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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

RINO: Renormalization Group Invariance with No Labels

A common challenge with supervised machine learning (ML) in high energy physics (HEP) is the reliance on simulations for labeled data, which can often mismodel the underlying collision or detector response. To help mitigate this problem of domain shift, we propose RINO (Renormalization Group Invariance with No Labels), a self-supervised learning approach that can instead pretrain models directly on collision data, learning embeddings invariant to renormalization group flow scales. In this work, we pretrain a transformer-based model on jets originating from quantum chromodynamic (QCD) interactions from the JetClass dataset, emulating real QCD-dominated experimental data, and then finetune on the JetNet dataset -- emulating simulations -- for the task of identifying jets originating from top quark decays. RINO demonstrates improved generalization from the JetNet training data to JetClass data compared to supervised training on JetNet from scratch, demonstrating the potential for RINO pretraining on real collision data followed by fine-tuning on small, high-quality MC datasets, to improve the robustness of ML models in HEP.

Hao, Zichun [Caltech] (ORCID:0000000256244907)↗
DOE OSTI2018

Using Rule-Based Models for Weak Supervised Learning: A ChemNet for Transferable Chemical Property Prediction

With access to large datasets, deep neural networks (DNN) have achieved human-level accuracy in image and speech recognition tasks. However, in chemistry, data is inherently small and fragmented. In this work, we develop an approach of integrating rule-based knowledge into the Chemception CNN model via transfer learning techniques. The resulting model, ChemNet, is a transferable and generalizable deep neural network for chemical property prediction that learns in a semi-supervised manner from large unlabeled chemical databases. When ChemNet is further fine-tuned on 3 smaller datasets to predict chemical properties that it was not originally trained on, we show that ChemNet exceeds the accuracy of existing Chemception CNN models and other contemporary DNN models that were trained using conventional supervised learning approaches. These results indicate that pre-training ChemNet on a large diverse chemical database while incorporating chemistry domain knowledge, enables the development of more generalizable deep neural networks for the prediction of novel chemical properties.

Artificial Intelligence, Cheminformatics, Computat↗
NASA NTRSDate not supplied

Revolutionizing Earth Science with Generalized AI Models

Foundation Models (FM) are generalized Artificial Intelligence (AI) models that are designed to replace a task or an application-specific model and can be used for many downstream applications. These FM can be built on any sequence data and are trained utilizing self-supervised approaches. The obstacle of creating a sizable labeled dataset for training is removed by using self-supervised learning. Most FM employ transformer design that takes advantage of the idea of self-attention, allowing the network to represent the impact of distant data points on one another in space and time. The FM models show emergent qualities that are induced from the data. FM can become a valuable tool for Earth science researchers. Due to the size of these models, downstream applications built fine-tuning these FM perform better and exhibit greater accuracy than models created from scratch. FM significantly lowers the entry barrier in terms of both the time and effort required to develop various downstream applications. For some scientific datasets, such as optical remote sensing data, FM can speed up processes like classification, object detection and prediction. By eliminating the training data bottleneck and maximizing the usage of science data, FM can make it simpler to integrate AI into scientific research. Initial results for three different FMs will be presented.

Rahul Ramachandran↗
DOE OSTI2016

In-situ trainable intrusion detection system

A computer implemented method detects intrusions using a computer by analyzing network traffic. The method includes a semi-supervised learning module connected to a network node. The learning module uses labeled and unlabeled data to train a semi-supervised machine learning sensor. The method records events that include a feature set made up of unauthorized intrusions and benign computer requests. The method identifies at least some of the benign computer requests that occur during the recording of the events while treating the remainder of the data as unlabeled. The method trains the semi-supervised learning module at the network node in-situ, such that the semi-supervised learning modules may identify malicious traffic without relying on specific rules, signatures, or anomaly detection.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Convergence of variational Monte Carlo simulation and scale-invariant pre-training

We provide theoretical convergence bounds for the variational Monte Carlo (VMC) method as applied to optimize neural network wave functions for the electronic structure problem. Here, we study both the energy minimization phase and the supervised pre-training phase that is commonly used prior to energy minimization. For the energy minimization phase, the standard algorithm is scale-invariant by design, and we provide a proof of convergence for this algorithm without modifications. The pre-training stage typically does not feature such scale-invariance. We propose using a scale-invariant loss for the pretraining phase and demonstrate empirically that it leads to faster pre-training.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1982

An evaluation of thematic mapper simulator data for mapping forest cover

Computer-aided analysis techniques applied to Thematic Mapper Simulator (TMS) data were evaluated for the purpose of mapping forest cover types. Classification results obtained using a supervised set of training statistics and various combinations of three and four channel subsets of the seven available TMS channels are compared for the L2 (Minimum Euclidean Distance), GML (Gaussian Maximum Likelihood), and SECHO (Supervised Extraction and Classification of Homogeneous Objects) classification algorithms. SECHO performed significantly better than either of the two per-point classifiers for the untransformed data. Overall classification results of the Karhunen-Loeve transformation increased for the L2 algorithm, but decreased for both the GML and SECHO algorithms.

Dean, M. E.↗
NASA NTRSDate not supplied

A Quantitative Analysis on the Use of Supervised Machine Learning in Earth Science

Recent review papers (Ball et al., 2017; Reichstein et al., 2019) have investigated the opportunities and challenges in applying supervised machine learning (ML) techniques to Earth science problems. A common challenge is the lack of training (or labeled) data. Supervised ML, and especially deep learning (DL), require large training datasets. While there are large, open access Earth science archives, the data typically require preprocessing in preparation for supervised ML, frequently including manual labeling. Our objective is to understand the landscape of supervised ML in the Earth sciences, including which research communities have most rapidly adopted supervised ML, which algorithms are applied, and what data are used to train these algorithms. We conducted a literature survey of Earth science papers published during the last 10 years in journals from the American Geophysical Union (AGU), American Meteorological Society (AMS), the Institute of Electrical and Electronics Engineers(IEEE), and the Society of Photo-Optical Instrumentation Engineers (SPIE). We identified papers containing the terms ML, DL, or the names of individual supervised ML algorithms. "Earth science" is an additional required search term for IEEE and SPIE. We investigate trends in supervised ML usage during the 10-year study period, and manually analyzed AGU papers from 2018-2019 to enable deep-dive statistics.

Katrina S Virts↗
DOE OSTI2024

Hamiltonian learning using machine-learning models trained with continuous measurements

Here, we build upon recent work on the use of machine-learning models to estimate Hamiltonian parameters using continuous weak measurement of qubits as input. We consider two settings for the training of our model: (1) supervised learning, where the weak-measurement training record can be labeled with known Hamiltonian parameters, and (2) unsupervised learning, where no labels are available. The first has the advantage of not requiring an explicit representation of the quantum state, thus potentially scaling very favorably to a larger number of qubits. The second requires the implementation of a physical model to map the Hamiltonian parameters to a measurement record, which we implement using an integrator of the physical model with a recurrent neural network to provide a model-free correction at every time step to account for small effects not captured by the physical model. We test our construction on a system of two qubits and demonstrate accurate prediction of multiple physical parameters in both the supervised context and the unsupervised context. We demonstrate that the model benefits from larger training sets, establishing that it is “learning,” and we show robustness regarding errors in the assumed physical model by achieving accurate parameter estimation in the presence of unanticipated single-particle relaxation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

UVCGAN: UNet Vision Transformer cycle-consistent GAN for unpaired image-to-image translation

Unpaired image-to-image translation has broad applications in art, design, and scientific simulations. One early breakthrough was CycleGAN that emphasizes one-to-one mappings between two unpaired image domains via generative-adversarial networks (GAN) coupled with the cycle-consistency constraint, while more recent works promote one-to-many mapping to boost diversity of the translated images. Motivated by scientific simulation and one-to-one needs, this work revisits the classic CycleGAN framework and boosts its performance to outperform more contemporary models without relaxing the cycle-consistency constraint. To achieve this, we equip the generator with a Vision Transformer (ViT) and employ necessary training and regularization techniques. Compared to previous best-performing models, our model performs better and retains a strong correlation between the original and translated image. An accompanying ablation study shows that both the gradient penalty and self-supervised pre-training are crucial to the improvement. To promote reproducibility and open science, the source code, hyperparameter configurations, and pre-trained model are available at https: //github.com/LS4GAN/uvcgan.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Quantum circuit fidelity estimation using machine learning

The computational power of real-world quantum computers is limited by errors. When using quantum computers to perform algorithms which cannot be efficiently simulated classically, it is important to quantify the accuracy with which the computation has been performed. In this work, we introduce a machine learning-based technique to estimate the fidelity between the state produced by a noisy quantum circuit and the target state corresponding to ideal noise-free computation. Our machine learning model is trained in a supervised manner, using smaller or simpler circuits for which the fidelity can be estimated using other techniques like direct fidelity estimation and quantum state tomography. Here we demonstrate that, for simulated random quantum circuits with a realistic noise model, the trained model can predict the fidelities of more complicated circuits for which such methods are infeasible. In particular, we show that the trained model may make predictions for circuits with higher degrees of entanglement than were available in the training set and that the model may make predictions for non-Clifford circuits even when the training set included only Clifford-reducible circuits. This empirical demonstration suggests classical machine learning may be useful for making predictions about beyond-classical quantum circuits for some non-trivial problems.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

Predicting the Seawater Chemistry of an Ocean World Using Machine Learning on Isotopic Measurements of Volatile CO2

Introduction: Given the long time intervals required for data transmission to and from ocean worlds targets, low bandwidth for data transmission, time required for data processing and analysis, and potentially extreme radiation environments (e.g., Europa), it is clear that ocean worlds missions will need more autonomous flight instruments and software in order to achieve established science goals. Protracted time intervals for data analysis (e.g., Europa Lander) strongly motivates the development of rapid, consistent and streamlined methods for interpreting data from flight mass spectrometers to e.g., determine how mass spectra from a plume or surface liquid/ice relates to the surface/subsurface. Since mass spectrometry also has the potential to correctly identify biosignatures[1], it is imperative that such methods for interpreting data are consistent and accurate. We used 848 isotope ratio mass spectra from laboratory analyses of CO2 that interacted with ocean worlds-relevant seawaters as a ‘training’ dataset for ‘unsupervised’ machine learning. In unsupervised learning, characteristics of the data are not labeled or linked, and any similarities found only result from the neural network. CO2 isotopologues analyzed for this dataset mimic the remote measurements of CO2 by a flight mass spectrometer, and are detailed in Theiling [2]. From this dataset, we used measured features of the spectra, such as retention time, intensity, and (isotopologue) mass ratios as inputs for our autoencoder neural network. Our neural network was trained to find similarities in these and other spectral features for seawaters of a particular composition and amount of initial CO2. Successful training then created an output of these similarities for various seawaters, which included MgSO4, Na2SO4, NaCl, MgCl2, KCl, and NaHCO3, and combinations of these salts. We then applied dimensionality reduction techniques such as Principal Component Analysis (PCA), T-Distributed Stochastic Neighbor Embedding (TSNE), and Uniform Manifold Approximation and Projection (UMAP) to demonstrate latent data features as a two-dimensional projection in a unitless, high-dimensional space. In this projection, a data point represents the combined effect of spectral features such as intensity, retention time, and isotope ratio. Our initial UMAP demonstrates data clustering (organization of the data by the neural network) based on the amount of CO2 that had initially interacted with each seawater. Further training using more ‘supervised’ learning techniques demonstrate strong clustering of preliminary data based on initial CO2 concentration, seawater chemical composition, and ionic strength (salinity). Our preliminary work therefore suggests that machine learning has the potential to identify compositional variants of an ocean world seawater based on mass spectra from volatile CO2 measurements. Acknowledgments: This work was funded through a Strategic Task Group at NASA Goddard Space Flight Center. The training dataset was collected through funding from the Oklahoma Space Grant Consortium. References: [1] Pappalardo, R. et al. (2013) Astrobiology, 13, 740–773. [2] Theiling (2020) Icarus, 114216.

Europa↗
DOE OSTI2025

CRCNS22 Learning Rules in the Hippocampus and their Mapping to Neuromorphic Systems (Final Technical Report)

Large scale biologically-realistic computational models are key to investigating the interplay between structure and function in nervous systems, thus paving the way to new clinical methods and neuro-inspired computing solutions. This project focuses on the hippocampus, in particular the CA3-CA1 regions, due to their role in associative learning and memory, pattern separation and completion, and spatial navigation. Investigations into the neuronal organization and learning rule(s) of this circuit can shed light into how declarative memories are formed, stored, recalled and forgotten and inform computational, experimental and clinical neuroscience work. Our project aims at developing a novel data-driven methodology supported by a broad heterogeneous base of neuroscience experimental knowledge and inspired from advances in computer science and engineering. Specifically, this work will benchmark existing and new learning rules within a full-scale spiking neural network simulation of the CA3-CA1 region. The model will be based on an open-source repository, called the Hippocampome, which contains neuronal morphologies, firing patterns, synapse probabilities, and most other required parameters for all known neuron types in the rodent hippocampal formation. The model will be first trained in a supervised fashion for associative memory tasks using backpropagation through time traditionally used in computer science, enhanced with a new technique called the surrogate gradient method. This optimization method will be used to obtain a global loss minimization, but it is not biologically inspired as it assumes the use of data not locally available to the synapses. However, we propose its use as a benchmarking tool, to compare the training performance of local biologically plausible and hardware-mappable learning rules at scale. New rules or combinations will be proposed and tested as needed, based on the obtained results. Progress in this area will also drive the development of novel hardware-mappable algorithms for continual lifelong learning and categorization of new events from few presented examples. This project goes beyond the existing state-of-the-art by looking at large scale realistic neuronal circuits as networks trainable via global optimization methods such as surrogate gradient descent. The objective function of the brain that supports learning is largely unknown, but it is likely that it operates through local learning rules. Studying network trajectories around local minima as proposed in this work represents a useful strategy for understanding whether a network is training by using a specific (set of) learning rule(s). Starting from a completely untrained network is a challenging test since it is difficult to determine how the learning rule affects the trajectory of the network. This interdisciplinary project will help understand what rule governs learning in these regions or if multiple learning rules are involved. The work will develop a robust methodology to measure if the network is converging to the target solution, oscillating around it, or diverging away.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2007

Development and Assessment of a Novel Training Package for Basic Maneuvering Tasks on a Flight Simulator Using Self Instruction Methods and Above Real Time Training (ARTT)

One result of the relatively recent advances in computing technology has been the decreasing cost of computers and increasing computational power. This has allowed high fidelity airplane simulations to be run on personal computers (PC). Thus, simulators are now used routinely by pilots to substitute real flight hours for simulated flight hours for training for an aircraft type rating thereby reducing the cost of flight training. However, FAA regulations require that such substitution training must be supervised by Certified Flight Instructors (CFI). If the CFI presence could be reduced or eliminated for certain tasks this would mean a further cost savings to the pilot. This would require that the flight simulator have a certain level of 'intelligence' in order to provide feedback on pilot performance similar to that of a CFI. The 'intelligent' flight simulator would have at least the capability to use data gathered from the flight to create a measure for the performance of the student pilot. Also, to fully utilize the advances in computational power, the simulator would be capable of interacting with the student pilot using the best possible training interventions. This thesis reports on the two studies conducted at Tuskegee University investigating the effects of interventions on the learning of two flight maneuvers on a flight simulator and the robustness and accuracy of calculated performance indices as compared to CFI evaluations of performance. The intent of these studies is to take a step in the direction of creating an 'intelligent' flight simulator. The first study deals with the comparisons of novice pilot performance trained at different levels of above real-time to execute a level S-turn. The second study examined the effect of out-of-the-window (OTW) visual cues in the form of hoops on the performance of novice pilots learning to fly a landing approach on the flight simulator. The reliability/robustness of the computed performance metrics was assessed by comparing them with the evaluations of the landing approach maneuver by a number of CFIs.

Ali, Syed Firasat↗
NASA NTRS2007

An Evaluation of Training Interventions and Computed Scoring Techniques for Grading a Level Turn Task and a Straight In Landing Approach on a PC-Based Flight Simulator

One result of the relatively recent advances in computing technology has been the decreasing cost of computers and increasing computational power. This has allowed high fidelity airplane simulations to be run on personal computers (PC). Thus, simulators are now used routinely by pilots to substitute real flight hours for simulated flight hours for training for an aircraft type rating thereby reducing the cost of flight training. However, FAA regulations require that such substitution training must be supervised by Certified Flight Instructors (CFI). If the CFI presence could be reduced or eliminated for certain tasks this would mean a further cost savings to the pilot. This would require that the flight simulator have a certain level of 'intelligence' in order to provide feedback on pilot perfolmance similar to that of a CFI. The 'intelligent' flight sinlulator would have at least the capability to use data gathered from the flight to create a measure for the performance of the student pilot. Also, to fully utilize the advances in computational power, the sinlulator would be capable of interacting with the student pilot using the best possible training interventions. This thesis reposts on the two studies conducted at Tuskegee University investigating the effects of interventions on the learning of two flight maneuvers on a flight sinlulator and the robustness and accuracy of calculated perfornlance indices as compared to CFI evaluations of performance. The intent of these studies is to take a step in the direction of creating an 'intelligent' flight simulator. The first study deals with the comparisons of novice pilot performance trained at different levels of above real-time to execute a level S-turn. The second study examined the effect of out-of-the-window (OTW) visual cues in the form of hoops on the performance of novice pilots learning to fly a landing approach on the flight simulator. The reliability/robustness of the computed performance metrics was assessed by comparing them with the evaluations of the landing approach maneuver by a number of CFIs.

Heath, Bruce E.↗
NASA NTRS2024

Recommendations on Evidence and Process for Certification of Learning-enabled Components in Aerospace Systems

This report primarily identifies a collection of relevant and necessary evidence for assurance of machine learnt components (MLCs)—also known as learning-enabled components—integrated into aircraft systems, and gives preliminary suggestions on the elements of a certification process that invoke the identified evidence. The main focus is on feedforward neural networks that are static and trained offline through supervised learning. A brief background on the generic elements of the lifecycle of an MLC is given to contextualize the assurance considerations and, consequently, the evidence that is relevant and necessary to support certification. At the level of an MLC, those considerations relate to: (i) the consistency and correctness of MLC contributions to system functions in the context of a validated functional intent; and (ii) the absence of MLC contributions to aircraft-level failure conditions. At an ML model level, confidence in model and data properties contribute to assurance of the containing MLC, in particular: (a) generalizability and robustness of models, in the presence of inputs not previously seen during training, disturbances to inputs, and unexpected inputs; and (b) valid data, i.e., data that are at least representative, relevant, complete, and accurate. Evidence for the above span the elements of the ML lifecycle, and includes, at a minimum, lifecycle artifacts that pertain to: (1) properties of requirements capturing functional intent, safety constraints, and aspects of the intended use and operating environment; (2) model performance, model complexity and design, and algorithm choice; (3) achievement of required performance at the levels of a trained model during model development, a trained model after model development is complete, and a trained model that is transformed into an executable equivalent; (4) model implementation aspects necessary for transforming a trained model into the executable equivalent; (5) integration of the executable trained model into the containing MLC, and eventually the larger system; and, (6) lastly, the verification and validation (V&V) of each of the above. Such V&V lifecycle artifacts themselves include: aspects of coverage, e.g., of various levels of requirements by the input space of the model and the data; traceability (where applicable); application of formal methods for property specification, analysis, and checking. Examples of evidence generation methods and tools further ground the discussion on what constitutes evidence, and the contribution to assurance during certification. The identified assurance considerations and supporting evidence is not a comprehensive set. Additionally, neither what should be considered as sufficient evidence relative to the assigned criticality of an MLC, nor how criticality ought to be determined and adjusted, have been considered in this report. However, suggestions are made for potential activities of the ML lifecycle that are aimed at providing confidence that an MLC can be relied upon when integrated into its containing (aircraft) system. Those activities are proposed as candidate elements of a certification process for MLCs. The main purpose of this report to inform regulatory guidance and consensus standards that may be used to meet the safety intent of the applicable regulations.

Aviation safety↗
DOE OSTI2018

Machine learning for graph-based representations of three-dimensional discrete fracture networks

Structural and topological information play a key role in modeling flow and transport through fractured rock in the subsurface. Discrete fracture network (DFN) computational suites such as dfnWorks (Hyman et al. Comput. Geosci. 84, 10–19 2015) are designed to simulate flow and transport in such porous media. Flow and transport calculations reveal that a small backbone of fractures exists, where most flow and transport occurs. Restricting the flowing fracture network to this backbone provides a significant reduction in the network’s effective size. However, the particle-tracking simulations needed to determine this reduction are computationally intensive. Such methods may be impractical for large systems or for robust uncertainty quantification of fracture networks, where thousands of forward simulations are needed to bound system behavior. In this paper, we develop an alternative network reduction approach to characterizing transport in DFNs, by combining graph theoretical and machine learning methods. We consider a graph representation where nodes signify fractures and edges denote their intersections. Using random forest and support vector machines, we rapidly identify a subnetwork that captures the flow patterns of the full DFN, based primarily on node centrality features in the graph. Our supervised learning techniques train on particle-tracking backbone paths found by dfnWorks, but run in negligible time compared to those simulations. In conclusion, we find that our predictions can reduce the network to approximately 20% of its original size, while still generating breakthrough curves consistent with those of the original network.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Model-Free Voltage Control of Active Distribution System with PVs Using Surrogate Model-Based Deep Reinforcement Learning

Accurate knowledge of the distribution system topology and parameters is required to achieve good voltage control performance, but this is difficult to obtain in practice. This paper proposes a physical-model-free voltage control method based on a surrogate-model-enabled deep reinforcement learning approach. Specifically, a surrogate model is trained in a supervised manner using the recorded limited number of historical data to learn the relationship between the power injections and voltage fluctuations of each node. Then, the deep reinforcement learning algorithm is applied to learn an optimal control strategy from the experiences obtained by continuous interactions with the surrogate model. The proposed method can achieve physical-model-free control of unbalanced distribution network and inform real-time decisions to deal with fast voltage fluctuations caused by the rapid variation of PV generation. Simulation results on an unbalance IEEE 123-bus system show that the proposed method can achieve similar performance as that of perfect physical-model-based approaches while being advantageous over other traditional methods.

active distribution network↗
DOE OSTI2025

From clutter to clarity: Emergent neural operators via questionnaire metrics

Real-world datasets in chemical engineering and bioengineering processes—such as those from catalytic reactors, multiphase flows, polymerization reactors, bioreactors, and clinical trials—can often be unlabeled or disorganized, rendering the training of existing supervised learning models ineffective at learning the underlying dynamics. To salvage these datasets for decision-making, we first seek to obtain clarity from the cluttered data. Here, we present a framework for developing “structural” generative models, discovering emergent equations, and constructing efficient emulators from scrambled datasets by integrating unsupervised organizational learning techniques (Questionnaires) with advanced deep learning architectures (Deep Hidden Physics Models and Deep Operator Networks). Our approach is demonstrated on two illustrative model systems: (a) a 1D advection–diffusion partial differential equation representing a winding underground pipe and (b) an ensemble of Stuart–Landau oscillators, an agent-based system of coupled ordinary differential equations. In both cases, we successfully reconstruct meaningful spatial, temporal, and parameter embeddings from scrambled data, enabling good predictions of system dynamics. As a result, we highlight the framework’s potential for broader applications, enabling data-driven system identification in fields with inherently disorganized or hidden parameter spaces.

42 ENGINEERING↗