR parameter are regions where the CNN has higher predictive skill than the LR.

54 ENVIRONMENTAL SCIENCES↗

North Atlantic Oscillation response in GeoMIP experiments G6solar and G6sulfur: why detailed modelling is needed for understanding regional implications of solar radiation management

The realization of the difficulty of limiting global-mean temperatures to within 1.5 or 2.0°C above pre-industrial levels stipulated by the 21st Conference of Parties in Paris has led to increased interest in solar radiation management (SRM) techniques. Proposed SRM schemes aim to increase planetary albedo to reflect more sunlight back to space and induce a cooling that acts to partially offset global warming. Under the auspices of the Geoengineering Model Intercomparison Project, we have performed model experiments whereby global temperature under the high-forcing SSP5-8.5 scenario is reduced to follow that of the medium-forcing SSP2-4.5 scenario. Two different mechanisms to achieve this are employed: the first via a reduction in the solar constant (experiment G6solar) and the second via modelling injections of sulfur dioxide (experiment G6sulfur) which forms sulfate aerosol in the stratosphere. Results from two state-of-the-art coupled Earth system models (UKESM1 and CESM2-WACCM6) both show an impact on the North Atlantic Oscillation (NAO) in G6sulfur but not in G6solar. Both models show a persistent positive anomaly in the NAO during the Northern Hemisphere winter season in G6sulfur, suggesting an increase in zonal flow and an increase in North Atlantic storm track activity impacting the Eurasian continent and leading to high-latitude warming over Europe and Asia. These results are broadly consistent with previous findings which show similar impacts from stratospheric volcanic aerosol on the NAO and emphasize that detailed modelling of geoengineering processes is required if accurate impacts of SRM effects are to be simulated. Differences remain between the two models in predicting regional changes over the continental USA and Africa, suggesting that more models need to perform such simulations before attempting to draw any conclusions regarding potential continental-scale climate change under SRM.

36 MATERIALS SCIENCE↗

METAPHOR: Programmer's guide, Version 1

The internal structure of the Michigan Evaluation Aid for Perphormability (METAPHOR), an interactive software package to facilitate performability modeling and evaluation is described. Revised supplemented guides are prepared in order to maintain an up-to-date documentation of the system. Programmed tools to facilitate each step of performability model construction and model solution are given.

Furchtgott, D. G.↗

Development of Accelerated Steady-state Test Capsule Experiments to Replicate EBR-II Fuel Behavior Using BISON Fuel Performance Analysis

Here in this work, BISON fuel performance calculations were performed to predict the fuel behavior of accelerated burnup U-Pu-Zr fuel, with temperature operation conditions of the fuel and the cladding mirroring conditions within EBR-II fuel pins. The temperature operating conditions within the FAST accelerated burnup rods were aimed at replicating EBR-II X447/X447A fuel surface and inner cladding surface temperatures. Due to the FAST capsule design, these temperatures can be replicated with fission rate densities being significantly increased. fuel performance modeling has not been assessed for novel experiments such as accelerated burnup utilizing the FAST capsule within ATR. This is an important step in understanding accelerated irradiation methods as many performance models are empirical models conforming to the results of PIE but do not always include physical models that would represent the changes in irradiation tests.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Simulation Modeling and Performance Evaluation of Space Networks

In space exploration missions, the coordinated use of spacecraft as communication relays increases the efficiency of the endeavors. To conduct trade-off studies of the performance and resource usage of different communication protocols and network designs, JPL designed a comprehensive extendable tool, the Multi-mission Advanced Communications Hybrid Environment for Test and Evaluation (MACHETE). The design and development of MACHETE began in 2000 and is constantly evolving. Currently, MACHETE contains Consultative Committee for Space Data Systems (CCSDS) protocol standards such as Proximity-1, Advanced Orbiting Systems (AOS), Packet Telemetry/Telecommand, Space Communications Protocol Specification (SCPS), and the CCSDS File Delivery Protocol (CFDP). MACHETE uses the Aerospace Corporation s Satellite Orbital Analysis Program (SOAP) to generate the orbital geometry information and contact opportunities. Matlab scripts provide the link characteristics. At the core of MACHETE is a discrete event simulator, QualNet. Delay Tolerant Networking (DTN) is an end-to-end architecture providing communication in and/or through highly stressed networking environments. Stressed networking environments include those with intermittent connectivity, large and/or variable delays, and high bit error rates. To provide its services, the DTN protocols reside at the application layer of the constituent internets, forming a store-and-forward overlay network. The key capabilities of the bundling protocols include custody-based reliability, ability to cope with intermittent connectivity, ability to take advantage of scheduled and opportunistic connectivity, and late binding of names to addresses. In this presentation, we report on the addition of MACHETE models needed to support DTN, namely: the Bundle Protocol (BP) model. To illustrate the use of MACHETE with the additional DTN model, we provide an example simulation to benchmark its performance. We demonstrate the use of the DTN protocol and discuss statistics gathered concerning the total time needed to simulate numerous bundle transmissions

network protocols↗

GraphAlign: Graph-Enabled Machine Learning for Seismic Event Filtering

This report summarizes results from a 2 year effort to improve the current automated seismic event processing system by leveraging machine learning models that can operated over the inherent graph data structure of a seismic sensor network. Specifically, the GraphAlign project seeks to utilize prior information on which stations are more likely to detect signals originating from particular geographic regions to inform event filtering. To date, the GraphAlign team has developed a Graphical Neural Network (GNN) model to filter out false events generated by the Global Associator (GA) algorithm. The algorithm operates directly on waveform data that has been associated to an event by building a variable sized graph of station waveforms nodes with edge relations to an event location node. This builds off of previous work where random forest models were used to do the same task using hand crafted features. The GNN model performance was analyzed using an 8 week IMS/IDC dataset, and it was demonstrated that the GNN outperforms the random forest baseline. We provide additional error analysis of which events the GNN model performs well and poorly against concluded by future directions for improvements.

58 GEOSCIENCES↗

Best estimate of the planetary boundary layer height from multiple remote sensing measurements

Remote sensing measurements have been widely used to estimate the planetary boundary layer height (PBLHT). Each remote sensing approach offers unique strengths and faces different limitations. In this study, we use machine learning (ML) methods to produce a best-estimate PBLHT (PBLHT-BE-ML) by integrating four PBLHT estimates derived from remote sensing measurements at the Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) observatory. Three ML models – random forest (RF) classifier, RF regressor, and light gradient-boosting machine (LightGBM) – were trained on a dataset from 2017 to 2023 that included radiosonde, various remote sensing PBLHT estimates, and atmospheric meteorological conditions. Evaluations indicated that PBLHT-BE-ML from all three models improved alignment with the PBLHT derived from radiosonde data (PBLHT-SONDE), with LightGBM demonstrating the highest accuracy under both stable and unstable boundary layer conditions. Feature analysis revealed that the most influential input features at the SGP site were the PBLHT estimates derived from (a) potential temperature profiles retrieved using Raman lidar (RL) and atmospheric emitted radiance interferometer (AERI) measurements (PBLHT-THERMO), (b) vertical velocity variance profiles from Doppler lidar (PBLHT-DL), and (c) aerosol backscatter profiles from micropulse lidar (PBLHT-MPL). The trained models were then used to predict PBLHT-BE-ML at a temporal resolution of 10 min, effectively capturing the diurnal evolution of PBLHT and its significant seasonal variations, with the largest diurnal variation observed over summer at the SGP site. We applied these trained models to data from the ARM Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE) field campaign (EPC), where the PBLHT-BE-ML, particularly with the LightGBM model, demonstrated improved accuracy against PBLHT-SONDE. Analyses of model performance at both the SGP and EPC sites suggest that expanding the training dataset to include various surface types, such as ocean and ice-covered areas, could further enhance ML model performance for PBLHT estimation across varied geographic regions.

Zhang, Damao [Pacific Northwest National Laborator↗

Fuel Performance Evaluation of THOR-C Experiments

The Temperature Heatsink Overpower Response Commissioning (THOR-C) and THOR-Metal (THOR-M) experiments will be performed as part of an ongoing project for testing sodium fast reactor fuels with the Japan Atomic Energy Agency (JAEA). The THOR-C experiments consist of fresh metallic fuel pins and have been analyzed using the ABAQUS, Ansys codes and the BISON fuel performance code. THOR-M-Loss of Flow-1 (THOR-M-LOF-1) is designed to test an EBR-II irradiated fuel pin under LOF conditions. Simulation of the THOR-MLOF-1 experiment required first simulating the base irradiation of the fuel pin in EBR-II. MFUEL module of SAS4A/SASSYS-1 [1] is a physics-based metallic fuel performance model applicable to the normal operation, transient scenarios and fuel failure modeling including scenarios with bulk fuel melting. The model has been validated using EBR-II normal operation, separate effect transient tests as well as TREAT M-Series transient tests [2]. In this study, MFUEL models has been utilized together with a new capsule heat transfer model developed in this project. The new heat transfer model was necessary due to (1) significant amount of heat losses that required 2D heat transfer, (2) the presence of a titanium heat sink, rejecting a significant amount of heat, and (3) stagnant coolant conditions, which are inconsistent with SAS4A/SASSYS-1 (SAS) heat transfer model. Updates to SAS4A/SASSYS-1 and MFUEL has been described below, followed by a preliminary validation effort using the results from THOR-C-2 fresh fuel capsule experiment. A previous study for THOR-C-2 analysis using BISON code is also utilized in this study to model this test [3]. [1] D. O’Grady, A. J. Brunett, L. Ibarra, A. Karahan, T. Kim, T. S. Sumner, R. Thomas, T. H. Fanning, “The SAS4A/SASSYS-2 Version 5.7 Safety Analysis Code System,” Argonne National Laboratory,ANL/NSE-SAS/5.7, (2023). [2] A. Karahan, T. Kim, T. Fanning, D. O’Grady, “Validation of MFUEL Metal Fuel Performance Models of SAS4A/SASSYS-1,” Argonne National Laboratory, ANL/NSE-23/11, (2023). [3] M. Mihelish, A. Zabriskie, K. Paaren, P. Medvedev, C. Jensen, “Fuel Performance Predictions for the TREAT THOR-C Experiments,” Idaho National Laboratory, INL/RPT-23-73397, Revision 0, (2023)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Evaluation of Mesoscale Model Phenomenological Verification Techniques

Forecasters at the Spaceflight Meteorology Group, 45th Weather Squadron, and National Weather Service in Melbourne, FL use mesoscale numerical weather prediction model output in creating their operational forecasts. These models aid in forecasting weather phenomena that could compromise the safety of launch, landing, and daily ground operations and must produce reasonable weather forecasts in order for their output to be useful in operations. Considering the importance of model forecasts to operations, their accuracy in forecasting critical weather phenomena must be verified to determine their usefulness. The currently-used traditional verification techniques involve an objective point-by-point comparison of model output and observations valid at the same time and location. The resulting statistics can unfairly penalize high-resolution models that make realistic forecasts of a certain phenomena, but are offset from the observations in small time and/or space increments. Manual subjective verification can provide a more valid representation of model performance, but is time-consuming and prone to personal biases. An objective technique that verifies specific meteorological phenomena, much in the way a human would in a subjective evaluation, would likely produce a more realistic assessment of model performance. Such techniques are being developed in the research community. The Applied Meteorology Unit (AMU) was tasked to conduct a literature search to identify phenomenological verification techniques being developed, determine if any are ready to use operationally, and outline the steps needed to implement any operationally-ready techniques into the Advanced Weather Information Processing System (AWIPS). The AMU conducted a search of all literature on the topic of phenomenological-based mesoscale model verification techniques and found 10 different techniques in various stages of development. Six of the techniques were developed to verify precipitation forecasts, one to verify sea breeze forecasts, and three were capable of verifying several phenomena. The AMU also determined the feasibility of transitioning each technique into operations and rated the operational capability of each technique on a subjective 1-10 scale: (1) 1 indicates that the technique is only in the initial stages of development, (2) 2-5 indicates that the technique is still undergoing modifications and is not ready for operations, (3) 6-8 indicates a higher probability of integrating the technique into AWIPS with code modifications, and (4) 9-10 indicates that the technique was created for AWIPS and is ready for implementation. Eight of the techniques were assigned a rating of 5 or below. The other two received ratings of 6 and 7, and none of the techniques a rating of 9-10. At the current time, there are no phenomenological model verification techniques ready for operational use. However, several of the techniques described in this report may become viable techniques in the future and should be monitored for updates in the literature. The desire to use a phenomenological verification technique is widespread in the modeling community, and it is likely that other techniques besides those described herein are being developed, but the work has not yet been published. Therefore, the AMIU recommends that the literature continue to be monitored for updates to the techniques described in this report and for new techniques being developed whose results have not yet been published. 111

Lambert, Winifred↗

Initial Results from the GEM Challenge on the Spacecraft Surface Charging Environment

Spacecraft surface charging during geomagnetically disturbed times is one of the most important causes of satellite anomalies. Predicting the surface charging environment is one prevalent task of the geospace environment models. Therefore, the Geospace Environment Modeling (GEM) Focus Group "Inner Magnetosphere Crossenergy/Population Interactions" initiated a communitywide challenge study to assess the capability of several inner magnetosphere ring current models in determining surface charging environment for the Van Allen Probes orbits during the 17 March 2013 storm event. The integrated electron flux between 10 and 50 keV is used as the metrics. Various skill scores are applied to quantitatively measure the modeling performance against observations. Results indicate that no model consistently perform the best in all of the skill scores or for both satellites. We find that from these simulations the ring current model with observational flux boundary condition and Weimer electric potential driver generally reproduces the most realistic flux level around the spacecraft. A simple and weaker VollandStern electric field is not capable of effectively transporting the same plasma at the boundary toward the Earth. On the other hand, if the ring current model solves the electric field selfconsistently and obtains similar strength and pattern in the equatorial plane as the Weimer model, the boundary condition plays another crucial role in determining the electron flux level in the inner region. When the boundary flux spectra based on magnetohydrodynamics (MHD) model/empirical model deviate from the shape or magnitude of the observed distribution function, the simulation produces poor skill scores along Van Allen Probes orbits.

Yu, Yiqun↗

High temperature furnace modeling and performance verifications

Analytical, numerical, and experimental studies were performed on two classes of high temperature materials processing sources for their potential use as directional solidification furnaces. The research concentrated on a commercially available high temperature furnace using a zirconia ceramic tube as the heating element and an Arc Furnace based on a tube welder. The first objective was to assemble the zirconia furnace and construct parts needed to successfully perform experiments. The 2nd objective was to evaluate the zirconia furnace performance as a directional solidification furnace element. The 3rd objective was to establish a data base on materials used in the furnace construction, with particular emphasis on emissivities, transmissivities, and absorptivities as functions of wavelength and temperature. A 1-D and 2-D spectral radiation heat transfer model was developed for comparison with standard modeling techniques, and were used to predict wall and crucible temperatures. The 4th objective addressed the development of a SINDA model for the Arc Furnace and was used to design sample holders and to estimate cooling media temperatures for the steady state operation of the furnace. And, the 5th objective addressed the initial performance evaluation of the Arc Furnace and associated equipment for directional solidification. Results of these objectives are presented.

Smith, James E., Jr.↗

Challenges in predicting protein-protein interactions of understudied viruses: Arenavirus-human interactions

Understanding protein-protein interactions (PPIs) between viruses and host organisms is crucial for uncovering infection mechanisms and identifying potential therapeutic targets. The ability to generalize PPI predictive models across understudied viruses presents a significant challenge. In this work, we use arenavirus-human PPIs to illustrate the difficulties associated with model generalization, which are compounded by a lack of both positive and negative data. We employ a Transfer Learning approach to investigate arenavirus-human PPIs by utilizing models trained on better-studied virus-human and human-human PPIs. Additionally, we curate and assess four types of negative sampling datasets to evaluate their impact on model performance. Despite the overall high accuracies (93–99 %) and AUPRC scores (0.8–0.9) appearing promising, further analysis indicates that these performance metrics can be misleading due to data leakage, data bias, and overfitting, especially concerning under-represented viral proteins. We reveal these gaps and assess the impact of data imbalance using standard k-fold cross-validation and Independent Blind Testing with a Balanced Dataset, resulting in a drop in accuracy below 50 %. We propose a viral protein-specific evaluation framework that categorizes viral proteins into majority and minority classes based on their representation in the dataset, enabling comparison of model performance across these groups using balanced accuracies. This framework offers a more robust evaluation of model generalizability, addressing biases inherent in standard evaluation techniques and paving the way for more reliable PPI prediction models for understudied viruses.

59 BASIC BIOLOGICAL SCIENCES↗

Distributed Space Mission Design for Earth Observation Using Model-Based Performance Evaluation

Distributed Space Missions (DSMs) are gaining momentum in their application to earth observation missions owing to their unique ability to increase observation sampling in multiple dimensions. DSM design is a complex problem with many design variables, multiple objectives determining performance and cost and emergent, often unexpected, behaviors. There are very few open-access tools available to explore the tradespace of variables, minimize cost and maximize performance for pre-defined science goals, and therefore select the most optimal design. This paper presents a software tool that can multiple DSM architectures based on pre-defined design variable ranges and size those architectures in terms of predefined science and cost metrics. The tool will help a user select Pareto optimal DSM designs based on design of experiments techniques. The tool will be applied to some earth observation examples to demonstrate its applicability in making some key decisions between different performance metrics and cost metrics early in the design lifecycle.

Constellation↗

The Virtual Blast Furnace - An Integrated High Performance Computing Modeling, Simulation, and Visualization Capability for Steel Manufacturing (Final Report)

Many manufacturing industries require substantial capital and utilize energy intensive processes that involve complex phenomena. One example of such an industry is the steel industry, which is the fourth largest energy consuming industry in the U.S. By harnessing the power of High-Performance Computing (HPC) to enhance current simulation and visualization methods in the steel industry, it should be possible to increase resolution and/or decrease time of these methods by a factor of 1000. In this way, information can be obtained in a time frame that is useful for making business and engineering decisions, optimizing manufacturing processes and, ultimately, improving the completeness of U.S. industries. For example, if coke usage in blast furnaces were optimized such that the average coke rate was reduced from 797 lb/net tonne of hot metal (NTHM) to 604 lb/NTHM, costs could be reduced by $894 million/year. Additionally, members of the steel industry need the flexibility to efficiently operate blast furnaces at a range of production rates in order to meet fluctuating market demands. Large scale parameter studies can be utilized to discover workable operating parameters at a range of production rates.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

A critical examination of compound stability predictions from machine-learned formation energies

Machine learning has emerged as a novel tool for the efficient prediction of material properties, and claims have been made that machine-learned models for the formation energy of compounds can approach the accuracy of Density Functional Theory (DFT). The models tested in this work include five recently published compositional models, a baseline model using stoichiometry alone, and a structural model. By testing seven machine learning models for formation energy on stability predictions using the Materials Project database of DFT calculations for 85,014 unique chemical compositions, we show that while formation energies can indeed be predicted well, all compositional models perform poorly on predicting the stability of compounds, making them considerably less useful than DFT for the discovery and design of new solids. Most critically, in sparse chemical spaces where few stoichiometries have stable compounds, only the structural model is capable of efficiently detecting which materials are stable. The nonincremental improvement of structural models compared with compositional models is noteworthy and encourages the use of structural models for materials discovery, with the constraint that for any new composition, the ground-state structure is not known a priori. This work demonstrates that accurate predictions of formation energy do not imply accurate predictions of stability, emphasizing the importance of assessing model performance on stability predictions, for which we provide a set of publicly available tests.

36 MATERIALS SCIENCE↗

Nonlinear modeling and performance analysis of cracked beam microgyroscopes

Cracks constitute a common structural defect in microelectromechanical systems that may arise during manufacturing, mechanical fatigue, or shock loading. Areas weakened by cracks increase the flexibility of the microstructure. Furthermore, depending on the crack severity, the increased flexibility can cause dramatic changes in the static and dynamic behaviors of electrically actuated MEMS. In this study, a numerical investigation of the depth and location of multiple edge cracks on the performance of beam microgyroscopes is conducted. Applying the Griffith strain energy release theorem for an edge crack, the vibrational characteristics of microgyroscopes with multiple cracks including the static deflection, natural frequencies, and mode shapes are studied analytically. Then, the differential quadrature method is employed to model the nonlinear dynamic behaviors of the cracked gyroscope system. Cracks initiated along the driving or sensing directions of the microgyroscope are found to have differing effects on its nonlinear dynamic response. This numerical study reveals that the onset of severe single cracks or a series of multiple cracks can significantly affect the sensitivity of the microgyroscope to base rotations and therefore leads to a degradation in the performance of the damaged MEMS sensor. This study also shows that a potential design approach for broadband microgyroscope systems manufactured with cracks can be proposed.

42 ENGINEERING↗

Design and Performance of Lift-Offset Rotorcraft for Short-Haul Missions

The design and performance of compound helicopters utilizing lift-offset rotors are examined, in the context of short-haul, medium-size civil and military missions. The analysis tools used are the comprehensive analysis CAMRAD II and the sizing code NDARC. Following correlation of the comprehensive analysis with existing lift-offset aircraft flight test data, the rotor performance model for the sizing code was developed, and an initial estimate was made of the rotor size and key hover and cruise flight conditions. The rotor planform and twist were optimized for those conditions, and the sizing code rotor performance model updated. Two models for estimating the blade and hub weight of lift-offset rotors are discussed. The civil and military missions are described, along with the aircraft design assumptions. The aircraft are sized for 30 passengers or 6600 lb payload, with a range of 300 nm. Civil and military aircraft designs are described for each of the rotor weight models. Disk loading and blade loading were varied to optimize the designs, based on gross weight and fuel burn. The influence of technology is shown, in terms of rotor hub drag and rotor weight.

Johnson, Wayne↗