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DOE OSTI2020

Automated detector simulation and reconstruction parametrization using machine learning

Rapidly applying the effects of detector response to physics objects (e.g. electrons, muons, showers of particles) is essential in high energy physics. Presently available tools for the transformation from truth-level physics objects to reconstructed detector-level physics objects involve manually defining resolution functions. These resolution functions are typically derived in bins of variables that are correlated with the resolution (e.g. pseudorapidity and transverse momentum). This process is time consuming, requires manual updates when detector conditions change, and can miss important correlations. Machine learning offers a way to automate the process of building these truth-to-reconstructed object transformations and can capture complex correlation for any given set of input variables. Such machine learning algorithms, with sufficient optimization, could have a wide range of applications: improving phenomenological studies by using a better detector representation, allowing for more efficient production of Geant4 simulation by only simulating events within an interesting part of phase space, and studies on future experimental sensitivity to new physics.

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

Deep Learning Estimation of Daily Ground–Level NO 2 Concentrations from Remote Sensing Data

The limited number of nitrogen dioxide (NO 2 ) surface measurements calls for the development of highly accurate approaches to estimating surface NO 2 concentrations. In this study, we leverage a new satellite instrument, the TROPOspheric Monitoring Instrument (TROPOMI), along with other predictor variables, to estimate daily surface NO 2 concentrations over Texas in 2019. We use the deep convolutional neural network (Deep-CNN), an advanced deep learning algorithm, to obtain estimates and achieve a correlation coefficient (R) of 0.91, an index of agreement (IOA) of 0.95, and a mean absolute bias (MAB) of 1.75 ppb in surface NO 2 estimation. Additionally, we leverage a novel approach, SHapley Additive exPlanations (SHAP), to describe how Deep-CNN understands each predictor variable. The SHAP results show that the Deep-CNN model has an advanced understanding of the dataset, revealing that TROPOMI closely captures levels of NO 2 . In addition, we show the superiority of our Deep-CNN model at estimating surface NO 2 over other well-known machine learning and regression models in the field, including the support vector machines (SVM), random forest (RF), and multiple linear regression (MLR). Although SVM and RF show strong capabilities at estimating surface NO 2 concentrations, their accuracy is inferior to that of the Deep-CNN model, ranking second and third in model accuracy in this study. The MLR, however, shows a poor ability at NO 2 estimation and ranks last among all models. Furthermore, testing the impact of sample size on model performance, we also show that, compared to other models, Deep-CNN needs more samples to trigger its strength at surface NO 2 estimation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Functional form of the superconducting critical temperature from machine learning

Predicting the critical temperature $T_c$ of new superconductors is a notoriously difficult task, even for electron-phonon paired superconductors, for which the theory is relatively well understood. Early attempts to obtain a simple $T_c$ formula consistent with strong-coupling theory, by McMillan and by Allen and Dynes, led to closed-form approximate relations between $T_c$ and various measures of the phonon spectrum and the electron-phonon interaction appearing in Eliashberg theory. Here we propose that these approaches can be improved with the use of machine-learning algorithms. As an initial test, we train a model for identifying low-dimensional descriptors using the $T_c$ < 10 K dataset by Allen and Dynes, and show that a simple analytical expression thus obtained improves upon the Allen-Dynes fit. Furthermore, the prediction for the recently discovered high-$T_c$ material H 3 S at high pressure is quite reasonable. Interestingly, $T_c$'s for more recently discovered superconducting systems with a more two-dimensional electron-phonon coupling, which do not follow Allen and Dynes's expression, also do not follow our analytic expression. Thus, this machine-learning approach appears to be a powerful method for highlighting the need for a new descriptor beyond those used by Allen and Dynes to describe their set of isotropic electron-phonon coupled superconductors. Finally, we argue that this machine-learning method, and its implied need for a descriptor characterizing Fermi-surface properties, represents a promising approach to superconductor materials discovery which may eventually replace the serendipitous discovery paradigm begun by Kamerlingh Onnes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Digital-twin-based improvements to diagnosis, prognosis, strategy assessment, and discrepancy checking in a nearly autonomous management and control system

We report the Nearly Autonomous Management And Control System (NAMAC) is a comprehensive control system to assist plant operations by furnishing control recommendations to operators in a broad class of situations. This study refines a NAMAC system for making reasonable recommendations during complex loss of flow (LOF) scenarios with a validated EBR-II simulator, digital twins improved by machine-learning algorithms, a multi-attribute decision-making scheme, and a discrepancy checker for identifying unexpected recommendation effects. The performance of each NAMAC component is assessed, while the capability of NAMAC is demonstrated and evaluated in a class of LOF scenarios.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

A low-latency graph computer to identify metastable particles at the Large Hadron Collider for real-time analysis of potential dark matter signatures

Abstract Image recognition is a pervasive task in many information-processing environments. We present a solution to a difficult pattern recognition problem that lies at the heart of experimental particle physics. Future experiments with very high-intensity beams will produce a spray of thousands of particles in each beam-target or beam-beam collision. Recognizing the trajectories of these particles as they traverse layers of electronic sensors is a massive image recognition task that has never been accomplished in real time. We present a real-time processing solution that is implemented in a commercial field-programmable gate array using high-level synthesis. It is an unsupervised learning algorithm that uses techniques of graph computing. A prime application is the low-latency analysis of dark-matter signatures involving metastable charged particles that manifest as disappearing tracks.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Deep Learning for Multigroup Cross-Section Representation in Two-Step Core Calculations

Here we investigate using deep learning, a type of machine-learning algorithm employing multiple layers of artificial neurons, for the mathematical representation of multigroup cross sections for use in the Griffin reactor multiphysics code for two-step deterministic neutronics calculations. A three-dimensional fuel element typical of a high-temperature gas reactor as well as a two-dimensional sodium-cooled fast reactor lattice are modeled using the Serpent Monte Carlo code, and multigroup macroscopic cross sections are generated for various state parameters to produce a training data set and a separate validation data set. A fully connected, feedforward neural network is trained using the open-source PyTorch machine-learning framework, and its accuracy is compared against the standard piecewise linear interpolation model. Additionally, we provide in this work a generic technique for propagating the cross-section model errors up to the k eff using sensitivity coefficients with the first-order uncertainty propagation rule. Quantifying the eigenvalue error due to the cross-section regression errors is especially practical for appropriately selecting the mathematical representation of the cross sections. We demonstrate that the artificial neural network model produces lower errors and therefore enables better accuracy relative to the piecewise linear model when the cross sections exhibit nonlinear dependencies; especially when a coarse grid is employed, where the errors can be halved by the artificial neural network. However, for linearly dependent multigroup cross sections as found for the sodium-cooled fast reactor case, a simpler linear regression outperforms deeper networks.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

A Wireless Underground Sensor Network Field Pilot for Agriculture and Ecology: Soil Moisture Mapping Using Signal Attenuation

Wireless Underground Sensor Networks (WUSNs) that collect geospatial in situ sensor data are a backbone of internet-of-things (IoT) applications for agriculture and terrestrial ecology. In this paper, we first show how WUSNs can operate reliably under field conditions year-round and at the same time be used for determining and mapping soil conditions from the buried sensor nodes. We demonstrate the design and deployment of a 23-node WUSN installed at an agricultural field site that covers an area with a 530 m radius. The WUSN has continuously operated since September 2019, enabling real-time monitoring of soil volumetric water content (VWC), soil temperature (ST), and soil electrical conductivity. Secondly, we present data collected over a nine-month period across three seasons. We evaluate the performance of a deep learning algorithm in predicting soil VWC using various combinations of the received signal strength (RSSI) from each buried wireless node, above-ground pathloss, the distance between wireless node and receive antenna (D), ST, air temperature (AT), relative humidity (RH), and precipitation as input parameters to the model. The AT, RH, and precipitation were obtained from a nearby weather station. We find that a model with RSSI, D, AT, ST, and RH as inputs was able to predict soil VWC with an R 2 of 0.82 for test datasets, with a Root Mean Square Error of ±0.012 (m 3 /m 3 ). Hence, a combination of deep learning and other easily available soil and climatic parameters can be a viable candidate for replacing expensive soil VWC sensors in WUSNs.

47 OTHER INSTRUMENTATION↗

DOE OSTI2019

Bearing Fault Detection and Wear Estimation Using Machine Learning

Unpredicted bearings failures can be costly and dangerous. Current methods have been examining the use of machine learning algorithms to automatically detect bearing faults. Vibration specialists must react daily, as the sheer number of bearings and the machines they operate are critical and any downtime will result in loss of productivity and endanger personal. The method presented in this paper utilizes a novel approach to detect and determine bearings fault diameters. The detection algorithm uses the cubic support vector machine (SVM) for high accuracy inner and outer race fault detection. After detecting the type of fault, the data is then passed through a second layer that uses a modified K-means clustering and a linear interpolation to accurately estimate the diameter of the fault that was detected.

42 ENGINEERING↗

DOE OSTI2023

Automated characterization of spatial and dynamical heterogeneity in supercooled liquids via implementation of machine learning

Abstract A computational approach by an implementation of the principle component analysis (PCA) with K -means and Gaussian mixture (GM) clustering methods from machine learning algorithms to identify structural and dynamical heterogeneities of supercooled liquids is developed. In this method, a collection of the average weighted coordination numbers ( W C N s ‾ ) of particles calculated from particles’ positions are used as an order parameter to build a low-dimensional representation of feature (structural) space for K -means clustering to sort the particles in the system into few meso-states using PCA. Nano-domains or aggregated clusters are also formed in configurational (real) space from a direct mapping using associated meso-states’ particle identities with some misclassified interfacial particles. These classification uncertainties can be improved by a co-learning strategy which utilizes the probabilistic GM clustering and the information transfer between the structural space and configurational space iteratively until convergence. A final classification of meso-states in structural space and domains in configurational space are stable over long times and measured to have dynamical heterogeneities. Armed with such a classification protocol, various studies over the thermodynamic and dynamical properties of these domains indicate that the observed heterogeneity is the result of liquid–liquid phase separation after quenching to a supercooled state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Journey over Destination: Dynamic Sensor Placement Enhances Generalization

Reconstructing complex, high-dimensional global fields from limited data points is a challenge across various scientific and industrial domains. This is particularly important for recovering spatio-temporal fields using sensor data from, for example, laboratory-based scientific experiments, weather forecasting, or drone surveys. Given the prohibitive costs of specialized sensors and the inaccessibility ofcertain regions of the domain, achieving full field coverage is typically not feasible. Therefore, the development of machine learning algorithms trained to reconstruct fields given a limited dataset is of critical importance. In this study, we introduce a generalapproach that employs moving sensors to enhance data exploitation during the training of an attention based neural network, thereby improving field reconstruction. The training of sensor locations is accomplished using an end-to-end workflow, ensuringdifferentiability in the interpolation of field values associated to the sensors, and is simple to implement using differentiable programming. Additionally, we have incorporated a correction mechanism to prevent sensors from entering invalid regions within the domain. We evaluated our method using two distinct datasets; the results show that our approach enhances learning, as evidenced by improved test scores.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Generative Adversarial Network for Synthetic Time Series Data Generation in Smart Grids

The availability of fine grained time series data is a pre-requisite for research in smart-grids. While data for transmission systems is relatively easily obtainable, issues related to data collection, security and privacy hinder the widespread public availability/accessibility of such datasets at the distribution system level. This has prevented the larger research community from effectively applying sophisticated machine learning algorithms to significantly improve the distribution-level accuracy of predictions and increase the efficiency of grid operations. Synthetic dataset generation has proven to be a promising solution for addressing data availability issues in various domains such as computer vision, natural language processing and medicine. However, its exploration in the smart grid context remains unsatisfactory. Previous works have tried to generate synthetic datasets by modeling the underlying system dynamics: an approach which is difficult, time consuming, error prone and often times infeasible in many problems. In this work, we propose a novel data-driven approach to synthetic dataset generation by utilizing deep generative adversarial networks (GAN) to learn the conditional probability distribution of essential features in the real dataset and generate samples based on the learned distribution. To evaluate our synthetically generated dataset, we measure the maximum mean discrepancy (MMD) between real and synthetic datasets as probability distributions, and show that their sampling distance converges. To further validate our synthetic dataset, we perform common smart grid tasks such as k-means clustering and short-term prediction on both datasets. Experimental results show the efficacy of our synthetic dataset approach: the real and synthetic datasets are indistinguishable by solely examining the output of these tasks.

14 SOLAR ENERGY↗

DOE OSTI2017

Machine learning to analyze images of shocked materials for precise and accurate measurements

A supervised machine learning algorithm, called locally adaptive discriminant analysis (LADA), has been developed to locate boundaries between identifiable image features that have varying intensities. LADA is an adaptation of image segmentation, which includes techniques that find the positions of image features (classes) using statistical intensity distributions for each class in the image. In order to place a pixel in the proper class, LADA considers the intensity at that pixel and the distribution of intensities in local (nearby) pixels. This paper presents the use of LADA to provide, with statistical uncertainties, the positions and shapes of features within ultrafast images of shock waves. We demonstrate the ability to locate image features including crystals, density changes associated with shock waves, and material jetting caused by shock waves. This algorithm can analyze images that exhibit a wide range of physical phenomena because it does not rely on comparison to a model. LADA enables analysis of images from shock physics with statistical rigor independent of underlying models or simulations.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Analysis techniques for blob properties from gas puff imaging data

Filamentary structures, also known as blobs, are a prominent feature of turbulence and transport at the edge of magnetically confined plasmas. They cause cross-field particle and energy transport and are, therefore, of interest in tokamak physics and, more generally, nuclear fusion research. Several experimental techniques have been developed to study their properties. Among these, measurements are routinely performed with stationary probes, passive imaging, and, in more recent years, Gas Puff Imaging (GPI). In this work, we present different analysis techniques developed and used on 2D data from the suite of GPI diagnostics in the Tokamak à Configuration Variable, featuring different temporal and spatial resolutions. Although specifically developed to be used on GPI data, these techniques can be employed to analyze 2D turbulence data presenting intermittent, coherent structures. We focus on size, velocity, and appearance frequency evaluation with, among other methods, conditional averaging sampling, individual structure tracking, and a recently developed machine learning algorithm. We describe in detail the implementation of these techniques, compare them against each other, and comment on the scenarios to which these techniques are best applied and on the requirements that the data must fulfill in order to yield meaningful results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Detecting technological maturity from bibliometric patterns

We report the capability to identify emergent technologies based upon easily accessed open-source indicators, such as publications, is important for decision-makers in industry and government. The scientific contribution of this work is the proposition of a machine learning approach to the detection of the maturity of emerging technologies based on publication counts. Time-series of publication counts have universal features that distinguish emerging and growing technologies. We train an artificial neural network classifier, a supervised machine learning algorithm, upon these features to predict the maturity (emergent vs. growth) of an arbitrary technology. With a training set comprised of 22 technologies we obtain a classification accuracy ranging from 58.3% to 100% with an average accuracy of 84.6% for six test technologies. To enhance classifier performance, we augmented the training corpus with synthetic time-series technology life cycle curves, formed by calculating weighted averages of curves in the original training set. Training the classifier on the synthetic data set resulted in improved accuracy, ranging from 83.3% to 100% with an average accuracy of 90.4% for the test technologies. The performance of our classifier exceeds that of competing machine learning approaches in the literature, which report an average classification accuracy of only 85.7% at maximum. Moreover, in contrast to current methods our approach does not require subject matter expertise to generate training labels, and it can be automated and scaled.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

An integrated high-throughput robotic platform and active learning approach for accelerated discovery of optimal electrolyte formulations

Solubility of redox-active molecules is an important determining factor of the energy density in redox flow batteries. However, the advancement of electrolyte materials discovery has been constrained by the absence of extensive experimental solubility datasets, which are crucial for leveraging data-driven methodologies. In this study, we design and investigate a highly automated workflow that synergizes a high-throughput experimentation platform with a state-of-the-art active learning algorithm to significantly enhance the solubility of redox-active molecules in organic solvents. Our platform identifies multiple solvents that achieve a remarkable solubility threshold exceeding 6.20 M for the archetype redox-active molecule, 2,1,3-benzothiadiazole, from a comprehensive library of more than 2000 potential solvents. Significantly, our integrated strategy necessitates solubility assessments for fewer than 10% of these candidates, underscoring the efficiency of our approach. Our results also show that binary solvent mixtures, particularly those incorporating 1,4-dioxane, are instrumental in boosting the solubility of 2,1,3-benzothiadiazole. Beyond designing an efficient workflow for developing high-performance redox flow batteries, our machine learning-guided high-throughput robotic platform presents a robust and general approach for expedited discovery of functional materials.

25 ENERGY STORAGE↗

DOE OSTI2018

How Much Chemistry Does a Deep Neural Network Need to Know to Make Accurate Predictions?

In the last few years, we have seen the rise of deep learning applications in a broad range of computational chemistry research problems. Using human-engineered chemical features, such as molecular descriptors and fingerprints, deep learning models have shown similar, if not better performance that most traditional machine learning algorithms. Recently, we reported on the development of Chemception, a deep convolutional neural network (CNN) architecture for general-purpose small molecule property prediction. On average, Chemception matched the performance of expert-developed QSAR/QSPR models trained on chemical features (molecular fingerprints), despite that it was trained on just 2D images of molecular drawings with minimal chemical information. Here, we investigate the effects of systematically removing and adding basic chemical information to the image channels of the 2D images used to train Chemception. By augmenting our images with only 3 additional basic chemical information, we demonstrate the improvement of Chemception performance – that it is now more accurate than contemporary deep learning models trained on ECFP fingerprints for the prediction of toxicity, activity and solvation free energy, as well as physics-based free energy simulation methods for computing solvation properties. By altering the chemical information content in the image channels, and examining the resulting performance of Chemception, we also identify to two different “learning patterns” in toxicity/activity as compared to solvation free energy, and it parallels the fundamental differences in contemporary chemistry research for predicting toxicity/activity and solvation free energy.

Artificial Intelligence, Cheminformatics, Computat↗

DOE OSTI2022

Machine Learning Guided Synthesis of Flash Graphene

Advances in nanoscience have enabled the synthesis of nanomaterials, such as graphene, from low-value or waste materials through flash Joule heating. Though this capability is promising, the complex and entangled variables that govern nanocrystal formation in the Joule heating process remain poorly understood. In this work, machine learning (ML) models are constructed to explore the factors that drive the transformation of amorphous carbon into graphene nanocrystals during flash Joule heating. An XGBoost regression model of crystallinity achieves an r 2 score of 0.8051 ± 0.054. Feature importance assays and decision trees extracted from these models reveal key considerations in the selection of starting materials and the role of stochastic current fluctuations in flash Joule heating synthesis. Furthermore, partial dependence analyses demonstrate the importance of charge and current density as predictors of crystallinity, implying a progression from reaction-limited to diffusion-limited kinetics as flash Joule heating parameters change. Finally, a practical application of the ML models is shown by using Bayesian meta-learning algorithms to automatically improve bulk crystallinity over many Joule heating reactions. Furthermore, these results illustrate the power of ML as a tool to analyze complex nanomanufacturing processes and enable the synthesis of 2D crystals with desirable properties by flash Joule heating.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2017

Botnet behaviour analysis: How would a data analytics-based system with minimum a priori information perform?

Botnets, as one of the most aggressive threats, has used different techniques, topologies, and communication protocols in different stages of their lifecycle since 2003. Hence, identifying botnets has become very challenging specifically given that they can upgrade their methodology at any time. Various detection approaches have been proposed by the cyber-security researchers, focusing on different aspects of these threats. In this work, 5 different botnet detection approaches are investigated. These systems are selected based on the technique used and type of data used where 2 are public rule–based systems (BotHunter and Snort) and the other 3 use machine learning algorithm with different feature extraction methods (packet payload based and traffic flow based). On the other hand, 4 of these systems are based on a priori knowledge while one is using minimum a priori information. The objective here is to evaluate the effectiveness of these approaches under different scenarios (eg, multi-botnet and single-botnet classifications) as well as exploring how a system with minimum a priori information would perform. The goal is to investigate if a system with minimum a priori information could result in a competitive performance compared to systems using a priori knowledge. The evaluation is shown on 24 publicly available botnet data sets. Results indicate that a machine learning–based system with minimum a priori information not only achieves a very high performance but also generalizes much better than the other systems evaluated on a wide range of botnet structures (from centralized to decentralized botnets).

97 MATHEMATICS AND COMPUTING↗