Search NASA⌕ Search

SEARCH · Search NASA

Results for “Active Learning”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

A Framework for Software Health Management Using Bayesian Statistics

Software Health Management (SWHM) must make sure that the software always remains in safe and healthy regions of the state space. Boundaries between healthy and unhealthy regions are important for the detection of violations and health management.In this position paper, we present a framework, which employs techniques from Bayesian statistical modeling and active learning to efficiently characterize health boundaries in high-dimensional spaces. We will discuss, how this framework supports SWHM during design time and during operation of learning/adapting software systems

software health management↗
NASA NTRSDate not supplied

NASA GLOBE Clouds: Matching your sky observations to multiple satellite data

Have you ever wondered how your view of the sky compares to satellite data? The NASA GLOBE Clouds team at NASA Langley Research Center in Hampton, VA, matches ground-cloud observations taken by citizen scientists through the GLOBE Program to geostationary satellites as well as to Terra, Aqua, and CALIPSO satellites. The result is the NASA GLOBE Clouds satellite match table sent in a NASA personalized email summarizing both ground-cloud and satellite observations. The table contains ground-cloud and satellite values of total cloud cover and cloud cover by height (low, mid, high), cloud opacity and cloud phase. The satellite match table also includes images from the respective satellites centered on the latitude and longitude of the ground-cloud report entered through the GLOBE Program. Participants can receive satellite flyover notifications for their location through the GLOBE Observer app or through the satellite flyover schedule. This presentation will engage the audience through a live demonstration showing how to access GLOBE Clouds data visualization tools and view corresponding satellite imagery and data. We will also discuss best practices suggested by classroom teachers and undergraduate professors in incorporating active learning and satellite data analysis.

Marilé Colón Robles↗
NASA NTRS2024

Artificial Intelligence Medical Support for Long-Duration Space Missions

We envision an artificial intelligence (AI) based system that will provide support and recommendations to the crew medical officer (CMO) and ground flight surgeon during long-duration space missions. Such a system would be pretrained on the knowledgebase of clinical knowledge on Earth, minimizing the amount of Earth data that needs to be transferred into space. Then during deployment, the system would be constantly refined through active learning from diverse streams of data from sensors in the spacecraft, data collected daily from individual astronauts, and human-in-the-loop feedback from the crew. The model could be interrogated for predictions and recommendations on personalized crew health based on the overall status of the spacecraft, medicinal stores, and status of other crew members. Adaptation techniques would be used to incorporate spaceflight data that have very different distributions from the training data due to the extreme environment. Edge computing and the most advanced neuromorphic processing would enable computation in scenarios with low power and bandwidth, while dimensionality reduction would be employed to ensure that the input data streams from spaceflight are as small as possible. In order to realize this long-term vision, several hardware and software aspects need to be developed and assembled. First, models pretrained on Earth biomedical data would need to be evaluated for predictive accuracy, and the best one selected. That model would need to be adapted to learn from diverse, sparse, and inconsistently measured data streams, as well as human-in-the-loop feedback. A data integration, standardization, and dimensionality reduction methodology would need to be developed to handle all data types and feed them into the model. Once the software and data infrastructure is developed, it would need to be integrated with small footprint compute processors and tested in high-radiation, high-vibration, unregulated temperature situations. As a short-term goal, we recommend to focus on the development of the data and model software structure. Several large language models (LLM) already exist that have been trained on Earth biomedical and clinical knowledgebases, including BioMedLLM, Med-PaLM, SPOKE LLM, and Foresight. These models need to be evaluated for accuracy and the best one chosen for a proof-of-concept structure, while maintaining awareness of the accelerating AI field and incorporating any newly improved model architectures as needed. Then, we recommend to develop a database of synthetic data types to mimic the diverse data streams that are expected in a long-duration space mission. This should include environmental and microbial data from the spacecraft, non-invasive data from wearables and point-of-care devices employed by astronauts, and more invasive molecular and physiological monitoring of clinical and biomarker data from astronauts. The data standardization methodology should be developed, and these data streams used to refine the clinical LLM. Several scenarios should be developed that could plausibly come up in a long-duration space mission, and changes or aberrations introduced to the data at specific times to mimic these scenarios. Then, question and answer tasks should be designed to interrogate the model for predictions and recommendations, with acceptable answers already identified.

Artificial Intelligence↗
DOE OSTI2024

Accelerating Thermochemical Equilibrium Calculations for Nuclear Reactor Applications

Thermochemical properties play a key role in modeling and simulation of several key phenomena in nuclear reactors. There has been an increasing interest in incorporating CALPHAD-based formulations in multiphysics simulations including for Molten Salt Reactors where knowledge of phase evolution of the salt and the chemical potentials of various elements are of utmost importance in source term analyses and redox control. However, the size of such simulations is often limited by the high computational cost of full thermodynamic equilibrium calculations. This work discusses the current efforts aimed at accelerating thermochemical equilibrium calculations for multiphysics simulations performed using the open-source finite element / finite volume code Multiphysics Object Oriented Simulation Environment (MOOSE) [1]. While several methods have been proposed for accelerating phase equilibrium calculations [2], most focus on relatively small systems and often rely on a- priori knowledge of the state-space of the system. Nuclear materials, however, are often multi-component systems owing to the evolution of composition under irradiation and an approach based on a-priori mapping of phase diagram is often not enough. This work is aimed at demonstrating an on-the-fly surrogate modeling framework that uses active learning to reduce the number of full equilibrium calculations that must be performed. By combining with efficient coupling approaches, the surrogate framework helps in reducing the computational cost of thermodynamic equilibrium informed multiphysics simulations of nuclear materials. The performance is benchmarked against full coupling with the thermochemistry library Thermochimica [3]. This work uses a machine learning based approach for constructing surrogate models to predict the stable phases in a multicomponent system. The surrogates were constructed using neural networks and Gaussian process classification. In this work, we compare the relative performance of the two methods. We also demonstrate the use of caching previous calculations by interpolating the values from nearest neighbors. References [1] Lindsay, A.D., et al. "2.0 – MOOSE: Enabling massively parallel multiphysics simulation", SoftwareX, 20 (2022): 101202. [2] Roos, W.A. and Zietsman J.H. "Accelerating complex chemical equilibrium calculations – A Review", Calphad, 77 (2022): 102380. [3] Piro, M.H.A., et al. "The thermochemistry library Thermochimica", Computational Materials Science, 67 (2013): 266-272.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Surrogate Model Guided Optimization of Expensive Black-Box Multi-Objective Problems: A Posteriori Methods

Many engineering applications require the simultaneous optimization of multiple conflicting objective functions. Often, these objective functions are evaluated using highly accurate computer simulations that are computationally too expensive to be evaluated hundreds or thousands of times during optimization. Thus, the goal is to find good approximations of the Pareto front using as few of these expensive simulations as possible. Here, we describe an optimization approach based on surrogate models and diverse sampling strategies to accelerate the search for the Pareto solutions. We use a separate surrogate model for approximating each objective function and then we use the surrogate models to inform where additional expensive simulations should be run. The surrogate models are updated in an active learning framework whenever new information from the expensive simulations becomes available. The sampling strategies aim at balancing local improvements of the approximate Pareto front and global exploration to identify the extrema and fill in large gaps of the approximate Pareto front. We demonstrate on a large set of benchmark problems the effectiveness of the method for finding good approximations of the Pareto front.

MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Ligand-Based Compound Activity Prediction via Few-Shot Learning

Predicting the activities of new compounds against biophysical or phenotypic assays based on the known activities of one or a few existing compounds is a common goal in early stage drug discovery. This problem can be cast as a “few-shot learning” challenge, and prior studies have developed few-shot learning methods to classify compounds as active versus inactive. However, the ability to go beyond classification and rank compounds by expected affinity is more valuable. We describe Few-Shot Compound Activity Prediction (FS-CAP), a novel neural architecture trained on a large bioactivity data set to predict compound activities against an assay outside the training set, based on only the activities of a few known compounds against the same assay. Our model aggregates encodings generated from the known compounds and their activities to capture assay information and uses a separate encoder for the new compound whose activity is to be predicted. The new method provides encouraging results relative to traditional chemical-similarity-based techniques as well as other state-of-the-art few-shot learning methods in tests on a variety of ligand-based drug discovery settings and data sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

ACES-GNN: can graph neural network learn to explain activity cliffs?

Graph Neural Networks (GNNs) have revolutionized molecular property prediction by leveraging graph-based representations, yet their opaque decision-making processes hinder broader adoption in drug discovery. This study introduces the Activity-Cliff-Explanation-Supervised GNN (ACES-GNN) framework, designed to simultaneously improve predictive accuracy and interpretability by integrating explanation supervision for activity cliffs (ACs) into GNN training. ACs, defined by structurally similar molecules with significant potency differences, pose challenges for traditional models due to their reliance on shared structural features. By aligning model attributions with chemist-friendly interpretations, the ACES-GNN framework bridges the gap between prediction and explanation. Validated across 30 pharmacological targets, ACES-GNN consistently enhances both predictive accuracy and attribution quality for ACs compared to unsupervised GNNs. Our results demonstrate a positive correlation between improved predictions and accurate explanations, offering a robust and adaptable framework to better understand and interpret ACs. This work underscores the potential of explanation-guided learning to advance interpretable artificial intelligence in molecular modeling and drug discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

RxnRover/amlro

AMLRO (Active Machine Learning Reaction Optimizer) is an open-source framework designed to accelerate chemical reaction optimization using active learning with classical machine learning regression models. AMLRO integrates space-filling sampling strategies (e.g., Sobol and Latin Hypercube sampling) with iterative model training, prediction, and experiment selection to efficiently navigate complex reaction spaces. The platform supports multiple regression models, flexible multi-objective definitions, and user-defined parameter bounds, enabling data-efficient optimization from small initial datasets. AMLRO is designed for ease of use by experimentalists and can operate as a standalone decision-support tool or be integrated into closed-loop automated experimentation workflows.

Kulathunga, Dulitha Prasanna [Iowa State Universit↗
NASA NTRS1986

Active controllers and the time duration to learn a task

An active controller was used to help train naive subjects involved in a compensatory tracking task. The controller is called active in this context because it moves the subject's hand in a direction to improve tracking. It is of interest here to question whether the active controller helps the subject to learn a task more rapidly than the passive controller. Six subjects, inexperienced to compensatory tracking, were run to asymptote root mean square error tracking levels with an active controller or a passive controller. The time required to learn the task was defined several different ways. The results of the different measures of learning were examined across pools of subjects and across controllers using statistical tests. The comparison between the active controller and the passive controller as to their ability to accelerate the learning process as well as reduce levels of asymptotic tracking error is reported here.

Repperger, D. W.↗
DOE OSTI2025

Free-Energy Landscapes and Surface Dynamics in Methane Activation on Ni(511) via Machine Learning and Enhanced Sampling

Methane activation on stepped Ni(511) surfaces involves the rearrangement of surface atoms as the chemical reaction proceeds. This process is particularly sensitive to temperature. Using machine-learned interatomic potentials (MLIPs) coupled with enhanced sampling techniques, we investigate the activation of methane under realistic operando conditions. Our analysis reveals that methane dissociation occurs predominantly at step-edge nickel atoms. As CH x (where x = 3 or 4) species bind to additional surface nickel atoms, their reduced mobility leads to entropic penalties that suppress certain configurations and transition states. This is reflected in the underlying free energy surfaces, where configurations such as methyl binding to hollow sites and activation routes involving two nickel atoms become unfavorable as temperature increases. At elevated temperatures, methane activation extends from step-edge sites to terrace regions because of reduced free-energy barriers and enhanced surface dynamics. By decomposing the free-energy into enthalpic and entropic contributions, we uncover temperature-dependent shifts in the preferences of methane for the relevant active sites and arrive at a detailed molecular picture of methane activation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

3D Deep Learning Joint Inversion of Active Seismic Full Waveform and Passive Seismic Traveltime Data for Reservoir Imaging and Uncertainty Quantification

Here, we present deep learning (DL) networks for three-dimensional (3D) joint inversion of active seismic full waveform and passive seismic traveltime data to image reservoirs and their properties and quantify imaging uncertainties. Active seismic full-waveform data can provide high-resolution monitoring images but are collected only intermittently because of their high acquisition cost. In contrast, passive seismic data can be gathered at relatively low cost between regular active surveys, although their imaging quality can be compromised by factors such as low signal-to-noise ratios and limited ray coverage of the target. Although these datasets are routinely acquired together at CO 2 storage sites, their combined inversion within a 3D DL framework has not been previously demonstrated. To our knowledge, this is the first study to address this gap, combining the strength of both data types. For efficient data storage and DL training with large 3D seismic datasets, we use a 3D data matrix in which a random number of passive seismic traveltime data are stored as parabolic envelopes using one-hot encoding and a 3D full-waveform data matrix in which multiple shot gathers are summed. Two network architectures are evaluated: a single-encoder U-Net for single-data type inversion and a dual-encoder U-Net for joint inversion of active and passive seismic data. We also evaluate the single-encoder U-Net for joint inversion by concatenating full-waveform data and traveltime data. We propose a systematic approach for selecting an optimal dropout rate that balances regularization during training and Monte Carlo dropout-based uncertainty quantification during prediction by examining the correlation coefficient between standard deviation and prediction error, along with the training misfit, across a range of dropout rates. 3D DL inversion experiments include five different network configurations, with evaluations under ideal, noisy and dropout-enabled conditions. Both model and data uncertainties are assessed, as well as their combined effects. Across all conditions, the networks consistently predict accurate CO 2 saturation models with low prediction errors, such as a structural similarity index of 0.993 and CO 2 difference of 1.1%. Uncertainty estimates show strong spatial correlation with prediction errors, confirming the effectiveness of the proposed dropout selection approach. The results demonstrate that our DL approach, utilizing compact data representations and appropriate uncertainty quantification, yields accurate subsurface images under various inversion conditions and provides valuable insights into the reliability of predictions.

Um, Evan Schankee [Lawrence Berkeley National Labo↗
NASA NTRS2005

Lessons Learned from Coordinating Relay Activities at Mars

The Mission Management Office at the Jet Propulsion Laboratory was tasked with coordinating the relay of data between multiple spacecraft at Mars in support of the Mars Exploration Rover Missions in early 2004. The confluence of three orbiters (Mars Global Surveyor, Mars Odyssey, and Mars Express), two rovers (Spirit and Opportunity), and one lander (Beagle 2) has provided a challenging operational scenario that required careful coordination between missions to provide the necessary support and to avoid potential interference during simultaneous relay sessions. As these coordination efforts progressed, several important lessons were learned that should be applied to future Mars relay activities.

coordination↗
DOE OSTI2025

Weighted active space protocol for multireference machine-learned potentials

Multireference methods such as multiconfiguration pair-density functional theory accurately capture electronic correlation in systems with strong multiconfigurational character, but their cost precludes direct use in molecular dynamics. Combining these methods with machine-learned interatomic potentials (MLPs) can extend their reach. However, the sensitivity of multireference calculations to the choice of the active space complicates the consistent evaluation of energies and gradients across structurally diverse nuclear configurations. To overcome this limitation, we introduce the weighted active space protocol (WASP), a systematic approach to assign a consistent active space for a given system across uncorrelated configurations. By integrating WASP with MLPs and enhanced sampling techniques, we propose a data-efficient active learning cycle that enables the training of an MLP on multireference data. We demonstrated the approach on the TiC + -catalyzed C–H activation of methane, a reaction that poses challenges for Kohn–Sham density functional theory due to its significant multireference character. This framework enables accurate and efficient modeling of catalytic dynamics, establishing a paradigm for simulating complex reactive processes beyond the limits of conventional electronic-structure methods.

enhanced sampling↗