Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Machine Learning Models”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Detecting Arsenic Contamination Using Satellite Imagery and Machine Learning

Arsenic, a potent carcinogen and neurotoxin, affects over 200 million people globally. Current detection methods are laborious, expensive, and unscalable, being difficult to implement in developing regions and during crises such as COVID-19. This study attempts to determine if a relationship exists between soil’s hyperspectral data and arsenic concentration using NASA’s Hyperion satellite. It is the first arsenic study to use satellite-based hyperspectral data and apply a classification approach. Four regression machine learning models are tested to determine this correlation in soil with bare land cover. Raw data are converted to reflectance, problematic atmospheric influences are removed, characteristic wavelengths are selected, and four noise reduction algorithms are tested. The combination of data augmentation, Genetic Algorithm, Second Derivative Transformation, and Random Forest regression (R 2 =0.840 and normalized root mean squared error (re-scaled to [0,1]) = 0.122) shows strong correlation, performing better than past models despite using noisier satellite data (versus lab-processed samples). Three binary classification machine learning models are then applied to identify high-risk shrub-covered regions in ten U.S. states, achieving strong accuracy (=0.693) and F1-score (=0.728). Overall, these results suggest that such a methodology is practical and can provide a sustainable alternative to arsenic contamination detection.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2021

Predicting Energetics Materials’ Crystalline Density from Chemical Structure by Machine Learning

To expedite new molecular compound development, a long-sought goal within the chemistry community has been to predict molecules’ bulk properties of interest a priori to synthesis from a chemical structure alone. In this work, we demonstrate that machine learning methods can indeed be used to directly learn the relationship between chemical structures and bulk crystalline properties of molecules, even in the absence of any crystal structure information or quantum mechanical calculations. We focus specifically on a class of organic compounds categorized as energetic materials called high explosives (HE) and predicting their crystalline density. An ongoing challenge within the chemistry machine learning community is deciding how best to featurize molecules as inputs into machine learning models—whether expert handcrafted features or learned molecular representations via graph-based neural network models—yield better results and why. We evaluate both types of representations in combination with a number of machine learning models to predict the crystalline densities of HE-like molecules curated from the Cambridge Structural Database, and we report the performance and pros and cons of our methods. Our message passing neural network (MPNN) based models with learned molecular representations generally perform best, outperforming current state-of-the-art methods at predicting crystalline density and performing well even when testing on a data set not representative of the training data. However, these models are traditionally considered black boxes and less easily interpretable. Here, to address this common challenge, we also provide a comparison analysis between our MPNN-based model and models with fixed feature representations that provides insights as to what features are learned by the MPNN to accurately predict density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Lunar Browser Utilization of Machine Learning for Trajectory Solution Production

This paper describes the application of machine learning tools to produce Earth-Moon spacecraft trajectories with applications to NASA’s Commercial Lunar Payload Services (CLPS) and Artemis Human Landing System (HLS) programs. Existing trajectory solutions are used to train and test machine learning models to predict essential details of a trajectory sequence from Earth-launch to Low-Lunar Orbit, populating a database of solutions with future launch dates. The machine learning model will implement hyperparameter optimization for further re-training to improve model performance. Accurate predictive models decrease the time required to produce solutions and are readily implemented in the Lunar Browser tool.

Trajectory Design↗
DOE OSTI2021

An adaptive adversarial domain adaptation approach for corn yield prediction

Recently, statistical machine learning and deep learning methods have been widely explored for corn yield prediction. Though successful, machine learning models generated within a specific spatial domain often lose their validity when directly applied to new regions. To address this issue, we designed an unsupervised adaptive domain adversarial neural network (ADANN). Specifically, through domain adversarial training, the ADANN model reduced the impact of domain shift by projecting data from different domains into the same subspace. Also, the ADANN model was designed to be trained in an adaptive way, which guaranteed the model can learn the domain-invariant features and perform accurate yield prediction simultaneously. Informative variables including time-series vegetation indices and sequential weather observations were first collected from multiple data sources and aggregated to the county level. Then, we trained the ADANN model with the extracted features and corresponding reported county-level corn yield from the U.S. Department of Agriculture (USDA). Finally, the trained model was evaluated in four testing years 2016–2019. The U.S. corn belt was used as the study area and counties under study were grouped into two diverse ecological regions. Overall, the experimental results showed that the developed ADANN model had better performance than three other state-of-the-art machine learning models in both local experiments (train and test in the same region) and transfer experiments (train and test in different regions). As the first study using adversarial learning for crop yield prediction, this research demonstrates a novel solution for improving model transferability on crop yield prediction.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRSDate not supplied

A Knowledge Graph Framework for Organizing Heterogeneous Datasets for Utilization in Classical and Quantum Computing: Current Challenges and Future Directions

"The escalating impact of climate change induced extreme weather events in urban, suburban, and rural environments demands a rethink of how we have been using the single event-based or use-case-based knowledge graph models. The lack of representation in interaction within environmental variables found in literature led to the development of a novel framework that reflects the true nature of the interconnectedness in our environment. We propose an Environmental Interaction Knowledge Graph (EIKG) framework. This general EIKG framework works as the basis for interconnected environmental events by knitting interrelated events such as hurricanes leading to storm surges, which lead to flood events that could cause mudslides, landslides, etc., The cascading nature of one event leading to another related event in the environment requires an adequate understanding of each event using contextual information before conducting any data-driven analytics. This vision paper showcases how the EIKG:floods, EIKG:wildfire EIKG:landslides, etc, can be derived from a base case framework of EIKG as those individual events are interconnected with some common denominator variables. As an example, the precipitation variable is used in the flood case study as well as in the wildfire case study, as excessive precipitation levels lead to floods, and lack of precipitation leads to droughts and wildfires. We identify the precipitation variable as a “common-denominator-variable” in extreme weather events that play a key role in modeling the environment leading to different extreme weather events based on the variability of that variable (varying values where low precipitation leads to drought, and high values lead to floods). We use the insights gained from EIKG to conduct classical and Quantum Machine Learning (QML) based data analysis on the research questions developed. Our preliminary study shows how the Variational Quantum Classifier (VQC) and Quantum Support Vector Classifier (QSVC) are used along with the classical machine learning models to compare the model accuracies. Our study elaborates on how a quantitative analysis uses state-of-the-art machine learning techniques that include implementing both classical and quantum machine learning models and developing the knowledge graph. The EIKG is used to organize heterogeneous datasets and integrate the relations to case-specific extreme weather events such as floods. The study uses datasets such as county-to-country residential mobility data, socioeconomic datasets from the US Census Bureau, climate and weather-related Earth Observational data from NASA, and critical infrastructure data from the Homeland Infrastructure datasets."

Knowledge Graphs, Quantum Computing, Heterogenous ↗
DOE OSTI2025

Coupling flux balance analysis with reactive transport modeling through machine learning for rapid and stable simulation of microbial metabolic switching

Integrating genome-scale metabolic networks with reactive transport models (RTMs) provides a detailed description of the dynamic changes in microbial growth and metabolism. Despite promising demonstrations in the past, computational inefficiency has been pointed out as a critical issue to overcome because it requires repeated application of linear programming (LP) to obtain flux balance analysis (FBA) solutions in every time step and spatial grid. To address this challenge, we propose a new simulation method where we train and validate artificial neural networks (ANNs) using randomly sampled FBA solutions and incorporate the resulting surrogate FBA model (represented as algebraic equations) into RTMs as source/sink terms. We demonstrate the efficiency of our method via a case study of Shewanella oneidensis MR-1. During aerobic growth on lactate, S. oneidensis produces metabolic byproducts (such as pyruvate and acetate), which are subsequently consumed as alternative carbon sources when the preferred nutrients are depleted. To effectively simulate these complex dynamics, we used a cybernetic approach that models metabolic switches as the outcome of dynamic competition among multiple growth options. In both zero-dimensional batch and one-dimensional column configurations, the ANN-based surrogate models achieved substantial reduction of computational time by several orders of magnitude compared to the original LP-based FBA models. Moreover, the ANN models produced robust solutions without any special measures to prevent numerical instability. These developments significantly promote our ability to utilize genome-scale networks in complex, multi-physics, and multi-dimensional ecosystem modeling.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Data Assimilation with Machine Learning Surrogate Models: A Case Study with FourCastNet

Modern data-driven surrogate models for weather forecasting provide accurate short-term predictions but inaccurate and nonphysical long-term forecasts. This paper investigates online weather prediction using machine learning surrogates supplemented with partial and noisy observations. We empirically demonstrate and theoretically justify that, despite the long-time instability of the surrogates and the sparsity of the observations, filtering estimates can remain accurate in the long-time horizon. As a case study, we integrate the Fourier Forecasting Neural Network (FourCastNet), a weather surrogate model, within a variational data assimilation framework using partial, noisy ERA5 global reanalysis data from the European Centre for Medium-Range Weather Forecasts (ECMWF). Here, our results show that filtering estimates remain accurate over a year-long assimilation window and provide effective initial conditions for forecasting tasks, including extreme event prediction.

Data assimilation↗
DOE OSTI2023

Quantum Neural Networks: Issues, Training, and Applications

Our work in the field aims at explaining the limitations and expressive power of Quantum Machine Learning models, as well as finding feasible training algorithms that could be implemented in near-term Quantum Computers. The promise of Quantum Machine Learning is that by incorporating quantum effects, such as entanglement, into machine learning models researchers can improve model performance and understand more complex datasets. This pledge is particularly pronounced in the design of Quantum neural networks (QNNs), a promising framework for creating quantum algorithms, that promise to outperform classical models by combining the speedups of quantum computation with the widespread successes of deep learning. We show that applying this approach alone to quantum deep learning is problematic given that an excess of entanglement between the hidden and visible layers can destroy the predictive power of our QNN models. We address the barren plateau problem by suggesting the use of a generative, unbounded, nonlinear loss function with simple gradients. The loss function quantifies how much the quantum states generated by the QNNs differ from the data and the goal during training is to minimize it. Finally, we showcase how to use generative training to construct a "classical-quantum" neural network to accurately interpolate between the ground states of a Molecular Hamiltonian, a central question in Quantum Chemistry.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

Combining Earth System Modeling and Machine Learning to Investigate Volcanic Sulfate Deposition in Polar Ice Cores

Volcanic eruptions emit large amounts of sulfur dioxide (SO2), water, and other chemicals into the atmosphere, both in the troposphere and the stratosphere. Most of the SO2 is converted to sulfate aerosol, which is eventually deposited following long-range transport. The deposits from large eruptions are potentially detectable in ice cores, but there are many cases in which sulfate layers have not been linked to their source volcanoes. As volcanoes can act as significant shocks to the global climate system, we are interested in locating these eruptions in order to increase understanding of the volcanic record. To narrow down the search, we performed 140 simulations of volcanic eruptions using the GISS ModelE Earth system model. We varied the latitude, longitude, Julian day, plume top, plume bottom, and injected SO2 and H2O amounts using a Latin hypercube sampling approach, and analyzed correlations between these parameters and sulfate depositions at ice core sites in Antarctica and Greenland. Using machine learning and parameter estimation, we generated probability distributions and maximum likelihood estimates for the parameters given sulfate deposition data, which can predict latitude with some skill. We find that the volcano latitude and SO2 content are best correlated with sulfate depositions at each pole, while longitude, Julian day, and H2O have small or insignificant effects. Plume altitude and thickness are important because they determine how much of the SO2 is injected into the stratosphere, which has implications for sulfur transport and lifetimes.

Earth system models↗
DOE OSTI2020

Augmenting machine learning of energy landscapes with local structural information

We present a machine learning approach for accurately predicting formation energies of binary compounds in the context of crystal structure predictions. The success of any machine learning model depends significantly on the choice of representation used to encode the relevant physical information into machine-learnable data. We test different representation schemes based on partial radial and angular distribution functions (RDF+ADF) on Al–Ni and Cd–Te structures generated using our genetic algorithm for structure prediction. We observe a remarkable improvement in predictive accuracy upon transitioning from global to atom-centered representations, resulting in a threefold decrease in prediction errors. We show that a support vector regression model using a combination of atomic radial and angular distribution functions performs best at the formation energy prediction task, providing small root mean squared errors of 3.9 meV/atom and 10.9 meV/atom for Al–Ni and Cd–Te, respectively. We test the performance of our models against common traditional descriptors and find that RDF- and ADF-based representations significantly outperform many of those in the prediction of formation energies. The high accuracy of predictions makes our machine learning models great candidates for the exploration of energy landscapes.

Honrao, Shreyas J. (ORCID:0000000166155257)↗
NASA NTRSDate not supplied

A Machine Learning Approach to Predict Martensitic Transition Temperatures for Shape Memory Alloys

Shape memory alloys (SMAs) are a unique class of materials with several remarkable properties including shape recovery, superelasticity, etc. Especially important for many NASA applications is the ability to tune the martensitic phase transition temperature by varying the alloy composition. Nickel-titanium (NiTi) based alloys are the most widely studied of this class, with compositions involving ternary, quaternary, or higher additions being considered. Over the past several years, a significant database of SMA properties has been assembled by NASA researchers. Such a database is ideal for data science-based approaches including machine learning. We present results from a developed machine learning model capable of accurately predicting the transition temperature of SMAs across a wide range of compositions. Our model has the added benefit of interpretability and even provides confidence intervals for our predictions. This model will make rapid screening and design of new SMA materials possible. Predictions from the machine learning model can be validated by empirical and/or atomistic scale modeling.

Shreyas Honrao↗
DOE OSTI2023

Grey-box and ANN-based building models for multistep-ahead prediction of indoor temperature to implement model predictive control

Model-based predictive control (MPC) strategies for heating, ventilation, and air-conditioning (HVAC) systems present an opportunity to lower building energy consumption and operational costs. Such approaches rely on the development of a model to precisely forecast building thermal dynamics, such as room air temperature or heating/cooling rate, and make control-related decisions. The control-oriented modeling of building energy systems should be accurate in predicting indoor conditions and present low computational complexity. These features are the key challenge of implementing advanced control methods such as MPC. Extant studies on building modeling for MPC have focused on step-ahead forecasting techniques to forecast building thermal dynamics, while multistep-ahead forecasting is essential. Moreover, machine learning model suitable in case of the domain-based engineering expertise are also not available. To this aim, we perform a comparative analysis of the grey-box model based on a resistance-capacitance (RC) thermal network and a machine learning model composed of an artificial neural network (ANN) for multistep-ahead prediction of building thermal dynamics using current and historical data. Actual experimental data obtained from the Flexible Research Platform (FRP) in Oak Ridge National Laboratory (US) are used for estimation and validation purposes. The average root mean squared error (RMSE) of the grey-box and ANN models are 0.89 °C and 1.02°C, respectively. Finally, the results indicate that the grey-box model outperforms the ANN model in the considered validation periods in terms of accuracy and prediction stability.

42 ENGINEERING↗
DOE OSTI2025

Improving vertical detail in simulated temperature and humidity data using machine learning

Atmospheric models used for weather forecasting and climate predictions discretise the atmosphere onto a vertical grid. There are however atmospheric phenomena that occur on scales smaller than the thickness of those model layers. The formation of low-level clouds due to temperature inversions is an example. This leads to atmospheric models underestimating, or even missing, these clouds and their radiative effects. Using radiosonde observations as training data, a machine learning model is used to improve the vertical detail of modelled profiles of temperature and specific humidity. In addition, a physics-informed machine learning model is developed and compared to the traditional approach; showing improvements in the cloud fraction profiles calculated from its predictions. The vertically enhanced profiles also improve the representation of layers of convective inhibition and anomalous refractivity gradients. This work facilitates targeted improvements to the representation of certain atmospheric processes without the burden of increased memory and computational cost from increasing vertical resolution throughout the whole model.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Systems and methods for improved aircraft safety

Methods and system for improved aircraft safety are described herein. A machine learning model may be trained using historical flight data for a number of previously flown flights where an automation function autonomously disengaged. The trained machine learning model may be used to generate probabilistic alert rules. The probabilistic alert rules may be used by a computing device onboard an aircraft to provide contextual information to flight crew relating to engagement status for one or more automation functions of the aircraft.

Sherry, Lance↗
DOE OSTI2020

Adaptive PV Frequency Control Strategy Based on Real-time Inertia Estimation

The declining cost of solar Photovoltaics (PV) generation is driving its worldwide deployment. As conventional generation with large rotating masses is being replaced by renewable energy such as PV, the power system’s inertia will be affected. As a result, the system’s frequency may vary more dramatically in the case of a disturbance, and the frequency nadir may be low enough to trigger protection relays such as under-frequency load shedding. The existing frequency-watt function mandated in power inverters cannot provide grid frequency support in a loss-of-generation event, as PV plants usually do not have power reserves. Here, a novel adaptive PV frequency control strategy is proposed to reserve the minimum power required for grid frequency support. A machine learning model is trained to predict system frequency response under varying system conditions, and an adaptive allocation of PV headroom reserves is made based on the machine learning model as well as real-time system conditions including inertia. Case studies show the proposed control method meets the frequency nadir requirements using minimal power reserves compared to a fixed headroom control approach.

14 SOLAR ENERGY↗
DOE OSTI2022

Small Seismic Events in Oklahoma Detected and Located by Machine Learning–Based Models

A complete earthquake catalog is essential to understand earthquake nucleation and fault stress. Following the Gutenberg–Richter law, smaller, unseen seismic events dominate the earthquake catalog and are invaluable for revealing the fault state. The published earthquake catalogs, however, typically miss a significant number of small earthquakes. Part of the reason is due to a limitation of conventional algorithms, which can hardly extract small signals from background noise in a reliable and efficient way. To address this challenge, we utilized a machine learning method and developed new models to detect and locate seismic events. These models are efficient in processing a large amount of seismic data and extracting small seismic events. We applied our method to seismic data in Oklahoma, United States, and detected ~14 times more earthquakes compared with the standard Oklahoma Geological Survey catalog. The rich information contained in the new catalog helps better understand the induced earthquakes in Oklahoma.

58 GEOSCIENCES↗
DOE OSTI2025

Data Assimilation with Machine Learning Surrogate Models: A Case Study with FourCastNet

Modern data-driven surrogate models for weather forecasting provide accurate short-term predictions but inaccurate and nonphysical long-term forecasts. This paper investigates online weather prediction using machine learning surrogates supplemented with partial and noisy observations. We empirically demonstrate and theoretically justify that, despite the long-time instability of the surrogates and the sparsity of the observations, filtering estimates can remain accurate in the long-time horizon. As a case study, we integrate FourCastNet, a weather surrogate model, within a variational data assimilation framework using partial, noisy ERA5 data. Our results show that filtering estimates remain accurate over a year-long assimilation window and provide effective initial conditions for forecasting tasks, including extreme event prediction.

Adrian, Melissa [Univ. of Chicago, IL (United Stat↗
DOE OSTI2023

Adaptation Strategies Strongly Reduce the Future Impacts of Climate Change on Simulated Crop Yields

Abstract Simulations of crop yield due to climate change vary widely between models, locations, species, management strategies, and Representative Concentration Pathways (RCPs). To understand how climate and adaptation affects yield change, we developed a meta‐model based on 8703 site‐level process‐model simulations of yield with different future adaptation strategies and climate scenarios for maize, rice, wheat and soybean. We tested 10 statistical models, including some machine learning models, to predict the percentage change in projected future yield relative to the baseline period (2000–2010) as a function of explanatory variables related to adaptation strategy and climate change. We used the best model to produce global maps of yield change for the RCP4.5 scenario and identify the most influential variables affecting yield change using Shapley additive explanations. For most locations, adaptation was the most influential factor determining the projected yield change for maize, rice and wheat. Without adaptation under RCP4.5, all crops are expected to experience average global yield losses of 6%–21%. Adaptation alleviates this average projected loss by 1–13 percentage points. Maize was most responsive to adaptive practices with a projected mean yield loss of −21% [range across locations: −63%, +3.7%] without adaptation and −7.5% [range: −46%, +13%] with adaptation. For maize and rice, irrigation method and cultivar choice were the adaptation types predicted to most prevent large yield losses, respectively. When adaptation practices are applied, some areas are predicted to experience yield gains, especially at northern high latitudes. These results reveal the critical importance of implementing adequate adaptation strategies to mitigate the impact of climate change on crop yields.

54 ENVIRONMENTAL SCIENCES↗