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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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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
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↗
NASA NTRS2011

Collaborative Supervised Learning for Sensor Networks

Collaboration methods for distributed machine-learning algorithms involve the specification of communication protocols for the learners, which can query other learners and/or broadcast their findings preemptively. Each learner incorporates information from its neighbors into its own training set, and they are thereby able to bootstrap each other to higher performance. Each learner resides at a different node in the sensor network and makes observations (collects data) independently of the other learners. After being seeded with an initial labeled training set, each learner proceeds to learn in an iterative fashion. New data is collected and classified. The learner can then either broadcast its most confident classifications for use by other learners, or can query neighbors for their classifications of its least confident items. As such, collaborative learning combines elements of both passive (broadcast) and active (query) learning. It also uses ideas from ensemble learning to combine the multiple responses to a given query into a single useful label. This approach has been evaluated against current non-collaborative alternatives, including training a single classifier and deploying it at all nodes with no further learning possible, and permitting learners to learn from their own most confident judgments, absent interaction with their neighbors. On several data sets, it has been consistently found that active collaboration is the best strategy for a distributed learner network. The main advantages include the ability for learning to take place autonomously by collaboration rather than by requiring intervention from an oracle (usually human), and also the ability to learn in a distributed environment, permitting decisions to be made in situ and to yield faster response time.

Wagstaff, Kiri L.↗
NASA NTRS2015

Lunar and Meteorite Sample Disk for Educators

NASA Johnson Space Center (JSC) has the unique responsibility to curate NASA's extraterrestrial samples from past and future missions. Curation includes documentation, preservation, preparation and distribution of samples for research, education and public outreach. Between 1969 and 1972 six Apollo missions brought back 382 kilograms of lunar rocks, core and regolith samples, from the lunar surface. JSC also curates meteorites collected from a US cooperative effort among NASA, the National Science Foundation (NSF) and the Smithsonian Institution that funds expeditions to Antarctica. The meteorites that are collected include rocks from Moon, Mars, and many asteroids including Vesta. The sample disks for educational use include these different samples. Active relevant learning has always been important to teachers and the Lunar and Meteorite Sample Disk Program provides this active style of learning for students and the general public. The Lunar and Meteorite Sample Disks permit students to conduct investigations comparable to actual scientists. The Lunar Sample Disk contains 6 samples; Basalt, Breccia, Highland Regolith, Anorthosite, Mare Regolith and Orange Soil. The Meteorite Sample Disk contains 6 samples; Chondrite L3, Chondrite H5, Carbonaceous Chondrite, Basaltic Achondrite, Iron and Stony-Iron. Teachers are given different activities that adhere to their standards with the disks. During a Sample Disk Certification Workshop, teachers participate in the activities as students gain insight into the history, formation and geologic processes of the moon, asteroids and meteorites.

Foxworth, Suzanne↗
NASA NTRS2019

Understanding Heating in Active Region Cores through Machine Learning. I. Numerical Modeling and Predicted Observables

To adequately constrain the frequency of energy deposition in active region cores in the solar corona, systematic comparisons between detailed models and observational data are needed. In this paper, we describe a pipeline for forward modeling active region emission using magnetic field extrapolations and field-aligned hydrodynamic models. We use this pipeline to predict time-dependent emission from active region NOAA 1158 for low-, intermediate-, and high-frequency nanoflares. In each pixel of our predicted multi-wavelength, time-dependent images, we compute two commonly used diagnostics: the emission measure slope and the time lag. We find that signatures of the heating frequency persist in both of these diagnostics. In particular, our results show that the distribution of emission measure slopes narrows and the mean decreases with decreasing heating frequency and that the range of emission measure slopes is consistent with past observational and modeling work. Furthermore, we find that the time lag becomes increasingly spatially coherent with decreasing heating frequency while the distribution of time lags across the whole active region becomes more broad with increasing heating frequency. In a follow-up paper, we train a random forest classifier on these predicted diagnostics and use this model to classify real observations of NOAA 1158 in terms of the underlying heating frequency.

UV radiation↗
NASA NTRS1983

The quiescent chromospheres and transition regions of active dwarf stars - What are we learning from recent observations and models?

Progress in understanding active dwarf stars based on recent IUE, Einstein, and ground-based observations is reviewed. The extent of magnetic field control over nonflare phenomena in active dwarf stars is considered, and the spatial homogeneity and time variability of active dwarf atmospheres is discussed. The possibility that solar like flux tubes can explain enhanced heating in active dwarf stars in examined, and the roles of systematic flows in active dwarf star atmospheres are considered. The relation between heating rates in different layers of active dwarf stars is summarized, and the mechanism of chromosphere and transition region heating in these stars are discussed. The results of one-component and two-component models of active dwarf stars are addressed.

Linsky, J. L.↗
NASA NTRS1998

The Process of Science Communications at NASA/Marshall Space Flight Center

The communication of new scientific knowledge and understanding is an integral component of science research, essential for its continued survival. Like any learning- based activity, science cannot continue without communication between and among peers so that skeptical inquiry and learning can take place. This communication provides necessary organic support to maintain the development of new knowledge and technology. However, communication beyond the peer-community is becoming equally critical for science to survive as an enterprise into the 21st century. Therefore, scientists not only have a 'noble responsibility' to advance and communicate scientific knowledge and understanding to audiences within and beyond the peer-community, but their fulfillment of this responsibility is necessary to maintain the survival of the science enterprise. Despite the critical importance of communication to the viability of science, the skills required to perform effective science communications historically have not been taught as a part of the training of scientist, and the culture of science is often averse to significant communication beyond the peer community. Thus scientists can find themselves ill equipped and uncomfortable with the requirements of their job in the new millennium. At NASA/Marshall Space Flight Center, we have developed and implemented an integrated science communications process, providing an institutional capability to help scientist accurately convey the content and meaning of new scientific knowledge to a wide variety of audiences, adding intrinsic value to the research itself through communication, while still maintaining the integrity of the peer-review process. The process utilizes initial communication through the world-wide web at the site http://science.nasa.gov to strategically leverage other communications vehicles and to reach a wide-variety of audiences. Here we present and discuss the basic design of the science communications process, now in operation for nearly two years. Serving scientists in Earth Science, Microgravity Science, and Space Science. Critical features of the design are illustrated, and essential skills required to operate the process are defined. Measures of success will also be presented.

Horack, John M.↗
NASA NTRS1998

The Process of Science Communications at NASA/Marshall Space Flight Center

The communication of new scientific knowledge and understanding is an integral component of science research, essential for its continued survival. Like any learning-based activity, science cannot continue without communication between and among peers so that skeptical inquiry and learning can take place. This communication provides necessary organic support to maintain the development of new knowledge and technology. However, communication beyond the peer-community is becoming equally critical for science to survive as an enterprise into the 21st century. Therefore, scientists not only have a 'noble responsibility' to advance and communicate scientific knowledge and understanding to audiences within and beyond the peer-community, but their fulfillment of this responsibility is necessary to maintain the survival of the science enterprise. Despite the critical importance of communication to the viability of science, the skills required to perform effective science communications historically have not been taught as a part of the training of scientist, and the culture of science is often averse to significant communication beyond the peer community. Thus scientists can find themselves ill equipped and uncomfortable with the requirements of their job in the new millennium.

Horack, John M.↗