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All sources NASA NTRS DOE OSTI

DOE OSTI2022

Comparing Calibration Algorithms for the Rapid Characterization of Pretreated Corn Stover Using Near-Infrared Spectroscopy

Rapid characterization of biomass composition is a key enabling technology for biorefineries—the ability to measure the chemical composition of biomass materials entering the biorefinery as well as the composition of key process intermediate streams would allow real-time process control and the development of robust models to predict process performance. The utility of near-infrared (NIR) spectroscopy for rapid characterization requires multivariate algorithms for building calibration models. The most prevalent algorithm used for building calibration models using NIR spectra is the linear modeling algorithm Partial Least Squares Regression (PLS). Nonlinear regression algorithms (which are typically more computationally intensive than linear modeling approaches) have gained popularity in recent years due to their ability to solve a wide variety of classification and regression problems and the dramatic increase in available computational resources. In this work, we demonstrate that a calibration model can predict the composition of corn stover process intermediate samples pretreated with three different treatments—hot water (HW), dilute acid (DA), and deacetylation followed by dilute acid (DDA). We quantitatively compare three different algorithms for building prediction models based on near-infrared spectroscopy—partial least squares (PLS), support vector machines (SVM), and random forests (RF). We demonstrate the utility of improving model performance by accounting for instrument performance variability using repeated measurements of standard materials (e.g., the “repeatability file” strategy) and investigate its performance with nonlinear regression techniques, and we discuss methods for quantifying the uncertainties of specific predictions among the three methods.

09 BIOMASS FUELS↗

DOE OSTI2021

Using Machine Learning for Quantum Annealing Accuracy Prediction

Quantum annealers, such as the device built by D-Wave Systems, Inc., offer a way to compute solutions of NP-hard problems that can be expressed in Ising or quadratic unconstrained binary optimization (QUBO) form. Although such solutions are typically of very high quality, problem instances are usually not solved to optimality due to imperfections of the current generations quantum annealers. In this contribution, we aim to understand some of the factors contributing to the hardness of a problem instance, and to use machine learning models to predict the accuracy of the D-Wave 2000Q annealer for solving specific problems. We focus on the maximum clique problem, a classic NP-hard problem with important applications in network analysis, bioinformatics, and computational chemistry. By training a machine learning classification model on basic problem characteristics such as the number of edges in the graph, or annealing parameters, such as the D-Wave’s chain strength, we are able to rank certain features in the order of their contribution to the solution hardness, and present a simple decision tree which allows to predict whether a problem will be solvable to optimality with the D-Wave 2000Q. We extend these results by training a machine learning regression model that predicts the clique size found by D-Wave.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Creating ground truth for nanocrystal morphology: a fully automated pipeline for unbiased transmission electron microscopy analysis

Control over colloidal nanocrystal morphology (size, size distribution, and shape) is important for tailoring the functionality of individual nanocrystals and their ensemble behavior. Despite this, traditional methods to quantify nanocrystal morphology are laborious. New developments in automated morphology classification will accelerate these analyses but the assessment of machine learning models is limited by human accuracy for ground truth, causing even unsupervised machine learning models to have inherent bias. Herein, we introduce synthetic image rendering to solve the ground truth problem of nanocrystal morphology classification. By simulating 2D images of nanocrystal shapes via a function of high-dimensional parameter space, we trained a convolutional neural network to link unique morphologies to their simulated parameters, defining nanocrystal morphology quantitatively rather than qualitatively. An automated pipeline then processes, quantitatively defines, and classifies nanocrystal morphology from experimental transmission electron microscopy (TEM) images. Using improved computer vision techniques, 42,650 nanocrystals were identified, assessed, and labeled with quantitative parameters, offering a 600-fold improvement in efficiency over best-practice manual measurements. Further, a classification algorithm was trained with a prediction accuracy of 99.5%, which can successfully analyze a range of concave, convex, and irregular nanocrystal shapes. The resulting pipeline was applied to differentiating two syntheses of nominally cuboidal CsPbBr 3 nanocrystals and uniquely classifying binary nickel sulfide nanocrystal phase based on morphology. This pipeline provides a simple, efficient, and unbiased method to quantify nanocrystal morphology and represents a practical route to construct large datasets with an absolute ground truth for training unbiased morphology-based machine learning algorithms.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2021

Distributed Optimization in Distribution Systems: Use Cases, Limitations, and Research Needs

We report electric distribution grid operations typically rely on both centralized optimization and local non-optimal control techniques. As an alternative, distribution system operational practices can consider distributed optimization techniques that leverage communications among various neighboring agents to achieve optimal operation. With the rapidly increasing integration of distributed energy resources (DERs), distributed optimization algorithms are growing in importance due to their potential advantages in scalability, flexibility, privacy, and robustness relative to centralized optimization. Implementation of distributed optimization offers multiple challenges and also opportunities. This paper provides a comprehensive review of the recent advancements in distributed optimization for electric distribution systems and classifications using key attributes. Problem formulations and distributed optimization algorithms are provided for example use cases, including volt/var control, market clearing process, loss minimization, and conservation voltage reduction. Finally, this paper also presents future research needs for the applicability of distributed optimization algorithms in the distribution system.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

ClimateNet: an expert-labeled open dataset and deep learning architecture for enabling high-precision analyses of extreme weather

Abstract. Identifying, detecting, and localizing extreme weather events is a crucial first step in understanding how they may vary under different climate change scenarios. Pattern recognition tasks such as classification, object detection, and segmentation (i.e., pixel-level classification) have remained challenging problems in the weather and climate sciences. While there exist many empirical heuristics for detecting extreme events, the disparities between the output of these different methods even for a single event are large and often difficult to reconcile. Given the success of deep learning (DL) in tackling similar problems in computer vision, we advocate a DL-based approach. DL, however, works best in the context of supervised learning – when labeled datasets are readily available. Reliable labeled training data for extreme weather and climate events is scarce. We create “ClimateNet” – an open, community-sourced human-expert-labeled curated dataset that captures tropical cyclones (TCs) and atmospheric rivers (ARs) in high-resolution climate model output from a simulation of a recent historical period. We use the curated ClimateNet dataset to train a state-of-the-art DL model for pixel-level identification – i.e., segmentation – of TCs and ARs. We then apply the trained DL model to historical and climate change scenarios simulated by the Community Atmospheric Model (CAM5.1) and show that the DL model accurately segments the data into TCs, ARs, or “the background” at a pixel level. Further, we show how the segmentation results can be used to conduct spatially and temporally precise analytics by quantifying distributions of extreme precipitation conditioned on event types (TC or AR) at regional scales. The key contribution of this work is that it paves the way for DL-based automated, high-fidelity, and highly precise analytics of climate data using a curated expert-labeled dataset – ClimateNet. ClimateNet and the DL-based segmentation method provide several unique capabilities: (i) they can be used to calculate a variety of TC and AR statistics at a fine-grained level; (ii) they can be applied to different climate scenarios and different datasets without tuning as they do not rely on threshold conditions; and (iii) the proposed DL method is suitable for rapidly analyzing large amounts of climate model output. While our study has been conducted for two important extreme weather patterns (TCs and ARs) in simulation datasets, we believe that this methodology can be applied to a much broader class of patterns and applied to observational and reanalysis data products via transfer learning.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Learning to Unknot

We introduce natural language processing into the study of knot theory, as made natural by the braid word representation of knots. We study the UNKNOT problem of determining whether or not a given knot is the unknot. After describing an algorithm to randomly generate N-crossing braids and their knot closures and discussing the induced prior on the distribution of knots, we apply binary classification to the UNKNOT decision problem. We find that the Reformer and shared-QK Transformer network architectures outperform fully-connected networks, though all perform at 95% accuracy. Perhaps surprisingly, we find that accuracy increases with the length of the braid word, and that the networks learn a direct correlation between the confidence of their predictions and the degree of the Jones polynomial. Finally, we utilize reinforcement learning (RL) to find sequences of Markov moves and braid relations that simplify knots and can identify unknots by explicitly giving the sequence of unknotting actions. Trust region policy optimization (TRPO) performs consistently well, reducing 80% of the unknots with up to 96 crossings we tested to the empty braid word, and thoroughly outperformed other RL algorithms and random walkers. Studying these actions, we find that braid relations are more useful in simplifying to the unknot than one of the Markov moves.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

‘Flux+Mutability’: a conditional generative approach to one-class classification and anomaly detection

Abstract Anomaly Detection is becoming increasingly popular within the experimental physics community. At experiments such as the Large Hadron Collider, anomaly detection is growing in interest for finding new physics beyond the Standard Model. This paper details the implementation of a novel Machine Learning architecture, called Flux+Mutability, which combines cutting-edge conditional generative models with clustering algorithms. In the ‘flux’ stage we learn the distribution of a reference class. The ‘mutability’ stage at inference addresses if data significantly deviates from the reference class. We demonstrate the validity of our approach and its connection to multiple problems spanning from one-class classification to anomaly detection. In particular, we apply our method to the isolation of neutral showers in an electromagnetic calorimeter and show its performance in detecting anomalous dijets events from standard QCD background. This approach limits assumptions on the reference sample and remains agnostic to the complementary class of objects of a given problem. We describe the possibility of dynamically generating a reference population and defining selection criteria via quantile cuts. Remarkably this flexible architecture can be deployed for a wide range of problems, and applications like multi-class classification or data quality control are left for further exploration.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Integrating very-high-resolution UAS data and airborne imaging spectroscopy to map the fractional composition of Arctic plant functional types in Western Alaska

Widespread changes in vegetation cover and composition are driving strong impacts on Arctic ecosystem functioning and global climate feedbacks. An accurate characterization of tundra vegetation composition is required to understand how the Arctic will respond to future climate change. However, quantifying tundra vegetation composition over large areas is challenging as commonly-used satellite observations are too coarse, spatially and spectrally, to differentiate low-lying tundra vegetation types. Recent airborne and spaceborne imaging spectroscopy platforms provide better data to characterize vegetation composition. Yet, our ability to characterize vegetation composition with imaging spectroscopy remains largely unexplored in the Arctic, particularly due to a lack of ground observations needed to train and test classification models. To address this problem, we collected very-high-resolution (VHR, ~5 cm) unoccupied aerial system (UAS) imagery at three low-Arctic tundra sites located on the Seward Peninsula, western Alaska. In this paper, we examine the feasibility of integrating imagery from the UAS and the hyperspectral Airborne Visible/Infrared Imaging Spectrometer, Next Generation (AVIRIS-NG) airborne instrument to map the fractional composition of 12 key Arctic plant functional types (PFTs). To this end, we first mapped the 12 PFTs from our VHR UAS imagery using random forest classification. We then used these UAS-derived PFT maps as ground truth to develop partial least squares regression (PLSR) models to predict the fractional cover (FCover) of each PFT from AVIRIS-NG imagery. Further, we evaluated the performance of our PLSR models using reserved UAS samples, as well as by mapping PFT FCover and dominant PFT for large tundra landscapes. Our results show that 1) Arctic PFTs can be effectively mapped using VHR UAS imagery, with overall accuracy between 86% and 92%, 2) when the UAS mapped PFTs were used to inform PLSR scaling models, the FCover of the 12 PFTs could be effectively estimated from AVIRIS-NG imagery with a mean absolute error (MAE) <0.13, and 3) our PLSR models outperformed traditional, fully constrained least-squares (FCLS) linear mixture analysis and produced high-quality, spatially contiguous PFT FCover and PFT maps that captured vegetation spatial patterns with similar accuracy to those developed from UAS imagery. The developed PLSR models have the potential to be broadly applied for quantifying vegetation composition with AVIRIS-NG images to help monitor tundra vegetation dynamics and improve process-based modeling of tundra ecosystems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Training data selection for event classification in a highly variable environment

A problem of interest for nuclear nonproliferation is monitoring activities at nuclear facilities, where proliferation events may only take place a few times and often under variable conditions. Machine learning has revolutionized data analytics by enabling the use of measurable signatures to generate predictive models of facility operations. However, traditional methods for training these models require large, reliable data sets with labeled observations, a challenge for nonproliferation. Highly variable conditions further complicate this as events from training data may have occurred in conditions quite different from the event of interest. Our hypothesis is that when events occur in a highly variable environment, careful training data selection for each test event could outperform the standard approach of using all available training data. We developed a method to optimize training data selection for the given test event and applied it to predicting the power level of the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory. In this study, the reactor startup exhibits variability between occurrences due to natural variability in environmental conditions and operational procedures. Using a combination of analysis techniques, a similitude assessment was performed on data collected from HFIR to isolate clusters that were optimal for training a predictive model. Concepts such as dynamic time warping and Jaccard similarity were used in conjunction with clustering analysis. In order to validate this approach, the model was trained on every combination of unique training events and the predictive performance was compared to the performance using a subset of the training data selected by isolated clusters found through the similitude assessment.

Iyer, A↗

DOE OSTI2025

STag. II. Classification of Serendipitous Supernovae Observed by Galaxy Redshift Surveys

With the number of supernovae observed expected to drastically increase thanks to large-scale surveys like the Dark Energy Spectroscopic Instrument (DESI), it is necessary that the tools we use to classify these objects keep up with this increase. We previously created Supernova Tagging and Classification (STag) to address this problem by employing machine learning techniques alongside logistic regression in order to assign “tags” to spectra based on spectral features. STag II is a continuation of this work, which now makes use of model supernova spectra combined with real DESI spectra in order to train STag to better deal with realistic data. Furthermore, we also make use of the rlap score as a trustworthiness cut, making for a more robust and accurate supernova classifier than before.

Astrostatistics techniques↗

DOE OSTI2021

Eject, crash, or survive: Using machine learning to predict orbital instability of exoplanetary systems

Astronomers throughout history, including titans like Kepler and Newton, have tackled planetary dynamics and orbital instability. Despite strides taken in research, understanding the evolution of planetary orbits remains an intricate, computationally expensive, and analytically unsolved problem. I apply machine learning classification methods to numerical simulations of planetary systems in order to predict the long-term fate of the planet - whether the planet remains in a stable orbit or not. My method uses the first 41.1 years (≤ 500 orbits) of data from a planet’s simulation to calculate 17 dynamically-motivated metrics; I trained my classifier on these features to predict a planet’s stability after 107 years. At 84.33%, my classifier was comparable in accuracy to pre-existing literature, despite using significantly less computational power than most other methods. In my research, I found that the standard deviation of eccentricity, mass ratios for neighboring planets, and semi-major axis ratio with the outer planet neighbor to be the most predictive features of instability. I propose reasons for the importance of these features, their role in planetary dynamics, as well as possible explanations for why some planets were misclassified. By understanding the important metrics of instability and reasons for misclassification, we can begin to understand more about system architectures, orbital motion and dynamics, and the formation and evolution of the exoplanetary systems. This is applicable in our own Solar System, and with exoplanet discovery missions such as TESS, this research becomes especially relevant in understanding the new exoplanetary systems we discover.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Eject, crash, or survive: Using machine learning to predict orbital instability of exoplanetary systems

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Classification Using Support Vector Machines with Uncertainty Quantification

Binary classification using machine learning is needed to address engineering problems such as identifying passing/failing parts based on measured features from aging hardware. In these classifications, providing the uncertainty of each prediction is essential to support engineering decision making. One popular classifier is the support vector machine (SVM). There are many variations, with the simplest being a linear division between two classes with a hyperplane. Kernel methods can be implement

Taylor, Sofia Nitsche↗

DOE OSTI2021

Revisiting Dropout: Escaping Pressure for Training Neural Networks with Multiple Costs

A common approach to jointly learn multiple tasks with a shared structure is to optimize the model with a combined landscape of multiple sub-costs. However, gradients derived from each sub-cost often conflicts in cost plateaus, resulting in a subpar optimum. In this work, we shed light on such gradient conflict challenges and suggest a solution named Cost-Out, which randomly drops the sub-costs for each iteration. We provide the theoretical and empirical evidence of the existence of escaping pressure induced by the Cost-Out mechanism. While simple, the empirical results indicate that the proposed method can enhance the performance of multi-task learning problems, including two-digit image classification sampled from MNIST dataset and machine translation tasks for English from and to French, Spanish, and German WMT14 datasets.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Evaluating Deception Detection Model Robustness To Linguistic Variation

With the increasing use of automated, machine learning-driven tools and the downstream impact that algorithmic judgements can have, it is critical to develop models that are robust to evolving or manipulated inputs. Evaluating the reliability of multimodal models across linguistic variations to understand model susceptibility to intentional linguistic adversarial attacks as well as natural linguistic variations is essential in this pursuit. We present extensive analysis of model robustness and susceptibility to linguistic variations in the setting of deceptive news detection, a difficult classification task that is an increasingly important problem to solve with the impact of misinformation spread online. We evaluate the effectiveness of incorporating adversarial defense strategies and measure model susceptibility to state-of-the-art adversarial attacks using two types of linguistic attacks — character and word perturbations. We consider two multiclass prediction tasks — a 3-way classification of tweets as trustworthy, propaganda, or disinformation; and a 4-way classification as clickbait, hoax, satire, or conspiracy — and compare the performance of three embeddings that have been state-of-the-art for several NLP tasks — GloVe, ELMo, and BERT — to highlight consistent trends in susceptibility, high confidence misclassifications, and high impact failures. We find that character or mixed ensemble models are the most effective defense mechanisms and that character perturbations are a more effective attack than word perturbations for deception classification.

adversarial evaluation↗

DOE OSTI2022

Data Fusion via Neural Network Entropy Minimization for Target Detection and Multi-Sensor Event Classification

Broadly applicable solutions to multimodal and multisensory fusion problems across domains remain a challenge because effective solutions often require substantive domain knowledge and engineering. The chief questions that arise for data fusion are in when to share information from different data sources, and how to accomplish the integration of information. The solutions explored in this work remain agnostic to input representation and terminal decision fusion approaches by sharing information through the learning objective as a compound objective function. The objective function this work uses assumes a one-to-one learning paradigm within a one-to-many domain which allows the assumption that consistency can be enforced across the one-to-many dimension. The domains and tasks we explore in this work include multi-sensor fusion for seismic event location and multimodal hyperspectral target discrimination. We find that our domain- informed consistency objectives are challenging to implement in stable and successful learning because of intersections between inherent data complexity and practical parameter optimization. While multimodal hyperspectral target discrimination was not enhanced across a range of different experiments by the fusion strategies put forward in this work, seismic event location benefited substantially, but only for label-limited scenarios.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Optimal transport for 𝑒/𝜋 0 particle classification in LArTPC neutrino experiments

The efficient classification of electromagnetic activity from 𝜋 0 and electrons remains an open problem in the reconstruction of neutrino interactions in liquid argon time projection chamber (LArTPC) detectors. We address this problem using the mathematical framework of optimal transport (OT), which has been successfully employed for event classification in other high energy physics contexts and is ideally suited to the high-resolution calorimetry of LArTPCs. Using a publicly available simulated dataset from the MicroBooNE Collaboration, we show that OT methods achieve state-of-the-art reconstruction performance in 𝑒/𝜋 0 classification. The success of this first application indicates the broader promise of OT methods for LArTPC-based neutrino experiments.

Neutrino detection↗

DOE OSTI2025

Optimal Transport for $e/\pi^0$ Particle Classification in LArTPC Neutrino Experiments

The efficient classification of electromagnetic activity from $\pi^0$ and electrons is a notoriously challenging problem in the reconstruction of neutrino interactions in Liquid Argon Time Projection Chamber (LArTPC) detectors. We address this problem using the mathematical framework of Optimal Transport (OT), which has been successfully employed for event classification in other HEP contexts and is ideally suited to the high-resolution calorimetry of LArTPCs. Using a publicly available simulated dataset from the MicroBooNE collaboration, we show that OT methods achieve state-of-the-art reconstruction performance in $e/\pi^0$ classification. The success of this first application indicates the broader promise of OT methods for LArTPC-based neutrino experiments. This work motivates integrating OT in the reconstruction frameworks of LArTPC experiments such as SBN and DUNE more broadly. Since $\pi^0$s are a significant background for both oscillation experiments and BSM searches, OT can lead to sizeable improvements in the selection efficiency for these analyses by introducing a novel method with which to achieve $\pi^0$ rejection.

Caratelli, David [UC, Santa Barbara]↗