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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Predicting receptor-ligand pairing preferences in plant-microbe interfaces via molecular dynamics and machine learning

Microbiome assembly, structure, and dynamics significantly influence plant health. Secreted microbial signaling molecules initiate and mediate symbiosis by binding to structurally compatible plant receptors. For example, lipo-chitooligosaccharides (LCOs), produced by nitrogen-fixing rhizobial bacteria and various fungi, are recognized by plant lysin motif receptor-like kinases (LysM-RLKs), which activate the common symbiotic pathway. Accurately predicting these molecular interactions could reveal complementary signatures underlying the initial stages of endosymbiosis. Despite the breakthrough in protein-ligand structure prediction with deep learning-based tools, such as AlphaFold3, the large size and highly flexible nature of signaling compounds like LCOs present major challenges for detailed structural characterization and binding-affinity prediction. Typical structure-/physics-based methods of ligand virtual screening are designed for small, drug-like molecules, often rely on high-resolution, experimentally determined structures of the protein receptors, and rarely achieve sufficient sampling to obtain converged thermodynamic quantities with large ligands. In this study, we developed a hybrid molecular dynamics/machine learning (MD/ML) approach capable of predicting binding affinity rankings with high accuracy in systems involving large, flexible ligands, despite limited experimental structural information. Using coarse initial structural models, the predictions using the MD/ML workflow achieved strong alignment with experimental trends, particularly in the top-affinity tier for four legume LysM-RLKs (LYR3) binding to LCOs and a chitooligosaccharide. Furthermore, the MD-based conformation selection protocol provided critical structural insights into substrate specificity and binding mechanisms. This study demonstrates a powerful method to screen for challenging cognate ligand-receptors and advance our understanding of the molecular basis of microbial colonization in plants.

Lipo-chitooligosaccharides↗
DOE OSTI2024

The damage Mechanics challenge Results: Participant predictions compared with experiment

In this article, We present results from a recent exercise where participating organizations were asked to provide model-based blind predictions of damage evolution in 3D-printed geomaterial analogue test articles. Participants were provided with a range of data characterizing both the undamaged state (e.g., ultrasonic measurements) and damage evolution (e.g., 3-point bending, unconfined compression, and Brazilian testing) of the material. In this paper, we focus on comparisons between the participants’ predictions and the previously secret challenge problem experimental observations. We present valuable lessons learned for the application of numerical methods to deformation and failure in brittle-ductile materials. The exercise also enables us to identify which specific types of calibration data were of most utility to the participants in developing their predictions. Further, we identify additional data that would have been useful for participants to improve the confidence of their predictions. Consequently, this work improves our understanding of how to better characterize a material to enable more accurate prediction of damage and failure propagation in natural and engineered brittle-ductile materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Investigating explainable transfer learning for battery lifetime prediction under state transitions

Battery lifetime prediction at early cycles is crucial for researchers and manufacturers to examine product quality and promote technology development. Machine learning has been widely utilized to construct data-driven solutions for high-accuracy predictions. However, the internal mechanisms of batteries are sensitive to many factors, such as charging/discharging protocols, manufacturing/storage conditions, and usage patterns. These factors will induce state transitions, thereby decreasing the prediction accuracy of data-driven approaches. Transfer learning is a promising technique that overcomes this difficulty and achieves accurate predictions by jointly utilizing information from various sources. Hence, we develop two transfer learning methods, Bayesian Model Fusion and Weighted Orthogonal Matching Pursuit, to strategically combine prior knowledge with limited information from the target dataset to achieve superior prediction performance. From our results, our transfer learning methods reduce root-mean-squared error by 41% through adapting to the target domain. Furthermore, the transfer learning strategies identify the variations of impactful features across different sets of batteries and therefore disentangle the battery degradation mechanisms and the root cause of state transitions from the perspective of data mining. These findings suggest that the transfer learning strategies proposed in our work are capable of acquiring knowledge across multiple data sources for solving specialized issues.

25 ENERGY STORAGE↗
DOE OSTI2023

Predicting the creep-rupture lifetime of a cast austenitic stainless steel using Larson-Miller and Wilshire parametric approaches

An experimental dataset of just over 100 creep tests of a cast austenitic stainless steel, CF8C-Plus, was analyzed by two temperature-compensated parametric models (Larson-Miller, Wilshire et al.) to predict long-term lifetimes as functions of temperature and stress. The dataset and associated regression analyses showed greater scatter than typically found in recent similar studies of wrought Ni-based alloys by the same two models and was attributed to the microstructural inhomogeneity of the cast stainless steel. Qualitatively, the Larson-Miller formalism showed greater lifetime prediction accuracy than the Wilshire approach, with the latter model's predictive ability being particularly degraded by the presence of two very significant outlier results. This observation suggests that the Larson-Miller approach is more robust when treating rupture-time datasets that show particularly wide experimental scatter. Despite the differences in the overall predictive ability, both models yielded similar predictions of the applied stress at which CF8C-Plus would have a creep-limited lifetime of 100,000 h when loaded below the yield point.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Scalable and efficient algorithms for the propagation of uncertainty from data through inference to prediction for large-scale problems, with application to flow of the Antarctic ice sheet

The majority of research on efficient and scalable algorithms in computational science and engineering has focused on the forward problem : given parameter inputs, solve the governing equations to determine output quantities of interest. In contrast, in this paper, we consider the broader question: given a (large-scale) model containing uncertain parameters, (possibly) noisy observational data, and a prediction quantity of interest, how do we construct efficient and scalable algorithms to (1) infer the model parameters from the data (the deterministic inverse problem ), (2) quantify the uncertainty in the inferred parameters (the Bayesian inference problem), and (3) propagate the resulting uncertain parameters through the model to issue predictions with quantified uncertainties (the forward uncertainty propagation problem )? We present efficient and scalable algorithms for this end-to-end, data-to-prediction process under the Gaussian approximation and in the context of modeling the flow of the Antarctic ice sheet and its effect on loss of grounded ice to the ocean. The ice is modeled as a viscous, incompressible, creeping, shear-thinning fluid. The observational data come from satellite measurements of surface ice flow velocity, and the uncertain parameter field to be inferred is the basal sliding parameter, represented by a heterogeneous coefficient in a Robin boundary condition at the base of the ice sheet. The prediction quantity of interest is the present-day ice mass flux from the Antarctic continent to the ocean. We show that the work required for executing this data-to-prediction process—measured in number of forward (and adjoint) ice sheet model solves—is independent of the state dimension, parameter dimension, data dimension, and the number of processor cores. The key to achieving this dimension independence is to exploit the fact that, despite their large size, the observational data typically provide only sparse information on model parameters. This property can be exploited to construct a low rank approximation of the linearized parameter-to-observable map via randomized SVD methods and adjoint-based actions of Hessians of the data misfit functional.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Predicting boron coordination in multicomponent borate and borosilicate glasses using analytical models and machine learning

Accurate prediction of boron coordination in multicomponent glasses is critical in glass science and technology as it strongly affects the properties of borate and borosilicate glasses. We have collected a dataset containing 657 glasses from literature with boron coordination values and developed models using analytical functions based on the well accepted Dell, Xiao and Bray model. Good prediction of boron coordination with a R 2 value higher than 0.8 was obtained. The large variation of boron coordination from experiments, originated from sample preparations and characterizations, led to difficulties in obtaining models with better prediction performance. Various machine learning (ML) algorithms were evaluated and slightly better prediction performance was observed; however, interpretation of the ML models is less straight forward. In conclusion, this study developed various models capable of providing quantitative boron coordination predictions, providing insights into its structural roles in multi-component glasses, and suggesting fruitful areas for future research.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Aluminum cladding oxide growth prediction for high flux research reactors

Aluminum cladding oxidation of research-reactor fuel elements at high power conditions has a disadvantageous effect on fuel performance due to the lower thermal conductivity of the oxide. The oxide growth prediction models available in the literature were mostly developed for low power conditions. To examine the applicability of the models to high power and high temperature test conditions, the models were studied by coupling with the most frequently employed heat transfer coefficient (HTC) correlations including the Dittus-Boelter correlation, the Colburn correlation, the Sieder-Tate correlation, and KAERI-developed correlation. The Griess model over-predicted the oxide growth while the KAERI-Griess model under-predicted the oxide growth for high power tests. The Kim model, coupled with the Colburn correlation, gave most consistent results with the measured data from two BR2 experiments. However, the Kim model was found to be inapplicable to the EUHFRR conditions at the peak power locations if it was coupled with the Dittus-Boelter correlation. A revision of the prediction models to more closely agree with the measured data was recommended. Furthermore, AG3NE and AlFeNi cladding types were tested in the E-FUTURE experiment, and a noticeable (although small) reduction in oxide thickness on the AlFeNi cladding was observed. However, this difference was believed to be only a secondary effect considering other uncertainties in model predictions, so no attempt was made to model the alloying effect.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

DeepONet-grid-UQ: A trustworthy deep operator framework for predicting the power grid’s post-fault trajectories

This paper proposes a novel data-driven method for the reliable prediction of the power grid’s post-fault trajectories, i.e., the power grid’s dynamic response after a disturbance or fault. Here, the proposed method is based on the recently proposed concept of Deep Operator Networks (DeepONets). Unlike traditional neural networks that learn to approximate functions, DeepONets are designed to approximate nonlinear operators, i.e., mappings between infinite-dimensional spaces. Under this operator framework, we design a novel and efficient DeepONet that (i) takes as inputs the trajectories collected before and during the fault and (ii) outputs the predicted post-fault trajectories. In addition, we endow our method with the much-needed ability to balance efficiency with reliable/trustworthy predictions via uncertainty quantification. To this end, we propose and compare two novel methods that enable quantifying the predictive uncertainty. First, we propose a Bayesian DeepONet (B-DeepONet) that uses stochastic gradient Hamiltonian Monte-Carlo to sample from the posterior distribution of the DeepONet trainable parameters. Then, we design a Probabilistic DeepONet (Prob-DeepONet) that uses a probabilistic training strategy to enable quantifying uncertainty at virtually no extra computational cost. Finally, we validate the proposed methods’ predictive power and uncertainty quantification capability using the New York-New England power grid model.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2018

Nowcasting, predictive control, and feedback control for temperature regulation in a novel hybrid solar-electric reactor for continuous solar-thermal chemical processing

A novel 15 kW reactor for the hybridization of concentrated solar and conventional electric heat was fabricated for renewable and continuous chemical processing at temperatures up to 1700 °C. Solar-electric controllers based on feedback or predictive linear models were used to regulate the device at 925 °C for the production of syngas via the gasification of carbon. The system was challenged with cloud transients programmed on a 45 kW high-flux solar simulator that approximated weather observed in the San Luis Valley (Colorado, USA). In experiment it was found that model predictive control with a 1 min ahead nowcast of incipient clouding best regulated solar-electric reactor temperatures, potentially averting thermal fatigue. Upon clouding, model predictive control with a nowcast yielded temperature disturbances of ±10 °C, whereas feedback control alone featured ±25 °C excursions. Overall, the performance of model predictive control with a nowcast was 75% better than feedback as indicated by the integral squared error of temperature excursion residuals. The importance of nowcast accuracy was explored, and although the model-based controller was robust to forecast amplitude inaccuracy, temporal forecast inaccuracy wholly negated the benefits of predictive control.

14 SOLAR ENERGY↗
DOE OSTI2024

Predicting Anaerobic Membrane Bioreactor Performance Using Flow-Cytometry-Derived High and Low Nucleic Acid Content Cells

Having a tool to monitor the microbial abundances rapidly and to utilize the data to predict the reactor performance would facilitate the operation of an anaerobic membrane bioreactor (AnMBR). This study aims to achieve the aforementioned scenario by developing a linear regression model that incorporates a time-lagging mode. The model uses low nucleic acid (LNA) cell numbers and the ratio of high nucleic acid (HNA) to LNA cells as an input data set. First, the model was trained using data sets obtained from a 35 L pilot-scale AnMBR. The model was able to predict the chemical oxygen demand (COD) removal efficiency and methane production 3.5 days in advance. Subsequent validation of the model using flow cytometry (FCM)-derived data (at time t – 3.5 days) obtained from another biologically independent reactor did not exhibit any substantial difference between predicted and actual measurements of reactor performance at time t. Further cell sorting, 16S rRNA gene sequencing, and correlation analysis partly attributed this accurate prediction to HNA genera (e.g., Anaerovibrio and unclassified Bacteroidales) and LNA genera (e.g., Achromobacter, Ochrobactrum, and unclassified Anaerolineae). In summary, our findings suggest that HNA and LNA cell routine enumeration, along with the trained model, can derive a fast approach to predict the AnMBR performance.

42 ENGINEERING↗
DOE OSTI2022

Delineating Variabilities of Groundwater Level Prediction Across the Agriculturally Intensive Transboundary Aquifers of South Asia

We report the groundwater depletion in South Asia’s Himalayan, transboundary Indus-Ganges-Brahmaputra-Meghna (IGBM) rivers basin is among the highest globally. Given the high irrigation demand and population, groundwater sustainability requires an improved understanding of groundwater systems for the accurate prediction of groundwater levels (GWLs). However, the prediction of groundwater system behaviors is a significant challenge since it is dominated by spatiotemporal and subsurface depth-dependent drivers. Earlier studies that address the challenges are mainly based on the short spatial and temporal extent and/or do not separate the renewable (i.e., shallow) vs nonrenewable (i.e., deeper) groundwater signals. Here, we first identified the variable importance of spatial and depth-dependent drivers on GWL in the IGBM basin. Our results indicate a greater influence of anthropogenic factors (i.e., widespread pumping and increased population) in most parts of the IGBM basin, except in the precipitation-dominated basin of the Brahmaputra. Our next purpose was to delineate a multifactorial approach for GWL prediction using the two most used machine learning models (i.e., support vector machine and feed-forward neural network) in the literature. In general, the machine learning model outputs show a good match in comparison to the GWL from the observation wells (n = 2303 distributed across India and Bangladesh) with some limitations in areas with increased groundwater irrigation. We separately compared the results from shallow (<35 m) and deep (>35 m) observation wells, emphasizing the significance of deep groundwater pumping. Our approach highlights the importance of spatiotemporal to multidepth factors in GWL prediction and can be adopted in other parts of the globe to predict GWLs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Robust predictions of specialized metabolism genes through machine learning

Plant specialized metabolism (SM) enzymes produce lineage-specific metabolites with important ecological, evolutionary, and biotechnological implications. Using Arabidopsis thaliana as a model, we identified distinguishing characteristics of SM and GM (general metabolism, traditionally referred to as primary metabolism) genes through a detailed study of features including duplication pattern, sequence conservation, transcription, protein domain content, and gene network properties. Analysis of multiple sets of benchmark genes revealed that SM genes tend to be tandemly duplicated, coexpressed with their paralogs, narrowly expressed at lower levels, less conserved, and less well connected in gene networks relative to GM genes. Although the values of each of these features significantly differed between SM and GM genes, any single feature was ineffective at predicting SM from GM genes. Using machine learning methods to integrate all features, a prediction model was established with a true positive rate of 87% and a true negative rate of 71%. In addition, 86% of known SM genes not used to create the machine learning model were predicted. We also demonstrated that the model could be further improved when we distinguished between SM, GM, and junction genes responsible for reactions shared by SM and GM pathways, indicating that topological considerations may further improve the SM prediction model. Application of the prediction model led to the identification of 1,220 A. thaliana genes with previously unknown functions, each assigned a confidence measure called an SM score, providing a global estimate of SM gene content in a plant genome.

data integration↗
DOE OSTI2021

A cross-study analysis of drug response prediction in cancer cell lines

Abstract To enable personalized cancer treatment, machine learning models have been developed to predict drug response as a function of tumor and drug features. However, most algorithm development efforts have relied on cross-validation within a single study to assess model accuracy. While an essential first step, cross-validation within a biological data set typically provides an overly optimistic estimate of the prediction performance on independent test sets. To provide a more rigorous assessment of model generalizability between different studies, we use machine learning to analyze five publicly available cell line-based data sets: National Cancer Institute 60, ancer Therapeutics Response Portal (CTRP), Genomics of Drug Sensitivity in Cancer, Cancer Cell Line Encyclopedia and Genentech Cell Line Screening Initiative (gCSI). Based on observed experimental variability across studies, we explore estimates of prediction upper bounds. We report performance results of a variety of machine learning models, with a multitasking deep neural network achieving the best cross-study generalizability. By multiple measures, models trained on CTRP yield the most accurate predictions on the remaining testing data, and gCSI is the most predictable among the cell line data sets included in this study. With these experiments and further simulations on partial data, two lessons emerge: (1) differences in viability assays can limit model generalizability across studies and (2) drug diversity, more than tumor diversity, is crucial for raising model generalizability in preclinical screening.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Deep Learning-Based Weather-Related Power Outage Prediction with Socio-Economic and Power Infrastructure Data

This paper presents a deep learning-based approach for hourly power outage probability prediction within census tracts encompassing a utility company's service territory. Two distinct deep learning models, conditional Multi-Layer Perceptron (MLP) and unconditional MLP, were developed to forecast power outage probabilities, leveraging a rich array of input features gathered from publicly available sources including weather data, weather station locations, power infrastructure maps, socio-economic and demographic statistics, and power outage records. Given a one-hour-ahead weather forecast, the models predict the power outage probability for each census tract, taking into account both the weather prediction and the location's characteristics. The deep learning models employed different loss functions to optimize prediction performance. Our experimental results underscore the significance of socio-economic factors in enhancing the accuracy of power outage predictions at the census tract level.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Genome‐wide association and genomic prediction for yield and component traits of Miscanthus sacchariflorus

Abstract Accelerating biomass improvement is a major goal of Miscanthus breeding. The development and implementation of genomic‐enabled breeding tools, like marker‐assisted selection (MAS) and genomic selection, has the potential to improve the efficiency of Miscanthus breeding. The present study conducted genome‐wide association (GWA) and genomic prediction of biomass yield and 14 yield‐components traits in Miscanthus sacchariflorus . We evaluated a diversity panel with 590 accessions of M. sacchariflorus grown across 4 years in one subtropical and three temperate locations and genotyped with 268,109 single‐nucleotide polymorphisms (SNPs). The GWA study identified a total of 835 significant SNPs and 674 candidate genes across all traits and locations. Of the significant SNPs identified, 280 were localized in mapped quantitative trait loci intervals and proximal to SNPs identified for similar traits in previously reported Miscanthus studies, providing additional support for the importance of these genomic regions for biomass yield. Our study gave insights into the genetic basis for yield‐component traits in M. sacchariflorus that may facilitate marker‐assisted breeding for biomass yield. Genomic prediction accuracy for the yield‐related traits ranged from 0.15 to 0.52 across all locations and genetic groups. Prediction accuracies within the six genetic groupings of M. sacchariflorus were limited due to low sample sizes. Nevertheless, the Korea/NE China/Russia ( N = 237) genetic group had the highest prediction accuracy of all genetic groups (ranging 0.26–0.71), suggesting that with adequate sample sizes, there is strong potential for genomic selection within the genetic groupings of M. sacchariflorus . This study indicated that MAS and genomic prediction will likely be beneficial for conducting population‐improvement of M. sacchariflorus .

09 BIOMASS FUELS↗
DOE OSTI2022

Data-Enabled Predictive Control for Building HVAC Systems

Model predictive control is widely used as a control technology for the computation of optimal control inputs of building heating, ventilating, and air conditioning (HVAC) systems. However, both the benefits and widespread adoption of model predictive control (MPC) are hindered by the effort of model creation, calibration, and accuracy of the predictions. In this paper, we apply the data-enabled predictive control (DeePC) algorithm for designing controls for building HVAC systems. The algorithm solely depends on input/output data from the system to predict future state trajectories without the need for system identification. The algorithm relies on the idea that a vector space of all input–output trajectories of a discrete-time linear time-invariant (LTI) system is spanned by time-shifts of a single measured trajectory, given the input signal is persistently exciting. Closed-loop simulations using EnergyPlus are performed to demonstrate the approach. The simulated building modeled in EnergyPlus is a modified commercial large office prototype building served by an air handling unit-variable air volume HVAC system. Temperature setpoints of zones are used as control variables to minimize the HVAC energy cost of the building considering a time-of-use electricity rate structure. Furthermore, sensitivity analysis is conducted to gain insights into the effect of parameter tuning on DeePC performance. Simulation results are used to illustrate the performance of the algorithm and compare the algorithm with model-based MPC and occupancy-based setpoint controller. Overall, DeePC achieves similar performance compared to MPC for lower engineering effort.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Simultaneously improving accuracy and computational cost under parametric constraints in materials property prediction tasks

Abstract Modern data mining techniques using machine learning (ML) and deep learning (DL) algorithms have been shown to excel in the regression-based task of materials property prediction using various materials representations. In an attempt to improve the predictive performance of the deep neural network model, researchers have tried to add more layers as well as develop new architectural components to create sophisticated and deep neural network models that can aid in the training process and improve the predictive ability of the final model. However, usually, these modifications require a lot of computational resources, thereby further increasing the already large model training time, which is often not feasible, thereby limiting usage for most researchers. In this paper, we study and propose a deep neural network framework for regression-based problems comprising of fully connected layers that can work with any numerical vector-based materials representations as model input. We present a novel deep regression neural network, iBRNet, with branched skip connections and multiple schedulers, which can reduce the number of parameters used to construct the model, improve the accuracy, and decrease the training time of the predictive model. We perform the model training using composition-based numerical vectors representing the elemental fractions of the respective materials and compare their performance against other traditional ML and several known DL architectures. Using multiple datasets with varying data sizes for training and testing, We show that the proposed iBRNet models outperform the state-of-the-art ML and DL models for all data sizes. We also show that the branched structure and usage of multiple schedulers lead to fewer parameters and faster model training time with better convergence than other neural networks. Scientific contribution: The combination of multiple callback functions in deep neural networks minimizes training time and maximizes accuracy in a controlled computational environment with parametric constraints for the task of materials property prediction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Accuracy of Genomic Prediction for Foliar Terpene Traits in Eucalyptus polybractea

Unlike agricultural crops, most forest species have not had millennia of improvement through phenotypic selection, but can contribute energy and material resources and possibly help alleviate climate change. Yield gains similar to those achieved in agricultural crops over millennia could be made in forestry species with the use of genomic methods in a much shorter time frame. Here we compare various methods of genomic prediction for eight traits related to foliar terpene yield in Eucalyptus polybractea , a tree grown predominantly for the production of Eucalyptus oil. The genomic markers used in this study are derived from shallow whole genome sequencing of a population of 480 trees. We compare the traditional pedigree-based additive best linear unbiased predictors (ABLUP), genomic BLUP (GBLUP), BayesB genomic prediction model, and a form of GBLUP based on weighting markers according to their influence on traits (BLUP|GA). Predictive ability is assessed under varying marker densities of 10,000, 100,000 and 500,000 SNPs. Our results show that BayesB and BLUP|GA perform best across the eight traits. Predictive ability was higher for individual terpene traits, such as foliar α-pinene and 1,8-cineole concentration (0.59 and 0.73, respectively), than aggregate traits such as total foliar oil concentration (0.38). This is likely a function of the trait architecture and markers used. BLUP|GA was the best model for the two biomass related traits, height and 1 year change in height (0.25 and 0.19, respectively). Predictive ability increased with marker density for most traits, but with diminishing returns. The results of this study are a solid foundation for yield improvement of essential oil producing eucalypts. New markets such as biopolymers and terpene-derived biofuels could benefit from rapid yield increases in undomesticated oil-producing species.

54 ENVIRONMENTAL SCIENCES↗