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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Characterization of Extremes and Compound Impacts: Applications of Machine Learning and Interpretable Neural Networks

Focal Area: This white paper responds to Focal area III by exploring data fusion, learning and explainable AI methods in characterizing hydrological extremes and interconnections. It also addresses Focal area II by using probabilistic AI and ensemble ML for predicting extremes and compound extremes. Science Challenge: A key question associated with the integrated water (or hydrological) cycle grand challenge in the Earth and Environmental Systems Sciences Division (EESSD) strategic plan, is how the frequency and intensity of hydrological events will change. Prediction of the tail behavior (extremes) of the hydrological cycle is especially challenging, because of their stochasticity and low probability. These extreme events and their compound impacts have significant societal and economic consequences. It is anticipated for the next-generation Earth System models (ESMs), that model predictability of the water cycle will improve with increased resolution (e.g., regionally refined E3SM), advanced software and computational architectures, and improved model physics based on the data from ARM measurements and high-fidelity models. However, the challenges for predictability of low-probability high-impact extreme events will unlikely be alleviated with conventional modeling and data-driven approaches, as ESMs are calibrated largely for capturing the high-frequency mean climate states. Recent AI and ML applications have shown great potential in quantifying well-defined climate extremes (e.g., supervised learning of tropical cyclones/atmospheric rivers by ClimateNet1) but few efforts are dedicated to compound events, extreme drivers and uncertainty estimation. We envision the opportunity to develop and apply ML and interpretable AI methods extended on the existing efforts, specifically, for: (1) identification of compound extremes, (2) diagnosing drivers of extremes, (3) bias correction in extreme predictions and (4) probabilistic modeling of extremes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Robust and scalable uncertainty estimation with conformal prediction for machine-learned interatomic potentials

Abstract Uncertainty quantification (UQ) is important to machine learning (ML) force fields to assess the level of confidence during prediction, as ML models are not inherently physical and can therefore yield catastrophically incorrect predictions. Established a-posteriori UQ methods, including ensemble methods, the dropout method, the delta method, and various heuristic distance metrics, have limitations such as being computationally challenging for large models due to model re-training. In addition, the uncertainty estimates are often not rigorously calibrated. In this work, we propose combining the distribution-free UQ method, known as conformal prediction (CP), with the distances in the neural network’s latent space to estimate the uncertainty of energies predicted by neural network force fields. We evaluate this method (CP+latent) along with other UQ methods on two essential aspects, calibration, and sharpness, and find this method to be both calibrated and sharp under the assumption of independent and identically-distributed (i.i.d.) data. We show that the method is relatively insensitive to hyperparameters selected, and test the limitations of the method when the i.i.d. assumption is violated. Finally, we demonstrate that this method can be readily applied to trained neural network force fields with traditional and graph neural network architectures to obtain estimates of uncertainty with low computational costs on a training dataset of 1 million images to showcase its scalability and portability. Incorporating the CP method with latent distances offers a calibrated, sharp and efficient strategy to estimate the uncertainty of neural network force fields. In addition, the CP approach can also function as a promising strategy for calibrating uncertainty estimated by other approaches.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Emulation With Uncertainty Quantification of Regional Sea‐Level Change Caused by the Antarctic Ice Sheet

Abstract Projecting regional sea‐level change under various climate‐change scenarios typically involves running forward simulations of the Earth's gravitational, rotational and deformational (GRD) response to ice‐mass change, which requires substantial computational cost if applied to probabilistic frameworks requiring thousands to millions of samples. Here we build emulators of regional sea‐level change at 27 coastal locations, due to the GRD effects associated with future Antarctic Ice Sheet mass change over the 21st century. The emulators are evaluated against a numerical sea‐level model applied to an ensemble of ice‐sheet model simulations of the Antarctic Ice Sheet through 2100. We build a physics‐based emulator using a recent sensitivity kernel approach and compare it to machine learning based emulators (neural network and conditional variational autoencoder methods). In order to quantify uncertainty, we derive well‐calibrated prediction intervals for regional sea‐level change via split‐conformal inference and linear regression, and show that Monte Carlo dropout does not yield well‐calibrated uncertainties in this instance. We also demonstrate substantial gains in computational efficiency using both the physics‐based emulator and neural networks in comparison to the numerical model for the complete regional sea‐level solution. Overall, we find the physics‐based emulator modestly outperforms the machine learning emulators for this problem.

58 GEOSCIENCES↗
DOE OSTI2023

Study of Overfitting by Machine Learning Methods Using Generalization Equations

The training error of Machine Learning (ML) methods has been extensively used for performance assessment, and its low values have been used as a main justification for complex methods such as estimator fusion and ensembles, and hyper parameter tuning. We present two practical cases where independent tests indicate that the low training error is more of a reflection of over-fitting rather than the generalization ability. We derive a generic form of the generalization equations that separates the training error terms of ML methods from their epistemic terms that correspond to approximation and learnability properties. It provides a framework to separately account for both terms to ensure an overall high generalization performance. For regression estimation tasks, we derive conditions for performance enhancements achieved by hyper parameter tuning, and fusion and ensemble methods over their constituent methods. We present experimental measurements and ML estimates that illustrate the analytical results for the throughput profile estimation of a data transport infrastructure.

Rao, Nageswara↗
DOE OSTI2022

CANShield: Signal-based Intrusion Detection for Controller Area Networks

Modern vehicles rely on complex cyber-physical systems made up of hundreds of electronic control units (ECUs) connected through controller area network (CAN) buses. However, the CAN bus attack surface is increasing due to advanced features in automobiles, making it prone to injection attacks. The ordinary injection attacks disrupt the typical timing properties of the CAN data stream, and the rule-based intrusion detection systems (IDS) can easily detect them. However, advanced attackers can inject false data to the signal level, maintaining the regular pattern/frequency of the CAN messages. Such attacks can bypass the rule-based IDS or any anomaly-based IDS built on binary payload data. To make the vehicles robust against such intelligent attacks, we propose CANShield, a signal-based intrusion detection framework for the CAN bus that consists of three modules. A data preprocessing module handles the high-dimensional CAN data stream at the signal level and make them suitable for any machine learning model. A data analyzer module consists of multiple deep autoencoder networks, each analyzing the time series data from a different perspective. Finally, an attack detection module uses an ensemble method to make the final decision. Evaluation results on a standard signal-based dataset show the effectiveness of the CANShield in detecting five advanced attacks.

Shahriar, Md Hasan↗
DOE OSTI2020

Comparison of machine learning techniques to optimize the analysis of plutonium surrogate material via a portable LIBS device

The utilization of machine learning techniques has become commonplace in the analysis of optical emission spectra. These methods are often limited to variants of principal components analysis (PCA), partial-least squares (PLS), and artificial neural networks (ANNs). A plethora of other techniques exist and are well established in the world of data science, yet are seldom investigated for their use in spectroscopic problems. In this study, machine learning techniques were used to analyze optical emission spectra of laser-induced plasma from ceria pellets doped with silicon in order to predict silicon content. Additionally, a boosted regression ensemble model was created, and its predictive accuracy was compared to that of traditional PCA, PLS, and ANN regression models. Boosted regression tree ensembles yielded fits with R-squared (R2) values as high as 0.964 and mean-squared errors of prediction (MSEPs) as low as 0.074, providing the most accurate predictive model. Neural networks performed with slightly lower R2 values and higher MSEPs compared to the ensemble methods, thus indicating susceptibility to overfitting.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

AL4GAP: Active learning workflow for generating DFT-SCAN accurate machine-learning potentials for combinatorial molten salt mixtures

Machine learning interatomic potentials have emerged as a powerful tool for bypassing the spatiotemporal limitations of ab initio simulations, but major challenges remain in their efficient parameterization. We present AL4GAP, an ensemble active learning software workflow for generating multicomposition Gaussian approximation potentials (GAP) for arbitrary molten salt mixtures. The workflow capabilities include: (1) setting up user-defined combinatorial chemical spaces of charge neutral mixtures of arbitrary molten mixtures spanning 11 cations (Li, Na, K, Rb, Cs, Mg, Ca, Sr, Ba and two heavy species, Nd, and Th) and 4 anions (F, Cl, Br, and I), (2) configurational sampling using low-cost empirical parameterizations, (3) active learning for down-selecting configurational samples for single point density functional theory calculations at the level of Strongly Constrained and Appropriately Normed (SCAN) exchange-correlation functional, and (4) Bayesian optimization for hyperparameter tuning of two-body and many-body GAP models. Here, we apply the AL4GAP workflow to showcase high throughput generation of five independent GAP models for multicomposition binary-mixture melts, each of increasing complexity with respect to charge valency and electronic structure, namely: LiCl–KCl, NaCl–CaCl 2 , KCl–NdCl 3 , CaCl 2 –NdCl 3 , and KCl–ThCl 4 . Our results indicate that GAP models can accurately predict structure for diverse molten salt mixture with density functional theory (DFT)-SCAN accuracy, capturing the intermediate range ordering characteristic of the multivalent cationic melts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A neural network for determination of latent dimensionality in Nonnegative Matrix Factorization

Non-negative Matrix Factorization (NMF) has proven to be a powerful unsupervised learning method for uncovering hidden features in complex and noisy datasets with applications in data mining, text recognition, dimension reduction, face recognition, anomaly detection, blind source separation, and many other fields. An important input for NMF is the latent dimensionality of the data, that is, the number of hidden features, K, present in the explored dataset. Unfortunately, and this quantity is rarely known a priori. The existing methods for determining latent dimensionality, such as Automatic Relevance Determination (ARD), are mostly heuristic and utilize different characteristics to estimate the number of hidden features. However, all of them require human presence to make a final determination of K. Here we utilize a supervised machine learning approach in combination with a recent method for model determination, called NMFk, to determine the number of hidden features automatically. NMFk performs a set of NMF simulations on an ensemble of matrices, obtained by bootstrapping the initial dataset, and estimates which K produces stable groups of latent features that reconstruct the initial dataset well. We then train a Multi-Layter Perceptron (MLP) classifier network to determine the correct number of latent features utilizing the statistics and characteristics of the NMF solution, obtained from NMFk. In order to train the MLP classifier, a training set of 58,660 matrices with predetermined latent features were factorized with NMFk. The MLP classifier in conjunction with NMFk maintains a greater than 95% success rate when applied to a held out test set. Additionally, when applied to two well-known benchmark datasets, the swimmer and MIT face data, NMFk/MLP correctly recovers the established number of hidden features. Finally, we compare the accuracy of our method to the ARD, AIC and Stability-based methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine/C 60 Organic Photovoltaic System

The arrangement of organic molecules at the donor-acceptor interface in an organic photovoltaic (OPV) cell can have a strong effect on the generation of charge carriers and thereby cell performance. In this paper, we report the molecular-level exploration of the ensemble of interfacial donor-acceptor pair geometries and the charge-transfer (CT) rates to which they give rise. Our approach combines molecular-dynamics simulations, electronic structure calculations, machine learning, and rate theory. This approach is applied to the boron subphthalocyanine chloride (donor) and C 60 (acceptor) OPV system. In this work we find that the interface is dominated by a previously unreported donor-acceptor pair edge geometry, which contributes significantly to device performance in a manner that depends on the initial conditions. Quantitative relations between the morphology and CT rates are established, which can be used to advance the design of more efficient OPV devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Plasma confinement state classification in fusion power plants: Profile reflectometer and ensemble diagnostics

As Fusion Pilot Plants (FPPs) are increasingly viewed as within reach, many engineering challenges remain. Not many diagnostics are expected to be available in a reactor environment. Survivability, maintainability, and limited port space substantially restrict the number of FPP-relevant diagnostics. One remaining challenge is developing tools and devices to extract plasma state information necessary for controlling an FPP from a limited subset of diagnostics. This work is part of an overarching project to address this challenge. The specific diagnostic subset to be used in FPPs is still under debate. We take the approach of developing machine-learning-based tools for different significant plasma state parameters, using already known FPP-viable diagnostics. Previously we developed a plasma confinement mode classifier utilizing the Electron Cyclotron Emission (ECE) diagnostic. Here, we expand on this by developing a Profile Reflectometer (PR) based classifier with 97% test accuracy, and an ensemble model that combines the ECE and PR models into a single model, achieving 99% test accuracy.

Clark, Randall [Univ. of California, San Diego, CA↗
DOE OSTI2021

Machine-learning accelerated geometry optimization in molecular simulation

Geometry optimization is an important part of both computational materials and surface science because it is the path to finding ground state atomic structures and reaction pathways. These properties are used in the estimation of thermodynamic and kinetic properties of molecular and crystal structures. This process is slow at the quantum level of theory because it involves an iterative calculation of forces using quantum chemical codes such as density functional theory (DFT), which are computationally expensive and which limit the speed of the optimization algorithms. It would be highly advantageous to accelerate this process because then one could do either the same amount of work in less time or more work in the same time. Here, we provide a neural network (NN) ensemble based active learning method to accelerate the local geometry optimization for multiple configurations simultaneously. We illustrate the acceleration on several case studies including bare metal surfaces, surfaces with adsorbates, and nudged elastic band for two reactions. In all cases, the accelerated method requires fewer DFT calculations than the standard method. In addition, we provide an Atomic Simulation Environment (ASE)-optimizer Python package to make the usage of the NN ensemble active learning for geometry optimization easier.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Laser Wakefield Accelerator modelling with Variational Neural Networks

A machine learning model was created to predict the electron spectrum generated by a GeV-class laser wakefield accelerator. The model was constructed from variational convolutional neural networks, which mapped the results of secondary laser and plasma diagnostics to the generated electron spectrum. An ensemble of trained networks was used to predict the electron spectrum and to provide an estimation of the uncertainty of that prediction. It is anticipated that this approach will be useful for inferring the electron spectrum prior to undergoing any process that can alter or destroy the beam. In addition, the model provides insight into the scaling of electron beam properties due to stochastic fluctuations in the laser energy and plasma electron density.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Machine Learning with Gradient-Based Optimization of Nuclear Waste Vitrification with Uncertainties and Constraints

Gekko is an optimization suite in Python that solves optimization problems involving mixed-integer, nonlinear, and differential equations. The purpose of this study is to integrate common Machine Learning (ML) algorithms such as Gaussian Process Regression (GPR), support vector regression (SVR), and artificial neural network (ANN) models into Gekko to solve data based optimization problems. Uncertainty quantification (UQ) is used alongside ML for better decision making. These methods include ensemble methods, model-specific methods, conformal predictions, and the delta method. An optimization problem involving nuclear waste vitrification is presented to demonstrate the benefit of ML in this field. ML models are compared against the current partial quadratic mixture (PQM) model in an optimization problem in Gekko. GPR with conformal uncertainty was chosen as the best substitute model as it had a lower mean squared error of 0.0025 compared to 0.018 and more confidently predicted a higher waste loading of 37.5 wt% compared to 34 wt%. The example problem shows that these tools can be used in similar industry settings where easier use and better performance is needed over classical approaches. Future works with these tools include expanding them with other regression models and UQ methods, and exploration into other optimization problems or dynamic control.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

An Observationally Trained Markov Model for MJO Propagation

A Markovian stochastic model is developed for studying the propagation of the Madden-Julian Oscillation (MJO). This model represents the daily changes in real time multivariate MJO (RMM) indices as random functions of their current state and background conditions. The probability distribution function of the RMM changes is obtained using a machine learning algorithm trained to maximize MJO forecast skills using observed daily indices of RMM and different modes of variability. Skillful forecasts are obtained for lead times between 8 and 27 days. Large ensemble simulations by the stochastic model show that with monsoonal changes in the background state, MJO propagation across the Maritime Continent (MC) is most likely to be disrupted in boreal spring and summer when MJO events propagate from favorable conditions over the Indian Ocean to unfavorable ones over the MC, and predictability is higher during spring and summer when MJO activity is away from the MC region.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Ensemble flow reconstruction in the atmospheric boundary layer from spatially limited measurements through latent diffusion models

Due to costs and practical constraints, field campaigns in the atmospheric boundary layer typically only measure a fraction of the atmospheric volume of interest. Machine learning techniques have previously successfully reconstructed unobserved regions of flow in canonical fluid mechanics problems and two-dimensional geophysical flows, but these techniques have not yet been demonstrated in the three-dimensional atmospheric boundary layer. Here, we conduct a numerical analogue of a field campaign with spatially limited measurements using large-eddy simulation. We pose flow reconstruction as an inpainting problem, and reconstruct realistic samples of turbulent, three-dimensional flow with the use of a latent diffusion model. The diffusion model generates physically plausible turbulent structures on larger spatial scales, even when input observations cover less than 1% of the volume. Through a combination of qualitative visualization and quantitative assessment, we demonstrate that the diffusion model generates meaningfully diverse samples when conditioned on just one observation. These samples successfully serve as initial conditions for a large-eddy simulation code. We find that diffusion models show promise and potential for other applications for other turbulent flow reconstruction problems.

17 WIND ENERGY↗
NASA NTRS2022

Estimating groundwater use and demand in arid Kenya through assimilation of satellite data and in-situ sensors with machine learning toward drought early action

Groundwater is an important source of water for people, livestock, and agriculture during drought in the Horn of Africa. In this work, areas of high groundwater use and demand in drought-prone Kenya were identified and forecasted prior to the dry season. Estimates of groundwater use were extended from a sentinel network of 69 in-situ sensored mechanical boreholes to the region with satellite data and a machine learning model. The sensors contributed 756 site-month observations from June 2017 to September 2021 for model building and validation at a density of approximately one sensor per 3700 sq.km. An ensemble of 19 parameterized algorithms was informed by features including satellite-derived precipitation, surface water availability, vegetation indices, hydrologic land surface modeling, and site characteristics to dichotomize high groundwater pump utilization. Three operational definitions of high demand on groundwater infrastructure were considered: 1) mechanical runtime of pumps greater than a quarter of a day (6+ hr) and daily per capita volume extractions indicative of 2) domestic water needs (35+ L), and 3) intermediate needs including livestock (75+ L). Gridded interpolation of localized groundwater use and demand was provided from 2017 to 2020 and forecasted for the 2021 dry season, June–September 2021. Cross-validated skill for contemporary estimates of daily pump runtime and daily volume extraction to meet domestic and intermediate water needs was 68%, 69%, and 75%, respectively. Forecasts were externally validated with an accuracy of at least 56%, 70%, or 72% for each groundwater use definition. The groundwater maps are accessible to stakeholders including the Kenya National Drought Management Authority (NDMA) and the Famine Early Warning Systems Network (FEWS NET). These maps represent the first operational spatially-explicit sub-seasonal to seasonal (S2S) estimates of groundwater use and demand in the literature. Knowledge of historical and forecasted groundwater use is anticipated to improve decision-making and resource allocation for a range of early warning early action applications.

Katie Fankhauser↗
DOE OSTI2022

Distilling Knowledge from Ensembles of Cluster-Constrained-Attention Multiple-Instance Learners for Whole Slide Image Classification

The peculiar nature of whole slide imaging (WSI), digitizing conventional glass slides to obtain multiple high resolution images which capture microscopic details of a patient’s histopathological features, has garnered increased interest from the computer vision research community over the last two decades. Given the unique computational space and time complexity inherent to gigapixel-size whole slide image data, researchers have proposed novel machine learning algorithms to aid in the performance of diagnostic tasks in clinical pathology. One effective algorithm represents a Whole slide image as a bag of smaller image patches, which can be represented as low-dimension image patch embeddings. Weakly supervised deep-learning methods, such as cluster-constrained-attention multiple instance learning (CLAM), have shown promising results when combined with image patch embeddings. While traditional ensemble classifiers yield improved task performance, such methods come with a steep cost in model complexity. Through knowledge distillation, it is possible to retain some performance improvements from an ensemble, while minimizing costs to model complexity. In this work, we implement a weakly supervised ensemble using clustering-constrained-attention multiple-instance learners (CLAM), which uses attention and instance-level clustering to identify task salient regions and feature extraction in whole slides. By applying logit-based and attention-based knowledge distillation, we show it is possible to retain some performance improvements resulting from the ensemble at zero cost to model complexity.

Alamudun, Folami↗
NASA NTRS2017

Weather Impact on Airport Arrival Meter Fix Throughput

Time-based flow management provides arrival aircraft schedules based on arrival airport conditions, airport capacity, required spacing, and weather conditions. In order to meet a scheduled time at which arrival aircraft can cross an airport arrival meter fix prior to entering the airport terminal airspace, air traffic controllers make regulations on air traffic. Severe weather may create an airport arrival bottleneck if one or more of airport arrival meter fixes are partially or completely blocked by the weather and the arrival demand has not been reduced accordingly. Under these conditions, aircraft are frequently being put in holding patterns until they can be rerouted. A model that predicts the weather impacted meter fix throughput may help air traffic controllers direct arrival flows into the airport more efficiently, minimizing arrival meter fix congestion. This paper presents an analysis of air traffic flows across arrival meter fixes at the Newark Liberty International Airport (EWR). Several scenarios of weather impacted EWR arrival fix flows are described. Furthermore, multiple linear regression and regression tree ensemble learning approaches for translating multiple sector Weather Impacted Traffic Indexes (WITI) to EWR arrival meter fix throughputs are examined. These weather translation models are developed and validated using the EWR arrival flight and weather data for the period of April-September in 2014. This study also compares the performance of the regression tree ensemble with traditional multiple linear regression models for estimating the weather impacted throughputs at each of the EWR arrival meter fixes. For all meter fixes investigated, the results from the regression tree ensemble weather translation models show a stronger correlation between model outputs and observed meter fix throughputs than that produced from multiple linear regression method.

Machine Learning Model.↗