Results for “Training Time” — Page 40

NASA NTRSDate not supplied

Online Small-Sat Knowledge Repositories and Modeling Tools for Risk Reduction and Enhanced Mission Success

Developers of small satellites face the challenges of a short development schedule, incomplete information about parts from vendors, and limited budgets. The situation is complicated by the need to use commercial electronic parts rather than radiation hardened parts to meet performance and budget constraints. Fortunately, a number of organizations are standing up new modeling and data resources that are available for free online. Motivation for sharing models, part data, and lessons learned include shorter development times, increased mission success likelihood, and training the next generation of space professionals. The purpose of this paper is to make these resources and their complementary capabilities known to the small satellite community.

Small Satellites↗

NASA NTRSDate not supplied

The Atmosphere Observing System (AOS): Synergistic Aerosol, Cloud, Convection and Precipitation Measurement and Modeling Systems

The 2017 Decadal Survey (DS) highlighted Earth System Science themes, science and application questions, and several high priority objectives that have led to the inclusion of Aerosols (A) and Clouds-Convection-Precipitation (CCP) as Designated Observables (DOs). On June 1, 2018, several NASA centers (GSFC, LaRC, JPL, MSFC, GRC and ARC) submitted a joint Study Plan to the NASA Earth Science Division for the Aerosol (A) and Cloud, Convection, and Precipitation (CCP) Pre-formulation Study (ACCP), with the ACCP Study concluding in early 2021. The new mission now in pre-phase A is being referred to as the Atmosphere Observing System (AOS), an integral part of NASA’s Earth System Observatory (ESO) strategy. The DS and the ACCP team recognized the science merit in combining the A and CCP DOs for both enhancing the ability to address a number of science objectives and also to provide an expanded capability to address additional objectives beyond those of the individual DOs. A critical element of the ACCP observing strategy is to make extensive use of new passive and active sensors as well as of the so-called Program-of-Record (PoR), complemented by a fully integrated sub-orbital component. In order to achieve maximum benefit, all these observations need to be integrated into comprehensive observing and modeling/data assimilation systems. Such an approach requires comprehensive model-data synthesis capabilities that needs to be conceived in conjunction with the space-based and suborbital components of AOS. In this presentation we will summarize the major science goals of AOS including cloud feedbacks, atmospheric convection, emphasizing aerosol processes and aerosol radiative effects, and the synergistic aspects of clouds-precipitation-aerosol interactions. We will describe examples of how AOS data will be used across space and time to better initialize forecasts and train modeling systems, and to infuse models and data assimilation systems with AOS data for advancing operational predictions and to generate expanded hindcasts and reconstruction of the climate record.

Arlindo da Silva↗

NASA NTRSDate not supplied

An Approach to Identifying Aspects of Positive Pilot Behavior within the Aviation Safety Reporting System

The National Airspace System (NAS) is constantly evolving as air traffic continues to ramp up to pre-pandemic numbers and projected to grow to unprecedented levels in the coming years. As well as increasing demand to the current system, emerging operations such as Unmanned Autonomous Systems are also expected to add to complexity in the airspace. To address these issues, the industry and government agencies supporting the NAS will need to rely upon additional automation and new technologies to address future operational requirements, while continuing to be a world-leading safe transportation system. As these new technologies are implemented, the system continues to rely on human pilots and controllers in the loop to monitor the system and intervene in situations the automation cannot handle. The goal of proactively addressing safety is of foremost concern to ensure passenger confidence. The industry has implemented various Safety Monitoring Systems to identify safety risks and proactively address them before they result in a serious incident or accident. One such program is the Aviation Safety Reporting System (ASRS). ASRS is a long-established system where pilots and controllers voluntarily and anonymously report safety incidents they experienced and observed during line operations by providing rich text narratives describing the events, the environment, and conditions leading to the safety event of concern. These narratives provide insight and context around events of interest and can be used to identify emerging problems. They can trigger investigations within Flight Operational Quality Assurance or Flight Data Monitoring programs. However, this process typically focuses on the adverse events and the unsafe aspects of the operations surrounding the reported or detected events. This perspective of investigating factors that went wrong around an adverse event is commonly referred to as Safety I. Alternatively, characterizing successful actions that operators perform every day under varying conditions that keep the system within safe operating bounds is a concept referred to as Safety II. The benefit of the Safety II view is that the scope is much larger than that of Safety I since a vast majority of the operations result in successful flights. Many of the successful techniques used to manage operational threats are not documented in standard operating procedures or taught during training. They are typically acquired over time by working with experienced pilots during line operations or in many cases after experiencing a problem for the first time and reacting to it in situ, drawing from years of experience to manage the threat. In an attempt to quantify these positive actions, we are proposing an approach to extracting key behaviors within ASRS reports that can support the Safety II concept. Our analysis assumes that ASRS reports contain some descriptions of corrective actions that operators performed to prevent a situation from leading to an accident. Leveraging recent advances in Natural Language Process modeling, we have developed an approach to extract positive sentiment from reports, embed these positive statements in a vector space where they can be numerically analyzed, and clustering these statements into similar contextual categories. From these contextualized categories we can attempt to summarized and distilled aspects of the positive behavior. The goal is to identify categories of behavior that describe consistent operator techniques that supports the Safety II concept. With this information, airlines may enable learning from these positive actions, or address procedures that need to be changed to avoid having pilots implement a workaround. These insights can provide a lens into what is “going right” in the operations that may otherwise not be known widely within the community. It is envisioned that this approach can be extended to other narrative programs such as Line Operation Safety Audit or Learning Improvement Team reports where similar observed behavior can be analyzed to extract positive actions and inform the overall operations.

NLP↗

NASA NTRSDate not supplied

Observing System Simulations for the AOS Mission

The Earth System Observatory (ESO) is NASA’s response to the recommendations of the 2017 Earth Sciences Decadal Survey conducted by the US National Academy of Sciences, Engineering and Medicine. The ESO is being conceived as a set of fully integrated missions addressing 4 main Earth science focus areas including aerosols, clouds, convection and precipitation (jointly re-ferred to as AOS, the Atmosphere Observing System). ESO ground breaking observations will provide critical measurements to address societally relevant problems in climate change, natural hazard mitiga-tion, fighting forest fires, and improving real-time agricultural processes. A critical element of the AOS observing strategy is to make extensive use of new passive and active sen-sors as well as of the so-called Program-of-Record (PoR), complemented by a fully integrated sub-orbital component. In order to achieve maximum benefit, all these observations need to be integrated into comprehensive observing and modeling/data assimilation systems. Such an approach requires compre-hensive model-data synthesis capabilities that needs to be conceived in conjunction with the space-based and suborbital components of AOS. In this presentation we will summarize the major science goals of AOS including cloud feedbacks, at-mospheric convection, emphasizing aerosol processes and aerosol radiative effects, and the synergistic aspects of clouds-precipitation-aerosol interactions. We will describe examples of the observing system simulation capabilities being developed for AOS, including global storm resolving nature runs, detailed instrument and retrieval simulators, as well as fast retrieval emulators for instrumenting climate models. This simulation environment, being developed under NASA’s open-source science initiative, will permit us to explore how AOS data will be used across space and time to better initialize forecasts and train modeling systems, and to infuse models and data assimilation systems with AOS data, well before launch.

Arlindo da Silva↗

NASA NTRSDate not supplied

An Approach to Identifying Aspects of Positive Pilot Behavior within the Aviation Safety Reporting System

The National Airspace System (NAS) is constantly evolving as air traffic continues to ramp up to pre-pandemic numbers and projected to grow to unprecedented levels in the coming years. As well as increasing demand to the current system, emerging operations such as Unmanned Autonomous Systems are also expected to add to complexity in the airspace. To address these issues, the industry and government agencies supporting the NAS will need to rely upon additional automation and new technologies to address future operational requirements, while continuing to be a world-leading safe transportation system. As these new technologies are implemented, the system continues to rely on human pilots and controllers in the loop to monitor the system and intervene in situations the automation cannot handle. The goal of proactively addressing safety is of foremost concern to ensure passenger confidence. The industry has implemented various Safety Monitoring Systems to identify safety risks and proactively address them before they result in a serious incident or accident. One such program is the Aviation Safety Reporting System (ASRS). ASRS is a long-established system where pilots and controllers voluntarily and anonymously report safety incidents they experienced and observed during line operations by providing rich text narratives describing the events, the environment, and conditions leading to the safety event of concern. These narratives provide insight and context around events of interest and can be used to identify emerging problems. They can trigger investigations within Flight Operational Quality Assurance or Flight Data Monitoring programs. However, this process typically focuses on the adverse events and the unsafe aspects of the operations surrounding the reported or detected events. This perspective of investigating factors that went wrong around an adverse event is commonly referred to as Safety I. Alternatively, characterizing successful actions that operators perform every day under varying conditions that keep the system within safe operating bounds is a concept referred to as Safety II. The benefit of the Safety II view is that the scope is much larger than that of Safety I since a vast majority of the operations result in successful flights. Many of the successful techniques used to manage operational threats are not documented in standard operating procedures or taught during training. They are typically acquired over time by working with experienced pilots during line operations or in many cases after experiencing a problem for the first time and reacting to it in situ, drawing from years of experience to manage the threat. In an attempt to quantify these positive actions, we are proposing an approach to extracting key behaviors within ASRS reports that can support the Safety II concept. Our analysis assumes that ASRS reports contain some descriptions of corrective actions that operators performed to prevent a situation from leading to an accident. Leveraging recent advances in Natural Language Process modeling, we have developed an approach to extract positive sentiment from reports, embed these positive statements in a vector space where they can be numerically analyzed, and clustering these statements into similar contextual categories. From these contextualized categories we can attempt to summarized and distilled aspects of the positive behavior. The goal is to identify categories of behavior that describe consistent operator techniques that supports the Safety II concept. With this information, airlines may enable learning from these positive actions, or address procedures that need to be changed to avoid having pilots implement a workaround. These insights can provide a lens into what is “going right” in the operations that may otherwise not be known widely within the community. It is envisioned that this approach can be extended to other narrative programs such as Line Operation Safety Audit or Learning Improvement Team reports where similar observed behavior can be analyzed to extract positive actions and inform the overall operations.

NLP↗

NASA NTRSDate not supplied

An Approach to Identifying Aspects of Positive Pilot Behavior within the Aviation Safety Reporting System

The National Airspace System (NAS) is constantly evolving as air traffic continues to ramp up to pre-pandemic numbers and projected to grow to unprecedented levels in the coming years. As well as increasing demand to the current system, emerging operations such as Unmanned Autonomous Systems are also expected to add to complexity in the airspace. To address these issues, the industry and government agencies supporting the NAS will need to rely upon additional automation and new technologies to address future operational requirements, while continuing to be a world-leading safe transportation system. As these new technologies are implemented, the system continues to rely on human pilots and controllers in the loop to monitor the system and intervene in situations the automation cannot handle. The goal of proactively addressing safety is of foremost concern to ensure passenger confidence. The industry has implemented various Safety Monitoring Systems to identify safety risks and proactively address them before they result in a serious incident or accident. One such program is the Aviation Safety Reporting System (ASRS). ASRS is a long-established system where pilots and controllers voluntarily and anonymously report safety incidents they experienced and observed during line operations by providing rich text narratives describing the events, the environment, and conditions leading to the safety event of concern. These narratives provide insight and context around events of interest and can be used to identify emerging problems. They can trigger investigations within Flight Operational Quality Assurance or Flight Data Monitoring programs. However, this process typically focuses on the adverse events and the unsafe aspects of the operations surrounding the reported or detected events. This perspective of investigating factors that went wrong around an adverse event is commonly referred to as Safety I. Alternatively, characterizing successful actions that operators perform every day under varying conditions that keep the system within safe operating bounds is a concept referred to as Safety II. The benefit of the Safety II view is that the scope is much larger than that of Safety I since a vast majority of the operations result in successful flights. Many of the successful techniques used to manage operational threats are not documented in standard operating procedures or taught during training. They are typically acquired over time by working with experienced pilots during line operations or in many cases after experiencing a problem for the first time and reacting to it in situ, drawing from years of experience to manage the threat. In an attempt to quantify these positive actions, we are proposing an approach to extracting key behaviors within ASRS reports that can support the Safety II concept. Our analysis assumes that ASRS reports contain some descriptions of corrective actions that operators performed to prevent a situation from leading to an accident. Leveraging recent advances in Natural Language Process modeling, we have developed an approach to extract positive sentiment from reports, embed these positive statements in a vector space where they can be numerically analyzed, and clustering these statements into similar contextual categories. From these contextualized categories we can attempt to summarized and distilled aspects of the positive behavior. The goal is to identify categories of behavior that describe consistent operator techniques that supports the Safety II concept. With this information, airlines may enable learning from these positive actions, or address procedures that need to be changed to avoid having pilots implement a workaround. These insights can provide a lens into what is “going right” in the operations that may otherwise not be known widely within the community. It is envisioned that this approach can be extended to other narrative programs such as Line Operation Safety Audit or Learning Improvement Team reports where similar observed behavior can be analyzed to extract positive actions and inform the overall operations.

NLP↗

DOE OSTI2024

Exploring the Intersection of AI and Visualization in the Nuclear Industry

This presentation explores the impact of AI and visualization in advancing the nuclear industry by improving safety, operational efficiency, and decision-making processes. It highlights key applications such as real-time monitoring, predictive maintenance, and immersive training, while addressing challenges like data quality, regulatory hurdles, and the need for explainable AI. Additionally, the presentation outlines future directions, emphasizing the potential of AI-driven reactor design, advanced simulation tools, and ethical considerations to drive innovation and sustainability in nuclear operations.

99 GENERAL AND MISCELLANEOUS↗

NASA NTRS1999

Neural Networks Used to Compare Designed and Measured Time-Average Patterns

Electronic time-average holograms are convenient for comparing the measured vibration modes of fan blades with those calculated by finite-element models. At the NASA Lewis Research Center, neural networks recently were trained to perform what had been a simple visual comparison of the predictions of the design models with the measurements. Finite-element models were used to train neural networks to recognize damage and strain information encoded in subtle changes in the time-average patterns of cantilevers. But the design-grade finite element models were unable to train the neural networks to detect damage in complex blade shapes. The design-model-generated patterns simply did not agree well enough with the measured patterns. Instead, hybrid-training records, with measured time-average patterns as the input and model-generated strain information as the output, were used to effect successful training.

Decker, Arthur J.↗

DOE OSTI2023

Online evolutionary neural architecture search for multivariate non-stationary time series forecasting

Time series forecasting (TSF) is one of the most important tasks in data science. TSF models are usually pre-trained with historical data and then applied on future unseen datapoints. However, real-world time series data is usually non-stationary and models trained offline usually face problems from data drift. Models trained and designed in an offline fashion can not quickly adapt to changes quickly or be deployed in real-time. To address these issues, this work presents the Online NeuroEvolution-based Neural Architecture Search (ONE-NAS) algorithm, which is a novel neural architecture search method capable of automatically designing and dynamically training recurrent neural networks (RNNs) for online forecasting tasks. Without any pre-training, ONE-NAS utilizes populations of RNNs that are continuously updated with new network structures and weights in response to new multivariate input data. ONE-NAS is tested on real-world, large-scale multivariate wind turbine data as well as the univariate Dow Jones Industrial Average (DJIA) dataset. These results demonstrate that ONE-NAS outperforms traditional statistical time series forecasting methods, including online linear regression, fixed long short-term memory (LSTM) and gated recurrent unit (GRU) models trained online, as well as state-of-the-art, online ARIMA strategies. Additionally, results show that utilizing multiple populations of RNNs which are periodically repopulated provide significant performance improvements, allowing this online neural network architecture design and training to be successful.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Modeling MTS pyrolysis and SiC deposition kinetics using principal component analysis and neural networks

Accurate chemical kinetics modeling is crucial for improving the efficiency of chemical processing and synthesis of ceramic matrix composites. Detailed kinetic models are computationally expensive due to the large number of transported chemical species, while the simplified physics-based models, such as single-step global mechanisms, are efficient but often overlook key chemical intermediates and pathways. Recent deep learning approaches promise accurate and cost-effective models. Yet, they require additional closures for the transported nonlinear latent variables, complicating integration with existing solvers. In this work, we develop a hybrid linear—nonlinear reduced model for silicon carbide deposition from methyltrichlorosilane precursor by combining principal component analysis (PCA) and autoencoder (AE) neural network (NN) approaches. PCA is used to identify a smaller set of linear transport variables, enabling direct reuse of conventional transport solvers. NNs then reconstruct the full chemical state from these reduced variables. We demonstrate the method on a chemical vapor deposition reactor—comprising a gas-phase pyrolysis plug flow reactor and a heterogeneous surface reactor—over a wide range of temperatures, pressures, and residence times. Our PCA–AE model achieves high accuracy with only five transported scalars, achieving an eightfold cost reduction compared to detailed mechanisms, in both a priori (using data from the test set only) and a posteriori (coupled with a differential equation solver). In conclusion, notable errors arise primarily near training domain boundaries and for long residence times, indicating the need for domain shift indicators and better long-horizon predictions in future reduced chemistry model development.

autoencoder neural networks↗

DOE OSTI2022

Time-series forecasting using manifold learning, radial basis function interpolation, and geometric harmonics

We address a three-tier numerical framework based on nonlinear manifold learning for the forecasting of high-dimensional time series, relaxing the “curse of dimensionality” related to the training phase of surrogate/machine learning models. At the first step, we embed the high-dimensional time series into a reduced low-dimensional space using nonlinear manifold learning (local linear embedding and parsimonious diffusion maps). Then, we construct reduced-order surrogate models on the manifold (here, for our illustrations, we used multivariate autoregressive and Gaussian process regression models) to forecast the embedded dynamics. Finally, we solve the pre-image problem, thus lifting the embedded time series back to the original high-dimensional space using radial basis function interpolation and geometric harmonics. The proposed numerical data-driven scheme can also be applied as a reduced-order model procedure for the numerical solution/propagation of the (transient) dynamics of partial differential equations (PDEs). In conclusion, we assess the performance of the proposed scheme via three different families of problems: (a) the forecasting of synthetic time series generated by three simplistic linear and weakly nonlinear stochastic models resembling electroencephalography signals, (b) the prediction/propagation of the solution profiles of a linear parabolic PDE and the Brusselator model (a set of two nonlinear parabolic PDEs), and (c) the forecasting of a real-world data set containing daily time series of ten key foreign exchange rates spanning the time period 3 September 2001–29 October 2020.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Optimization of Water-Alternating-CO2 Injection Field Operations Using a Machine-Learning-Assisted Workflow

Summary This paper will present a robust workflow to address multiobjective optimization (MOO) of carbon dioxide (CO2)-enhanced oil recovery (EOR)-sequestration projects with a large number of operational control parameters. Farnsworth unit (FWU) field, a mature oil reservoir undergoing CO2 alternating water injection (CO2-WAG) EOR, will be used as a field case to validate the proposed optimization protocol. The expected outcome of this work would be a repository of Pareto-optimal solutions of multiple objective functions, including oil recovery, carbon storage volume, and project economics. FWU’s numerical model is used to demonstrate the proposed optimization workflow. Because using MOO requires computationally intensive procedures, machine-learning-based proxies are introduced to substitute for the high-fidelity model, thus reducing the total computation overhead. The vector machine regression combined with the Gaussian kernel (Gaussian-SVR) is used to construct proxies. An iterative self-adjusting process prepares the training knowledge base to develop robust proxies and minimizes computational time. The proxies’ hyperparameters will be optimally designed using Bayesian optimization to achieve better generalization performance. Trained proxies will be coupled with multiobjective particle swarm Optimization (MOPSO) protocol to construct the Pareto-front solution repository. The outcomes of this workflow will be a repository containing Pareto-optimal solutions of multiple objectives considered in the CO2-WAG project. The proposed optimization workflow will be compared with another established methodology using a multilayer neural network (MLNN) to validate its feasibility in handling MOO with a large number of parameters to control. Optimization parameters used include operational variables that might be used to control the CO2-WAG process, such as the duration of the water/gas injection period, producer bottomhole pressure (BHP) control, and water injection rate of each well included in the numerical model. It is proved that the workflow coupling Gaussian-SVR proxies and the iterative self-adjusting protocol is more computationally efficient. The MOO process is made more rapid by squeezing the size of the required training knowledge base while maintaining the high accuracy of the optimized results. The outcomes of the optimization study show promising results in successfully establishing the solution repository considering multiple objective functions. Results are also verified by validating the Pareto fronts with simulation results using obtained optimized control parameters. The outcome from this work could provide field operators an opportunity to design a CO2-WAG project using as many inputs as possible from the reservoir models. The proposed work introduces a novel concept that couples Gaussian-SVR proxies with a self-adjusting protocol to increase the computational efficiency of the proposed workflow and to guarantee the high accuracy of the obtained optimized results. More importantly, the workflow can optimize a large number of control parameters used in a complex CO2-WAG process, which greatly extends its utility in solving large-scale MOO problems in various projects with similar desired outcomes.

Energy & Fuels↗

DOE OSTI2023

Machine-Learning-Based Rotating Detonation Engine Diagnostics: Evaluation for Application in Experimental Facilities

Real-time monitoring of combustion behavior is a crucial step toward actively controlled rotating detonation engine (RDE) operation in laboratory and industrial environments. Various machine learning methods have been developed to advance diagnostic efficiencies from conventional postprocessing efforts to real-time methods. Here this work evaluates and compares conventional techniques alongside convolutional neural network (CNN) architectures trained in previous studies, including image classification, object detection, and time series classification, according to metrics affecting diagnostic feasibility, external applicability, and performance. Real-time, capable diagnostics are deployed and evaluated using an altered experimental setup. Image-based CNNs are applied to externally provided images to approximate dataset restrictions. Image classification using high-speed chemiluminescence images and time series classification using high-speed flame ionization and pressure measurements achieve classification speeds enabling real-time diagnostic capabilities, averaging laboratory-deployed diagnostic feedback rates of 4–5 Hz. Object detection achieves the most refined resolution of 20 μs in postprocessing. Image and time series classification require the additional correlation of sensor data, extending their time-step resolutions to 80 ms. Comparisons show that no single diagnostic approach outperforms its competitors across all metrics. This finding justifies the need for a machine learning portfolio containing a host of networks to address specific needs throughout the RDE research community.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS2000

A Flight Training Simulator for Instructing the Helicopter Autorotation Maneuver (Enhanced Version)

Autorotation is a maneuver that permits a safe helicopter landing when the engine loses power. A catastrophe may occur if the pilot's control inputs are incorrect, insufficient, excessive, or poorly timed. Due to the danger involved, full-touchdown autorotations are very rarely practiced. Because in-flight autorotation training is risky, time-consuming, and expensive, the objective of the project was to develop the first helicopter flight simulator expressly designed to train students in this critical maneuver. A central feature of the project was the inclusion of an enhanced version of the Pilot-Rotorcraft Intelligent Symbology Management Simulator (PRISMS), a virtual-reality system developed by Anacapa Sciences and Thought Wave. A task analysis was performed to identify the procedural steps in the autorotation, to inventory the information needed to support student task performance, to identify typical errors, and to structure the simulator's practice environment. The system provides immediate knowledge of results, extensive practice of perceptual-motor skills, part-task training, and augmented cueing in a realistic cockpit environment. Additional work, described in this report, extended the capabilities of the simulator in three areas: 1. Incorporation of visual training aids to assist the student in learning the proper appearance of the visual scene when the maneuver is being properly performed; 2. Introduction of the requirement to land at a particular spot, as opposed to the wide, flat open field initially used, and development of appropriate metrics of success; and 3. Inclusion of wind speed and wind direction settings (and random variability settings) to add a more realistic challenge in "hitting the spot."

Rogers, Steven P.↗

DOE OSTI2024

ML Classifier Fusion for Three Data Streams with Quality Inversely Proportional to Time Resolution

We consider a monitoring scenario of phenomenon using three different streams of measurements whose quality is proportional to their constant inter-arrival times. Each measurement of a stream needs to be binary-classified to reflect the state of interest of the phenomenon. A set of classifiers is separately trained and fused for each stream at its time resolution using measurements collected under known states. We present a machine learning method to fuse the outputs of these fusers to provide a final classification at the finest time resolution. We show that this fused-fusers method provides decisions with likely superior classification probability compared to the best individual classifiers and fused-classifiers. We derive generalization equations that guarantee a superior classification probability of fused-fusers with a confidence probability specified by the classifiers’ generalization equations. We apply these results to study a practical problem of classifying Pu/Np target dissolution events at a radiochemical processing facility using gamma spectral measurements of effluent flows.

Rao, Nageswara↗

DOE OSTI2024

Scalable learning of potentials to predict time-dependent Hartree–Fock dynamics

We propose a framework to learn the time-dependent Hartree–Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Although the entire TDHF Hamiltonian, including the inter-electronic potential, can be computed from first principles, we use this problem as a testbed to develop strategies that can be applied to learn a priori unknown terms that arise in other methods/approaches to quantum dynamics, e.g., emerging problems such as learning exchange–correlation potentials for time-dependent density functional theory. We develop, train, and test three models of the TDHF inter-electronic potential, each parameterized by a four-index tensor of size up to 60 × 60 × 60 × 60. Two of the models preserve Hermitian symmetry, while one model preserves an eight-fold permutation symmetry that implies Hermitian symmetry. Across seven different molecular systems, we find that accounting for the deeper eight-fold symmetry leads to the best-performing model across three metrics: training efficiency, test set predictive power, and direct comparison of true and learned inter-electronic potentials. All three models, when trained on ensembles of field-free trajectories, generate accurate electron dynamics predictions even in a field-on regime that lies outside the training set. To enable our models to scale to large molecular systems, we derive expressions for Jacobian-vector products that enable iterative, matrix-free training.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Chemometrics and Experimental Design for the Quantification of Nitrate Salts in Nitric Acid: Near-Infrared Spectroscopy Absorption Analysis

Implementing remote, real-time spectroscopic monitoring of radiochemical processing streams in hot cell environments requires efficiency and simplicity. The success of optical spectroscopy for the quantification of species in chemical systems highly depends on representative training sets and suitable validation sets. Selecting a training set (i.e., calibration standards) to build multivariate regression models is both time- and resource-consuming using standard one-factor-at-a-time approaches. This study describes the use of experimental design to generate spectral training sets and a validation set for the quantification of sodium nitrate (0–1 M) and nitric acid (0.1–10 M) using the near-infrared water band centered at 1440 nm. Partial least squares regression models were built from training sets generated by both D- and I-optimal experimental designs and a one-factor-at-a-time approach. The prediction performance of each model was evaluated by comparing the bias and standard error of prediction for statistical significance. D- and I-optimal designs reduced the number of samples required to build regression models compared with one-factor-at-a-time while also improving performance. Models must be confirmed against a validation sample set when minimizing the number of samples in the training set. The D-optimal design performed the best when considering both performance and efficiency by improving predictive capability and reducing number of samples in the training set by 64% compared with the one-factor-at-a-time approach. The experimental design approach objectively selects calibration and validation spectral data sets based on statistical criterion to optimize performance and minimize resources.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2022

AI Data Quality Monitoring with Hydra

Hydra is an extensible framework for training and managing AI for near real time monitoring that aims to replace the tedious and repetitive data quality monitoring activities the shift crew and online monitoring coordinator typically perform. It continuously scans incoming data in the form of monitoring plots for signs of problems, flagging them for human review. A web app was developed such that experts can efficiently label images for training. Labels are stored in a database for use in training and model validation. Backed up by a comprehensive database, it utilizes an additional web based front-end for viewing the current monitoring status from anywhere in the world. The system has been in production use for the GlueX experiment at Jefferson Lab for more than 2 years with new features still under active development.

Britton, Thomas↗