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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Spectroscopic Probe Molecule Selection Using Quantum Theory, First-Principles Calculations, and Machine Learning

Probe molecule vibrational spectra have a long history of being used to characterize materials including metals, oxides, metal-organic frameworks, and even human proteins. Furthermore, recent advances in machine learning have enabled computationally generated spectra to aid in detailed characterization of complex surfaces with probe molecules. Despite widespread use of probe molecules, the science of probe molecule selection is underdeveloped. Here, we develop physical concepts, including orbital interaction energy and the energy overlap integral, to explain and predict the ability of probe molecules to discriminate structural descriptors. We resolve the crystal orbital overlap population (COOP) to specific molecular orbitals and quantify their bonding character, which directly influences vibrational frequencies. Using only a single adsorbate calculation from density function theory (DFT), we compute the interaction energy of individual adsorbate molecular orbitals with adsorption site atomic orbitals across many different sites. Combining the molecular orbital resolved COOP and changes in orbital interaction energy enables probe molecule selection for improved discrimination of various sites. We demonstrate these concepts by comparing the predicted effectiveness of carbon monoxide (CO), nitric oxide (NO), and ethylene (C 2 H 4 ) to probe Pt adsorption sites. Finally, using a previously developed machine learning framework, we show that models trained on hundreds of thousand C 2 H 4 spectra, computed from DFT, which regress surface binding-type and generalized coordination number (GCN), outperform those trained using CO and NO spectra. Lastly, a python package, pDOS_overlap, for implementing the electron density based analysis on any combination of adsorbates and materials, is also made available.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Exploring the energy landscape of RBMs: reciprocal space insights into bosons, hierarchical learning and symmetry breaking

Deep generative models have become ubiquitous due to their ability to learn and sample from complex distributions. Despite the proliferation of various frameworks, the relationships among these models remain largely unexplored, a gap that hinders the development of a unified theory of AI learning. In this work, we address two central challenges: clarifying the connections between different deep generative models and deepening our understanding of their learning mechanisms. We focus on Restricted Boltzmann Machines (RBMs), a class of generative models known for their universal approximation capabilities for discrete distributions. By introducing a reciprocal space formulation for RBMs, we reveal a connection between these models, diffusion processes, and systems of coupled bosons. Our analysis shows that at initialization, the RBM operates at a saddle point, where the local curvature is determined by the singular values of the weight matrix, whose distribution follows the Marc̆enko-Pastur law and exhibits rotational symmetry. During training, this rotational symmetry is broken due to hierarchical learning, where different degrees of freedom progressively capture features at multiple levels of abstraction. This leads to a symmetry breaking in the energy landscape, reminiscent of Landau’s theory. This symmetry breaking in the energy landscape is characterized by the singular values and the weight matrix eigenvector matrix. We derive the corresponding free energy in a mean-field approximation. We show that in the limit of infinite size RBM, the reciprocal variables are Gaussian distributed. Our findings indicate that in this regime, there will be some modes for which the diffusion process will not converge to the Boltzmann distribution. To illustrate our results, we trained replicas of RBMs with different hidden layer sizes using the MNIST dataset. Our findings not only bridge the gap between disparate generative frameworks but also shed light on the fundamental processes underpinning learning in deep generative models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Machine learning prediction and experimental verification of Pt-modified nitride catalysts for ethanol reforming with reduced precious metal loading

Ethanol is the smallest molecule containing C–O, C–C, C–H, and O–H bonds present in biomass-derived oxygenates. The development of inexpensive and selective catalysts for ethanol reforming is important towards the renewable generation of hydrogen from biomass. Transition metal nitrides (TMN) are interesting catalyst support materials that can effectively reduce precious metal loading for the catalysis of ethanol and other oxygenates. Herein theoretical and experimental methods were used to probe platinum-modified molybdenum nitride (Pt/Mo 2 N) surfaces for ethanol reforming. Computations using density-functional theory and machine learning predicted monolayer Pt/Mo 2 N to be highly active and selective for ethanol reforming. Temperature-programmed desorption (TPD) experiments verified that ethanol primarily underwent decomposition on Mo 2 N, and the reaction pathway shifted to reforming on Pt/Mo 2 N surfaces. Additionally, high-resolution electron energy loss spectroscopy (HREELS) results further indicated that while Mo2N decomposed the ethoxy intermediate by cleaving C–C, C–O, and C–H bonds, Pt-modification preserved the C–O bond, resulting in ethanol reforming.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

There is No Free Lunch: Tradeoffs in the Utility of Learned Knowledge

With the recent introduction of learning in integrated systems, there is a need to measure the utility of learned knowledge for these more complex systems. A difficulty arrises when there are multiple, possibly conflicting, utility metrics to be measured. In this paper, we present schemes which trade off conflicting utility metrics in order to achieve some global performance objectives. In particular, we present a case study of a multi-strategy machine learning system, mutual theory refinement, which refines world models for an integrated reactive system, the Entropy Reduction Engine. We provide experimental results on the utility of learned knowledge in two conflicting metrics - improved accuracy and degraded efficiency. We then demonstrate two ways to trade off these metrics. In each, some learned knowledge is either approximated or dynamically 'forgotten' so as to improve efficiency while degrading accuracy only slightly.

Kedar, Smadar T.↗
DOE OSTI2017

An Isomorphism between Lyapunov Exponents and Shannon's Channel Capacity

We demonstrate that discrete Lyapunov exponents are isomorphic to numeric overflows of the capacity of an arbitrary noiseless and memoryless channel in a Shannon communication model with feedback. The isomorphism allows the understanding of Lyapunov exponents in terms of Information Theory, rather than the traditional definitions in chaos theory. The result also implies alternative approaches to the calculation of related quantities, such as the Kolmogorov Sinai entropy which has been linked to thermodynamic entropy. This work provides a bridge between fundamental physics and information theory. It suggests, among other things, that machine learning and other information theory methods can be employed at the core of physics simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1992

Indirect decentralized learning control

The new field of learning control develops controllers that learn to improve their performance at executing a given task, based on experience performing this specific task. In a previous work, the authors presented a theory of indirect learning control based on use of indirect adaptive control concepts employing simultaneous identification and control. This paper develops improved indirect learning control algorithms, and studies the use of such controllers in decentralized systems. The original motivation of the learning control field was learning in robots doing repetitive tasks such as on an assembly line. This paper starts with decentralized discrete time systems, and progresses to the robot application, modeling the robot as a time varying linear system in the neighborhood of the nominal trajectory, and using the usual robot controllers that are decentralized, treating each link as if it is independent of any coupling with other links. The basic result of the paper is to show that stability of the indirect learning controllers for all subsystems when the coupling between subsystems is turned off, assures convergence to zero tracking error of the decentralized indirect learning control of the coupled system, provided that the sample time in the digital learning controller is sufficiently short.

Longman, Richard W.↗
DOE OSTI2016

Hyperspectral target detection using manifold learning and multiple target spectra

Imagery collected from satellites and airborne platforms provides an important tool for remotely analyzing the content of a scene. In particular, the ability to remotely detect a specific material within a scene is of critical importance in nonproliferation and other applications. The sensor systems that process hyperspectral images collect the high-dimensional spectral information necessary to perform these detection analyses. For a d-dimensional hyperspectral image, however, where d is the number of spectral bands, it is common for the data to inherently occupy an m-dimensional space with m << d. In the remote sensing community, this has led to recent interest in the use of manifold learning, which seeks to characterize the embedded lower-dimensional, nonlinear manifold that the data discretely approximate. The research presented in this paper focuses on a graph theory and manifold learning approach to target detection, using an adaptive version of locally linear embedding that is biased to separate target pixels from background pixels. Finally, this approach incorporates multiple target signatures for a particular material, accounting for the spectral variability that is often present within a solid material of interest.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

On the specificity between mapping of initial and final states of the magneto Rayleigh-Taylor instability

In this LDRD we investigated the application of machine learning methods to understand dimensionality reduction and evolution of the Rayleigh-Taylor instability (RTI). As part of the project, we undertook a significant literature review to understand current analytical theory and machine learning based methods to treat evolution of this instability. We note that we chose to refocus on assessing the hydrodynamic RTI as opposed to the magneto-Rayleigh-Taylor instability originally proposed. This choice enabled utilizing a wealth of analytic test cases and working with relatively fast running open-source simulations of single-mode RTI. This greatly facilitated external collaboration with URA summer fellowship student, Theodore Broeren. In this project we studied the application of methods from dynamical systems learning and traditional regression methods to recover behavior of RTI ranging from the fully nonlinear to weakly nonlinear (wNL) regimes. Here we report on two of the tested methods SINDy and a more traditional regression-based approach inspired by analytic wNL theory with which we had the most success. We conclude with a discussion of potential future extensions to this work that may improve our understanding from both theoretical and phenomenological perspectives.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Phase Selection Rules of Multi‐Principal Element Alloys

Abstract Computational prediction of phase stability of multi‐principal element alloys (MPEAs) holds a lot of promise for rapid exploration of the enormous design space and autonomous discovery of superior structural and functional properties. Regardless of many plausible works that rely on phenomenological theory and machine learning, precise prediction is still limited by insufficient data and the lack of interpretability of some machine learning algorithms, e.g., convolutional neural network. In this work, a comprehensive approach is presented, encompassing the development of a complete dataset that contains 72 387 density functional theory calculations, as well as a predictive global phenomenological descriptor. The phase selection descriptor, based on atomic electronegativity and valence electron concentration, significantly outperforms the widely used valence electron concentration, excelling in both accuracy (with an f1 score of 63% compared to 47%) and its ability to predict the HCP phase (0.48 recall compared to 0). The comprehensive data mining on the global design space of 61 425 quaternary MPEAs made from 28 possible metals, together with the phenomenological theory and physical interpretation, will set up a solid computational science foundation for data‐driven exploration of MPEAs.

Chemistry↗
DOE OSTI2024

Selective consolidation of learning and memory via recall-gated plasticity

In a variety of species and behavioral contexts, learning and memory formation recruits two neural systems, with initial plasticity in one system being consolidated into the other over time. Moreover, consolidation is known to be selective; that is, some experiences are more likely to be consolidated into long-term memory than others. Here, we propose and analyze a model that captures common computational principles underlying such phenomena. The key component of this model is a mechanism by which a long-term learning and memory system prioritizes the storage of synaptic changes that are consistent with prior updates to the short-term system. This mechanism, which we refer to as recall-gated consolidation, has the effect of shielding long-term memory from spurious synaptic changes, enabling it to focus on reliable signals in the environment. We describe neural circuit implementations of this model for different types of learning problems, including supervised learning, reinforcement learning, and autoassociative memory storage. These implementations involve synaptic plasticity rules modulated by factors such as prediction accuracy, decision confidence, or familiarity. We then develop an analytical theory of the learning and memory performance of the model, in comparison to alternatives relying only on synapse-local consolidation mechanisms. We find that recall-gated consolidation provides significant advantages, substantially amplifying the signal-to-noise ratio with which memories can be stored in noisy environments. We show that recall-gated consolidation gives rise to a number of phenomena that are present in behavioral learning paradigms, including spaced learning effects, task-dependent rates of consolidation, and differing neural representations in short- and long-term pathways.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Selective consolidation of learning and memory via recall-gated plasticity

In a variety of species and behavioral contexts, learning and memory formation recruits two neural systems, with initial plasticity in one system being consolidated into the other over time. Moreover, consolidation is known to be selective; that is, some experiences are more likely to be consolidated into long-term memory than others. Here, we propose and analyze a model that captures common computational principles underlying such phenomena. The key component of this model is a mechanism by which a long-term learning and memory system prioritizes the storage of synaptic changes that are consistent with prior updates to the short-term system. This mechanism, which we refer to as recall-gated consolidation, has the effect of shielding long-term memory from spurious synaptic changes, enabling it to focus on reliable signals in the environment. We describe neural circuit implementations of this model for different types of learning problems, including supervised learning, reinforcement learning, and autoassociative memory storage. These implementations involve synaptic plasticity rules modulated by factors such as prediction accuracy, decision confidence, or familiarity. We then develop an analytical theory of the learning and memory performance of the model, in comparison to alternatives relying only on synapse-local consolidation mechanisms. We find that recall-gated consolidation provides significant advantages, substantially amplifying the signal-to-noise ratio with which memories can be stored in noisy environments. We show that recall-gated consolidation gives rise to a number of phenomena that are present in behavioral learning paradigms, including spaced learning effects, task-dependent rates of consolidation, and differing neural representations in short- and long-term pathways.

Lindsey, Jack W. (ORCID:0000000309307327)↗
DOE OSTI2012

Part II - The effect of data on waste behaviour: The South African waste information system

Highlights: Black-Right-Pointing-Pointer This empirical study explores the relationship between data and resultant waste knowledge. Black-Right-Pointing-Pointer The study shows that 'Experience, Data and Theory' account for 54.1% of the variance in knowledge. Black-Right-Pointing-Pointer A strategic framework for Municipalities emerged from this study. - Abstract: Combining the process of learning and the theory of planned behaviour into a new theoretical framework provides an opportunity to explore the impact of data on waste behaviour, and consequently on waste management, in South Africa. Fitting the data to the theoretical framework shows that there are only three constructs which have a significant effect on behaviour, viz experience, knowledge, and perceived behavioural control (PBC). Knowledge has a significant influence on all three of the antecedents to behavioural intention (attitude, subjective norm and PBC). However, it is PBC, and not intention, that has the greatest influence on waste behaviour. While respondents may have an intention to act, this intention does not always manifest as actual waste behaviour, suggesting limited volitional control. The theoretical framework accounts for 53.7% of the variance in behaviour, suggesting significant external influences on behaviour not accounted for in the framework. While the theoretical model remains the same, respondents in public and private organisations represent two statistically significant sub-groups in the data set. The theoretical framework accounts for 47.8% of the variance in behaviour of respondents in public waste organisations and 57.6% of the variance in behaviour of respondents in private organisations. The results suggest that respondents in public and private waste organisations are subject to different structural forces that shape knowledge, intention, and resultant waste behaviour.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

From predicting to learning dissipation from pair correlations of active liquids

Active systems, which are driven out of equilibrium by local non-conservative forces, can adopt unique behaviors and configurations. Towards designing such materials, an important challenge is to precisely connect the static structure of active systems to the dissipation of energy induced by the local driving. Here, we use tools from liquid-state theories and machine learning to take on these challenges. We first demonstrate analytically for an isotropic active matter system that dissipation and pair correlations are closely related when driving forces behave like an active temperature. We then extend a nonequilibrium mean-field framework for predicting these pair correlations which, unlike most existing approaches, is applicable even for strongly interacting particles and far from equilibrium, to predict dissipation in these systems. Based on this theory, we reveal analytically a robust relation between dissipation and structure which holds even as the system approaches a nonequilibrium phase transition. Finally, we construct a neural network which maps static configurations of particles to their dissipation rate without any prior knowledge of the underlying dynamics. Furthermore, our results open novel perspectives on the interplay between dissipation and organization out-of-equilibrium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Defect Production and Microstructural Feature Impact for Radiation Damage in Additively Manufactured 316 Stainless Steel

This milestone presents multi-scale modeling research results for additively manufactured 316 stainless steel. A combination of phase field, cluster dynamics, molecular dynamics, and density functional theory with machine learning is used, allowing for predictions of radiation-driven microstructural evolution in additively manufactured 316 stainless steel over a range of temperatures, damage rates, neutron spectra, and microstructures, and supporting the development of combined ion and neutron irradiation for material qualification. Informed by ion irradiation and neutron irradiation results across the Advanced Materials and Manufacturing Technologies program, we investigate the unique aspects of radiation-driven microstructure evolution in additively manufactured 316 stainless steel. In particular, we focus on understanding the impact of carbon concentration (varying, for example, between the 316L and 316H standards) on void formation; radiation-induced segregation at dislocation cells and grain boundaries; and the evolution of dislocation loops and network dislocation populations. We find that the unique characteristics of the additively manufactured microstructures must be accounted for in understanding the evolution of dislocation populations under thermal and irradiation conditions, such as the variation in sink strengths arising due to the variation in dislocation density. We also find that the radiation-induced segregation of Cr and Ni to grain boundaries and cell walls differs due to the differences in their defect sink biases. We also find that increasing the Ni content can slow vacancy diffusion, which may provide a mechanism for the observed reduction in transient swelling rate for austenitic Fe-Cr-Ni alloys with increasing Ni content. In addition, ion irradiations have shown that increasing carbon content in 316 SS results in a larger population of smaller voids, suggesting reduced vacancy diffusion. Our results show that the carbon content of additively manufactured 316 SS has a significant impact on the migration rate of defect clusters. The presence of carbon atoms results in carbon-vacancy trapping, significantly reducing the diffusion rate of vacancies. Carbon atoms may also be trapped near the surface of a void, which may reduce void growth by trapping vacancies that diffuse toward the void.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2004

An Approach to V&V of Embedded Adaptive Systems

Rigorous Verification and Validation (V&V) techniques are essential for high assurance systems. Lately, the performance of some of these systems is enhanced by embedded adaptive components in order to cope with environmental changes. Although the ability of adapting is appealing, it actually poses a problem in terms of V&V. Since uncertainties induced by environmental changes have a significant impact on system behavior, the applicability of conventional V&V techniques is limited. In safety-critical applications such as flight control system, the mechanisms of change must be observed, diagnosed, accommodated and well understood prior to deployment. In this paper, we propose a non-conventional V&V approach suitable for online adaptive systems. We apply our approach to an intelligent flight control system that employs a particular type of Neural Networks (NN) as the adaptive learning paradigm. Presented methodology consists of a novelty detection technique and online stability monitoring tools. The novelty detection technique is based on Support Vector Data Description that detects novel (abnormal) data patterns. The Online Stability Monitoring tools based on Lyapunov's Stability Theory detect unstable learning behavior in neural networks. Cases studies based on a high fidelity simulator of NASA's Intelligent Flight Control System demonstrate a successful application of the presented V&V methodology. ,

Liu, Yan↗