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At least 217 records · Page 12

Identification Uncertainty in Inverse Material Model Parameter Determination: A Sensitivity‐Based Decision Process for Load Path Selection

This research proposes a sensitivity-based framework for selecting the optimal prescribed loading path for a biaxial cruciform specimen. Optimality here is determined by the direction and magnitude of the prescribed displacement that minimizes the influence of random noise on the material model parameter identification. Using simulated experimental data based on finite element simulation, in this work, we identify the material model parameters of a Ludwik hardening model and plane stress implementation of the Hill-48 yield criterion using finite element model updating (FEMU). Our analysis reveals that the identification (or estimator) uncertainty of model parameters depends on the displacement boundary conditions (i.e., loading sequence) and the ground-truth value of the individual parameters. Optimal experimental design (OED) criteria based on the Fisher information matrix were investigated to mitigate indecision in the choice of optimal load path when the identification uncertainty of different material model parameters optimized at different load paths. The determinant of the Fisher information matrix was chosen here as the more useful metric due to its ability to capture uncertainty of the most influential material model parameters. The proposed framework demonstrates potential for real-time automated load step selection using scalar criteria derived prior to mechanical loading. The framework can be generalized to other geometries, boundary conditions and material models, allowing this procedure to be utilized for different experimental configurations and materials.

Fayad, Samuel S. [University of Illinois at Urbana↗

Dark Energy Survey: Modeling strategy for multiprobe cluster cosmology and validation for the Full Six-year Dataset

We introduce an updated To&Krause2021 model for joint analyses of cluster abundances and large-scale two-point correlations of weak lensing and galaxy and cluster clustering (termed CL+3x2pt analysis) and validate that this model meets the systematic accuracy requirements of analyses with the statistical precision of the final Dark Energy Survey (DES) Year 6 (Y6) dataset. The validation program consists of two distinct approaches, (1) identification of modeling and parameterization choices and impact studies using simulated analyses with each possible model misspecification (2) end-to-end validation using mock catalogs from customized Cardinal simulations that incorporate realistic galaxy populations and DES-Y6-specific galaxy and cluster selection and photometric redshift modeling, which are the key observational systematics. In combination, these validation tests indicate that the model presented here meets the accuracy requirements of DES-Y6 for CL+3x2pt based on a large list of tests for known systematics. In addition, we also validate that the model is sufficient for several other data combinations: the CL+GC subset of this data vector (excluding galaxy--galaxy lensing and cosmic shear two-point statistics) and the CL+3x2pt+BAO+SN (combination of CL+3x2pt with the previously published Y6 DES baryonic acoustic oscillation and Y5 supernovae data).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Dark energy survey: Modeling strategy for multiprobe cluster cosmology and validation for the full six-year dataset

Here, we introduce an updated To&Krause2021 model for joint analyses of cluster abundances and large-scale two-point correlations of weak lensing and galaxy and cluster clustering (termed CL+3×2 pt analysis) and validate that this model meets the systematic accuracy requirements of analyses with the statistical precision of the final Dark Energy Survey (DES) Year 6 (Y6) dataset. The validation program consists of two distinct approaches, (i) identification of modeling and parametrization choices and impact studies using simulated analyses with each possible model misspecification and (ii) end-to-end validation using mock catalogs from customized Cardinal simulations that incorporate realistic galaxy populations and DES-Y6-specific galaxy and cluster selection and photometric redshift modeling, which are the key observational systematics. In combination, these validation tests indicate that the model presented here meets the accuracy requirements of DES-Y6 for CL+3×2 pt based on a large list of tests for known systematics. In addition, we also validate that the model is sufficient for several other data combinations: the CL+GC subset of this data vector (excluding galaxy–galaxy lensing and cosmic shear two-point statistics) and the CL+3×2 pt+BAO+SN (combination of CL+3×2 pt with the previously published Y6 DES baryonic acoustic oscillation and Y5 supernovae data).

79 ASTRONOMY AND ASTROPHYSICS↗

Predictive Control to Further Reduce DC-Link Capacitor Current Stress for Segmented Inverter

Two three-phase interleaved inverters have been used in traction drive applications to reduce the current stress in a DC link capacitor bank. In such applications, either carrier-based or space vector modulation is used to select the optimum switching sequences, and the results show 50% less capacitor current than that of a single three-phase inverter. The switching state selection process for this inverter is tedious, and there has been no research to find the optimal switching state. To overcome this challenge, this research employed a simple finite set model predictive control to select the optimum switching sequence for a dual three-phase interleaved topology, called a segmented inverter. The results show that the predictive control algorithm can provide a simple solution and can reduce the current stress by 27% compared with traditional modulation techniques for the segmented inverters.

Ribeiro, Pedro↗

RxnRover/amlro

AMLRO (Active Machine Learning Reaction Optimizer) is an open-source framework designed to accelerate chemical reaction optimization using active learning with classical machine learning regression models. AMLRO integrates space-filling sampling strategies (e.g., Sobol and Latin Hypercube sampling) with iterative model training, prediction, and experiment selection to efficiently navigate complex reaction spaces. The platform supports multiple regression models, flexible multi-objective definitions, and user-defined parameter bounds, enabling data-efficient optimization from small initial datasets. AMLRO is designed for ease of use by experimentalists and can operate as a standalone decision-support tool or be integrated into closed-loop automated experimentation workflows.

Kulathunga, Dulitha Prasanna [Iowa State Universit↗

Effects of the U.S. inflation reduction act on SMR economics

The U.S. Inflation Reduction Act (IRA) of 2022 provides a wide array of tax credits and other incentives for low-carbon energy. The technology-neutral clean generation production tax credit (PTC) (Section 45Y of the U.S. Internal Revenue Code) and the technology-neutral investment tax credit (ITC) (Section 48E) lower the net cost of new electricity generation projects with zero or negative greenhouse gas emission rates. We evaluate the impact of the IRA legislation—specifically the PTC and ITC—on the cost-competitiveness of small modular reactors (SMRs). We use the Argonne Low-carbon Energy Analysis Framework (A-LEAF) model to calculate the capacity factor of an SMR with a range of hypothetical variable operating and maintenance (O&M) costs in the Electric Reliability Council of Texas (ERCOT) electricity market. We selected ERCOT for market modeling because of its competitive structure, available data, and extensive use in prior literature. We use a discounted cash flow model to calculate the SMR’s net present value based on the market prices and capacity factors from A-LEAF, hypothetical ranges of capital and variable O&M costs, and other input parameters, with or without the IRA tax credits. We determine the SMR owner’s optimal choice of PTC or ITC for the hypothetical ranges of capital and variable O&M costs. We also evaluate potential shifts in the SMR owner’s optimal choice of PTC or ITC based on historical patterns of nuclear capital cost overruns in the United States. We also assess the sensitivity of our results to longer PTC period and electricity prices from the New England market, which tend to be higher than electricity prices in ERCOT. We find that even with the IRA tax credits, only SMRs with low capital and variable O&M costs would be economically feasible in the low-price ERCOT market scenario modeled. A longer PTC period and higher-price market such as New England, however, would significantly expand the economic feasibility of SMRs in the United States.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Evaluating the Effectiveness of Soil Profile Rehabilitation for Pluvial Flood Mitigation Through Two-Dimensional Hydrodynamic Modeling

Pluvial flooding, driven by increasingly impervious surfaces and intense storm events, presents a growing challenge for urban areas worldwide. In Baltimore City, MD, USA, climate change, rapid urbanization, and aging stormwater infrastructure are exacerbating flooding impacts, resulting in significant socio-economic consequences. This study evaluated the effectiveness of a soil profile rehabilitation scenario using a 2D hydrodynamic modeling approach for the Tiffany Run watershed, Baltimore City. This study utilized different extreme storm events, a high-resolution (1 m) LiDAR Digital Terrain Model (DTM), building footprints, and hydrological soil data. These datasets were integrated into a fully coupled 2D hydrodynamic model, the City Catchment Analysis Tool (CityCAT), to simulate urban flood dynamics. The pre-soil rehabilitation simulation revealed a maximum water depth of 3.00 m in most areas, with hydrologic soil groups C and D, especially downstream of the study area. The post-soil rehabilitation simulation was targeted at vacant lots and public parcels, accounting for 33.20% of the total area of the watershed. This resulted in a reduced water depth of 2.50 m. Additionally, the baseline runoff coefficient of 0.49 decreased to 0.47 following the rehabilitation, and the model consistently recorded a peak runoff reduction rate of 4.10 across varying rainfall intensities. The validation using a contingency matrix demonstrated true-positive rates of 0.75, 0.50, 0.64, and 0 for the selected events, confirming the model’s capability at capturing real-world flood occurrences.

Baltimore City↗

Develop a new integrated macro→micro←nano (MMN) multiscale modeling framework to optimize high strength aluminum alloys and processes for vehicle light-weighting​

Bending tests provide a means to study plane strain fracture performance of 6000 series aluminum alloys. Metrics from bending tests have been correlated with self-pierce riveting (SPR) performance of a high strength AA6111 automotive aluminum alloy in previous works. Using the ORNL HPC resources, this project developed an innovative macro→micro←nano (MMN) multiscale microstructure-based finite element (FE) code to further understanding of the relationship between microstructure and fracture properties of high-strength 6000-series alloys. This work started with microstructural characterization in both mesoscale and nanoscale and bending performance characterization of AA6111 HS2-T6 alloy at Ford, the MMN framework was applied to this alloy to simulate 3-point VDA bending. From the results of the macro-modeling of 3-point VDA bending, the critical region of fracture was identified, and the region geometry was used to construct the micro-model. The fracture criterion of micron-scale precipitates and aluminum matrix which contains submicron and nano particles (AL-SMP-NP) in the micro-model was calibrated and validated by comparing simulated and measured bending results. With the AL-SMP-NP fracture strain obtained, the fracture strain of Al-matrix containing nano particles (ALNP) will similarly be determined by a submicron scale-model using an edge-constrained FE modeling approach developed by Hu et al. With the ALNP fracture strain obtained, the fracture strain of Al-matrix containing no particles will similarly be determined by a nano scale-model using an edge-constrained FE modeling approach. After the MMN framework is built and fracture criterion calibrated, nano-model FE simulations with virtual microstructures was performed to obtain a reduced order model (ROM) of the fracture criterion of the ALNP as a function of volume fraction, size, and distribution of the nanoparticle. This nano→submicron→micro modeling part allows exploration of the influence of different material nanostructures from different process conditions on the bending properties within the multiscale bending simulation framework and the ROM of material bendability as a function of nanoparticle size and shape was established. This obtained reduced order model (ROM) could help guide the design and selection of materials to improve existing SPR process models that could replace trial-and-error rivet/die selection and help to design new rivet/die combinations capable of robustly joining new higher strength 6000 5 series alloys in automotive body structures. This would enable lightweighting of Ford vehicles leading to greater fuel efficiency and reduce manufacturing time and energy.

36 MATERIALS SCIENCE↗

Dark Energy Survey Year 3: Blue Shear

Modeling the intrinsic alignment (IA) of galaxies poses a challenge to weak lensing analyses. The Dark Energy Survey is expected to be less impacted by IA when limited to blue, star-forming galaxies. The cosmological parameter constraints from this blue cosmic shear sample are stable to IA model choice, unlike passive galaxies in the full DES Y3 sample, the goodness-of-fit is improved and the $\Omega_{m}$ and $S_8$ better agree with the cosmic microwave background. Mitigating IA with sample selection, instead of flexible model choices, can reduce uncertainty in $S_8$ by a factor of 1.5.

79 ASTRONOMY AND ASTROPHYSICS↗

Meeting Global Health Needs via Infectious Disease Forecasting: Development of a Reliable Data-Driven Framework

Infectious diseases (IDs) have a significant detrimental impact on global health. Timely and accurate ID forecasting can result in more informed implementation of control measures and prevention policies. To meet the operational decision-making needs of real-world circumstances, we aimed to build a standardized, reliable, and trustworthy ID forecasting pipeline and visualization dashboard that is generalizable across a wide range of modeling techniques, IDs, and global locations. We forecasted 6 diverse, zoonotic diseases (brucellosis, campylobacteriosis, Middle East respiratory syndrome, Q fever, tick-borne encephalitis, and tularemia) across 4 continents and 8 countries. We included a wide range of statistical, machine learning, and deep learning models (n=9) and trained them on a multitude of features (average n=2326) within the One Health landscape, including demography, landscape, climate, and socioeconomic factors. The pipeline and dashboard were created in consideration of crucial operational metrics—prediction accuracy, computational efficiency, spatiotemporal generalizability, uncertainty quantification, and interpretability—which are essential to strategic data-driven decisions. While no single best model was suitable for all disease, region, and country combinations, our ensemble technique selects the best-performing model for each given scenario to achieve the closest prediction. For new or emerging diseases in a region, the ensemble model can predict how the disease may behave in the new region using a pretrained model from a similar region with a history of that disease. The data visualization dashboard provides a clean interface of important analytical metrics, such as ID temporal patterns, forecasts, prediction uncertainties, and model feature importance across all geographic locations and disease combinations. As the need for real-time, operational ID forecasting capabilities increases, this standardized and automated platform for data collection, analysis, and reporting is a major step forward in enabling evidence-based public health decisions and policies for the prevention and mitigation of future ID outbreaks.

60 APPLIED LIFE SCIENCES↗

Methods for Incorporating Model Uncertainty into Exoplanet Atmospheric Analysis

A key goal of exoplanet spectroscopy is to measure atmospheric properties, such as abundances of chemical species, in order to connect them to our understanding of atmospheric physics and planet formation. In this new era of high-quality JWST data, it is paramount that these measurement methods are robust. When comparing atmospheric models to observations, multiple candidate models may produce reasonable fits to the data. Typically, conclusions are reached by selecting the best-performing model according to some metric. This ignores model uncertainty in favor of specific model assumptions, potentially leading to measured atmospheric properties that are overconfident and/or incorrect. In this paper, we compare three ensemble methods for addressing model uncertainty by combining posterior distributions from multiple analyses: Bayesian model averaging, a variant of Bayesian model averaging using leave-one-out predictive densities, and stacking of predictive distributions. We demonstrate these methods by fitting the Hubble Space Telescope (HST) + Spitzer transmission spectrum of the hot Jupiter HD 209458b using models with different cloud and haze prescriptions. All of our ensemble methods lead to uncertainties on retrieved parameters that are larger but more realistic and consistent with physical and chemical expectations. Since they have not typically accounted for model uncertainty, uncertainties of retrieved parameters from HST spectra have likely been underreported. We recommend stacking as the most robust model combination method. Our methods can be used to combine results from independent retrieval codes and from different models within one code. They are also widely applicable to other exoplanet analysis processes, such as combining results from different data reductions.

79 ASTRONOMY AND ASTROPHYSICS↗

Unprecedented Shifts in Hydrology Are Emerging Across California's Critical Basins: An Evaluation From 0.5 to 3.5°C

With advances in climate models and downscaling techniques, stakeholders anticipate high-resolution analysis to inform regional to local changes in water management. Here, we produce hydrologic projections from an ensemble of Earth System Models (ESMs) that were selected and downscaled to support California's 5th Climate Assessment. An ensemble of 19 ESMs was downscaled to a 3-km resolution across California using a statistical-dynamical downscaling approach and subsequently run through two calibrated hydrology models. Although California has been extensively studied in the context of climate change, we provide the first evaluation of the warming thresholds at which hydroclimate metrics demonstrate statistically significant shifts. We show that present-day to near-term warming levels in Klamath and Northern Sierra Nevada basins, which serve as a critical source of water for California, show statistically significant decreases in snowfall and peak snowpack and associated decreases in summer snowmelt and runoff. More generally, shifts in these hydroclimate metrics occur for intermediate elevation basins ranging from 1,315 to 1,455 m (4,314.3–4,773.6 ft), while the warming level of emergence is delayed for lower and higher elevation basins. We also find that several basins already demonstrate significant increases in 5- to 100-year runoff intensities, primarily due to the increasing influence of precipitation falling as rain. Hydroclimate metrics with trends that demonstrate near-term warming levels of emergence are reflected in reanalysis-based observations, suggesting California is entering a fundamentally different hydroclimate regime. While this will likely stress California's water management, the research provided can support when to implement adaptation efforts.

Bass, B. [Univ. of California, Los Angeles, CA (Un↗

Regularized Differentiation for Bioburden Density Estimation in Planetary Protection

In this paper, we propose and investigate the performance of two novel shrinkage estimators for bioburden density estimation in planetary protection. The estimators are based on the regularized differentiation of a cumulative count of colony forming units collected throughout the data collecting session or the life cycle of the entire mission. The regularized differentiation recasts the problem of bioburden density estimation as a linear least squares problem. The least squares problem is then solved through regularization techniques, such as truncated singular value decomposition and penalized least squares. The regularization is necessary to avoid noise amplification during the differentiation of noisy data. The two regularization estimators are compared with four other commonly used estimators to simultaneously evaluate the means of multivariable independent Poisson distributions: the maximum likelihood, noninformative Bayes estimator with Jeffreys prior, Empirical Bayes using conjugate gamma-Poisson model with gamma parameters selected by method of moments, and the Clevenson-Zidek estimator. It is shown through computer-simulated data that the regularized differentiation based on ridge regression has the smallest mean-squared error among all estimators. The analysis of shrinkage mechanism implemented by regularized differentiation is performed, and it is shown that the regularized differentiation amounts to performing a weighted averaging of all the samples. The weights are determined by the regularization parameter automatically selected by the L-curve technique. Since the method of least squares makes no distributional assumptions about the data, it presents an attractive technique for bioburden density estimation when there are concerns about the misspecification of the distributional model. The paper concludes with the analysis of the bioburden data collected during InSight mission and directions for future work.

97 - MATHEMATICS AND COMPUTING↗

Microstructure Validation of Graph Theory Model-Derived Cooling Rates in the Wire Arc Additive Manufacturing of ER70S-6 Steel

Wire arc additive manufacturing (WAAM) enables high-rate fabrication of large metallic components, but spatial variations in thermal history can lead to microstructural heterogeneity that requires efficient process models to evaluate. This study evaluates whether cooling rates extracted from a graph theory model (GTM)-based thermal simulation are consistent with the microstructural evolution observed in an ER70S-6 WAAM wall. Thermal histories from the model were analyzed at selected build heights, and cooling rates were extracted from the final thermal excursion through the austenite phase field. Microstructures at corresponding locations were characterized using electron backscatter diffraction (EBSD) to quantify grain size distributions, and pearlite interlamellar spacing was used as an additional indicator of cooling behavior. The modeled cooling rates were highest near the substrate and generally decreased with build height, consistent with the observed reduction in the fine grain fraction and the progressive shift in the grain size distribution as build height increased. Pearlite spacing trends also supported the modeled cooling rate variation. These results indicate that GTM-derived thermal histories can be post-processed into metallurgically meaningful cooling rate estimates for WAAM steel builds and linked to dataset specific empirical grain size distribution relationships for process–thermal history–microstructure assessment.

36 MATERIALS SCIENCE↗

Compiled properties of nucleonic matter and nuclear and neutron star models from nonrelativistic and relativistic interactions

Here, this paper compiles the model parameters and zero-temperature properties of an extensive collection of published theoretical nuclear interactions, including 255 nonrelativistic (Skyrme-like) forces, 270 relativistic mean field (RMF) and point-coupling (RMF-PC) forces, and 13 Gogny-like forces. This forms the most exhaustive tabulation of model parameters to date. The properties of uniform symmetric matter and pure neutron matter at the saturation density are determined. Symmetry properties found from the second-order term of a Taylor expansion in neutron excess are compared with the energy difference of pure neutron and symmetric nuclear matter at the saturation density. Selected liquid-droplet model parameters, including the surface tension and surface symmetry energy, are determined for semi-infinite surfaces. Theoretical liquid droplet model neutron skin thicknesses of the neutron-rich closed-shell nuclei 48 Ca and 208 Pb are compared with published theoretical Hartree-Fock and experimental results. A similar comparison is made between theoretical liquid-droplet and experimental values of dipole polarizabilities. In addition, radii, binding energies, moments of inertia and tidal deformabilities of 1.2⁢M ⊙ , 1.4⁢M ⊙ and 1.6⁢M ⊙ neutron stars are computed. An extensive correlation analysis of bulk matter, nuclear structure, and low-mass neutron star properties is performed and compared with nuclear experiments and astrophysical observations.

nuclear astrophysics↗

HydraGNN_Predictive_GFM_2024 - Ensemble of predictive graph foundation models for ground state atomistic materials modeling

We provide the ensemble of fifteen pre-trained graph foundation models (GFMs) for atomistic materials modeling applications. Each one of the fifteen GFMs has been trained on five open-source datasets that (once aggregated) amount to over 154 million atomistic structures, which cover over two-thirds of the natural elements of the periodic table and that comprises a broad set of organic and inorganic compounds. This vast set of atomistic structures comprises ground state configurations that are dynamically stable (i.e., equilibrated structures with atomic forces approximately close to zero values) as well as dynamically unstable structures (i.e., non-equilibrium structures with non-negligible non-zero values of atomic forces). The ensemble of datasets aggregated does NOT include excited states. The datasets have been curated to remove atomistic structures with spectral norm of the force tensor above 100 eV/angstrom. Moreover, a linear term of the energy was computed for each dataset using a linear regression model that uses the chemical concentration of each natural element as regressor. The linear term predicted by the linear regression model has been subtracted from each original energy value to perform a re-alignment of the energy values across different electronic structures approximation theories performed to generate the diverse multi-source, multi-fidelity datasets. The folder "ADIOS_files" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "ADIOS_files" directory contains 6 sub-directories named as follows: - ANI1x-v3.bp - MPTrj-v3.bp - OC2020-20M-v3.bp - OC2020-v3.bp - OC2022-v3.bp - qm7x-v3.bp Each sub-directory contains the pre-processed datasets converted in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used to the development, training, and performance testing of the ensemble go predictive graph foundation models. Each GFM was developed using HydraGNN (https://github.com/ORNL/HydraGNN) as underlying graph neural network (GNN) architecture. The multi-task learning (MTL) capability of HydraGNN was used to simultaneously train the GFMs on labeled values for direct predictions of energy (a total system property of an atomistic structure that measures the chemical stability) and atomic forces (an atomic level property of an atomistic structure that measures the dynamical stability). The hyper parameters of the GFM have been tuned using scalable hyperparameter optimization (HPO) algorithms implemented in the software DeepHyper (https://github.com/deephyper/deephyper). The pre-training of each HPO trial was performed using distributed data parallelism (DDP) to scale the training across 128 compute nodes of the exascale OLCF supercomputer Frontier. Each HPO trial was trained only for 10 epochs and an early stopping was performed to avoid wasting significant computational resources on GNN architectures that were clearly underperforming. For each HPO trial, the 'omnistat' tool developed by (AMD Research - Advanced Micro Device) was used to measure the total energy consumption in kWh. The ensemble of GFMs was obtained by selecting the fifteen best performing HPO trials. Four models have been selected for their clear advantage in accuracy, and these are the GFMs with IDs 229, 156, 147, 260. Additional eleven models have been selected based on judicious balance between accuracy and energy consumption needed for training, and these are the GFMs with IDs 165, 78, 137, 1, 175, 171, 181, 67, 179, 167, 351. Each selected GFM of the ensemble was continued to cumulate a total of at most 30 epochs. In some cases, the total number of epochs actually performed was les than 30 due to two combined factors: (1) the size of the GFM (i.e., the number of model parameters to train) and (2) the total wall-clock time for which the computational resources could be allocated on OLCF-Frontier. The "Ensemble_of_models" directory contains 15 sub-directories named as follows: - gfm_0.229 - gfm_0.156 - gfm_0.147 - gfm_0.260 - gfm_0.165 - gfm_0.78 - gfm_0.137 - gfm_0.1 - gfm_0.175 - gfm_0.171 - gfm_0.181 - gfm_0.67 - gfm_0.179 - gfm_0.167 - gfm_0.351 Each one of these sub-directories refers to one of the fifteen HPO trials that have been selected to continue the pre-training with at most 30 epochs. With each sub-directory associated with a specific HPO trial, the following files can be found: - config.json: file for argument parsing to develop and train an HydraGNN architecture - gfm_0.ID_epoch_N.pk: file with model parameters for HPO ID trial after N epochs of training The ensemble of fifteen GFM architectures was used for (1) ensemble averaging to stabilize the predictions of energy and atomic forces after pre-training for post-processing analysis and (2) ensemble uncertainty quantification (UQ). The code used to develop, pre-train, and load the pre-trained models for post-processing analysis is available on the ORNL-GitHub at the following link: https://github.com/ORNL/HydraGNN/tree/Predictive_GFM_2024

36 MATERIALS SCIENCE↗

Rapid data acquisition and machine learning-assisted composition design of functionally graded alloys via wire arc additive manufacturing

Abstract The lack of high-quality datasets in materials science hinders artificial intelligence (AI)-driven alloy design. To address this challenge, wire arc additive manufacturing (WAAM) was employed to fabricate graded alloys, generating extensive data for machine learning (ML)-assisted property prediction. ML models were developed using high-throughput experiments, computational models, and genetic algorithm to optimize feature selection, successfully predicting hardness and porosity. The ML model demonstrated its efficacy by designing a gradient alloy with enhanced properties. However, scaling up revealed uncertainties in tensile property and porosity due to differences in size and thermal conditions between the designed alloy build and the gradient print used to construct the ML model. This underscores the need for uncertainty quantification and process optimization in WAAM-driven alloy design. Our work advances AI-integrated additive manufacturing, offering a rapid approach to exploring process–structure–property relationships and accelerating materials development.

Wang, Xin↗

stor4build

The EnergyPlus simulation engine supports modeling and simulation of thermal energy storage (TES) systems in several ways, including using the Python-EMS feature, which extends the operation of the engine with custom code written in Python. Creation of models using this feature can be tedious and error prone, with the connection of the model components to the Python code a particularly troublesome area. The stor4build Python package simplifies this process by modifying an input model to add a selected TES technology (implemented with the Python-EMS feature) and runs the simulation. The package leverages the OpenStudio middleware software development kit to automate this process as much as possible, eliminating potential errors and simplifying usage of EnergyPlus. The package provides objects, functions, and OpenStudio measures that implement the necessary operations to automate the creation of EnergyPlus models that integrate TES technologies with building systems. In addition, two user interfaces are provided: a command line interface and a web application programming interface. The automated process implemented by the package greatly simplifies the modeling and simulation process, allowing for parametric studies to be executed much more efficiently and effectively. The OpenStudio-based workflow is also very flexible and will allow for future additions of new technologies.

DeGraw, JasonWilliam [Oak Ridge National Laborator↗