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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Machine learning-based ethylene and carbon monoxide estimation, real-time optimization, and multivariable feedback control of an experimental electrochemical reactor

Electrochemical reduction of CO 2 gas is a novel CO 2 utilization technique that has the potential to mitigate the global climate crisis caused by anthropogenic CO 2 emissions, and enable the large-scale storage of energy generated from renewable sources in the form of carbon-based chemicals and fuels. However, due to the complexity of the electrochemical reactions, the explicit first-principles models for CO2 reduction are not available yet, and there has been a limited effort to develop process modeling, optimization and control of CO 2 electrochemical reactors. To this end, a rotating cylinder electrode (RCE) reactor has been constructed at UCLA to understand the mass transfer and reaction kinetics effects separately on the productivity. In the RCE reactor, the applied potential strongly influences the reaction energetics and the electrode rotation speed affects the hydrodynamic boundary layer and modifies the film mass transfer coefficient, which involves convective and diffusive transport. Further, the present work aims to develop a multi-input multi-output (MIMO) control scheme for the RCE reactor that integrates techniques from artificial and recurrent neural network modeling, nonlinear optimization, and process controller design. Specifically, production rates of two products from the experimental reactor, ethylene and carbon monoxide, are controlled by manipulating two inputs, applied potential and catalyst rotation speed. Process dynamics and controllability are analyzed, a feedback control strategy is designed and the controllers are tuned accordingly. The experimental electrochemical cell is employed to gather data for process modeling and implement the multivariable control system. Finally, the experimental results are presented which demonstrate excellent closed-loop performance by the control system and regulation of the outputs at three different set-points including an economically-optimal set-point.

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

GaAs Optoelectronic Integrated-Circuit Neurons

Monolithic GaAs optoelectronic integrated circuits developed for use as artificial neurons. Neural-network computer contains planar arrays of optoelectronic neurons, and variable synaptic connections between neurons effected by diffraction of light from volume hologram in photorefractive material. Basic principles of neural-network computers explained more fully in "Optoelectronic Integrated Circuits For Neural Networks" (NPO-17652). In present circuits, devices replaced by metal/semiconductor field effect transistors (MESFET's), which consume less power.

Lin, Steven H.↗
NASA NTRS1990

NASA/ARC proposed training in intelligent control

Viewgraphs on NASA Ames Research Center proposed training in intelligent control was presented. Topics covered include: fuzzy logic control; neural networks in control; artificial intelligence in control; hybrid approaches; hands on experience; and fuzzy controllers.

Berenji, Hamid R.↗
DOE OSTI2023

Editorial: Functional microcircuits in the brain and in artificial intelligent systems

Fundamental principles underlying higher-order cognitive functions remain elusive, but recent breakthroughs in neurophysiology and deep learning offer new perspectives. First, experimental studies have uncovered neural circuit motifs consisting of various neuron types; see Brain Initiative Cell Census Network (https://www.nature.com/collections/cicghheddj). For example, inhibitory neuron types expressing exclusive genes have specific targets and distinct functions (Pfeffer et al., 2013). Furthermore, diverse neuron types in cortex and their connectomes were identified in cortical columns (Jiang et al., 2015); see also Barth et al. (2016) for a debate on neuron types. Second, artificial neural networks were originally inspired by structures of the brain (McCulloch and Pitts, 1943) and could be trained to perform complex functions similar to human perception/cognition by deep learning (DL) (Lecun et al., 2015).

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1994

A Guide to the Literature on Learning Graphical Models

This literature review discusses different methods under the general rubric of learning Bayesian networks from data, and more generally, learning probabilistic graphical models. Because many problems in artificial intelligence, statistics and neural networks can be represented as a probabilistic graphical model, this area provides a unifying perspective on learning. This paper organizes the research in this area along methodological lines of increasing complexity.

Buntine, Wray L.↗
NASA NTRS1990

Optoelectronic Integrated Circuits For Neural Networks

Many threshold devices placed on single substrate. Integrated circuits containing optoelectronic threshold elements developed for use as planar arrays of artificial neurons in research on neural-network computers. Mounted with volume holograms recorded in photorefractive crystals serving as dense arrays of variable interconnections between neurons.

Psaltis, D.↗
DOE OSTI2023

Photothermally Activated Artificial Neuromorphic Synapses

Biological nervous systems rely on the coordination of billions of neurons with complex, dynamic connectivity to enable the ability to process information and form memories. In turn, artificial intelligence and neuromorphic computing platforms have sought to mimic biological cognition through software-based neural networks and hardware demonstrations utilizing memristive circuitry with fixed dynamics. Here, to incorporate the advantages of tunable dynamic software implementations of neural networks into hardware, we develop a proof-of-concept artificial synapse with adaptable resistivity. This synapse leverages the photothermally induced local phase transition of VO 2 thin films by temporally modulated laser pulses. Such a process quickly modifies the conductivity of the film site-selectively by a factor of 500 to “activate” these neurons and store “memory” by applying varying bias voltages to induce self-sustained Joule heating between electrodes after activation with a laser. These synapses are demonstrated to undergo a complete heating and cooling cycle in less than 120 ns.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Transfer learning as a method to reproduce high-fidelity non-local thermodynamic equilibrium opacities in simulations

Simulations of high-energy density physics often need non-local thermodynamic equilibrium opacity data. These data, however, are expensive to produce at relatively low fidelity. It is even more so at high fidelity such that the opacity calculations can contribute 95 % of the total computation time. This proportion can even reach large proportions. Neural networks can be used to replace the standard calculations of low-fidelity data, and the neural networks can be trained to reproduce artificial, high-fidelity opacity spectra. In this work, it is demonstrated that a novel neural network architecture trained to reproduce high-fidelity krypton spectra through transfer learning can be used in simulations. Further, it is demonstrated that this can be done while achieving a relative per cent error of the peak radiative temperature of the hohlraum of approximately 1 % to 4 % while achieving a 19.4 $\times$ speed up.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

A detailed study of interpretability of deep neural network based top taggers

Abstract Recent developments in the methods of explainable artificial intelligence (XAI) allow researchers to explore the inner workings of deep neural networks (DNNs), revealing crucial information about input–output relationships and realizing how data connects with machine learning models. In this paper we explore interpretability of DNN models designed to identify jets coming from top quark decay in high energy proton–proton collisions at the Large Hadron Collider. We review a subset of existing top tagger models and explore different quantitative methods to identify which features play the most important roles in identifying the top jets. We also investigate how and why feature importance varies across different XAI metrics, how correlations among features impact their explainability, and how latent space representations encode information as well as correlate with physically meaningful quantities. Our studies uncover some major pitfalls of existing XAI methods and illustrate how they can be overcome to obtain consistent and meaningful interpretation of these models. We additionally illustrate the activity of hidden layers as neural activation pattern diagrams and demonstrate how they can be used to understand how DNNs relay information across the layers and how this understanding can help to make such models significantly simpler by allowing effective model reoptimization and hyperparameter tuning. These studies not only facilitate a methodological approach to interpreting models but also unveil new insights about what these models learn. Incorporating these observations into augmented model design, we propose the particle flow interaction network model and demonstrate how interpretability-inspired model augmentation can improve top tagging performance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

When in-memory computing meets spiking neural networks—A perspective on device-circuit-system-and-algorithm co-design

This review explores the intersection of bio-plausible artificial intelligence in the form of spiking neural networks (SNNs) with the analog in-memory computing (IMC) domain, highlighting their collective potential for low-power edge computing environments. Through detailed investigation at the device, circuit, and system levels, we highlight the pivotal synergies between SNNs and IMC architectures. Additionally, we emphasize the critical need for comprehensive system-level analyses, considering the inter-dependencies among algorithms, devices, circuit, and system parameters, crucial for optimal performance. An in-depth analysis leads to the identification of key system-level bottlenecks arising from device limitations, which can be addressed using SNN-specific algorithm–hardware co-design techniques. This review underscores the imperative for holistic device to system design-space co-exploration, highlighting the critical aspects of hardware and algorithm research endeavors for low-power neuromorphic solutions.

Physics↗
DOE OSTI2023

Explainable AI (XAI)-driven vibration sensing scheme for surface quality monitoring in a smart surface grinding process

Local Interpretable and Model-agnostic Explanation (LIME), an explainable artificial intelligence (XAI) approach is adapted to identify the globally important time-frequency bands for predicting average surface roughness (Ra) in a smart grinding process. The smart grinding setup consisted of a Supertech CNC precision surface grinding machine, instrumented with a Dytran piezoelectric accelerometer attached to the tailstock quill along the tangential direction (Y-axis). For every grinding pass, vibration signatures were captured, and the ground truth surface roughness values were recorded using a Mahr Marsurf M300C portable surface roughness profilometer. The roughness values ranged from 0.06 to 0.14 microns over the complete set of experiments. Time-frequency domain spectrogram frames were extracted for each of the vibration signals collected during the grinding process. Convolutional Neural Networks (CNNs) were modeled to predict the surface roughness based on these spectrogram frames and their image augmentations. The best CNN model was able to predict the roughness values with an overall R2-score of 0.95, training R2-score of 0.99, and testing R2-score of 0.81 with only 80 sets of vibration signals corresponding to 4 experiments with 20 trials each. Although the data size is not large enough to guarantee such performance metrics in real-world scenarios, one can extract statistically consistent explanations underlying the relationships these complex deep learning models capture. Further, the LIME methodology was implemented on the developed surface roughness CNN model to identify the important time-frequency bands (i.e., the superpixels of a spectrogram) influencing the predictions. Based on the identified important regions on the spectrogram frames, the corresponding frequency characteristics were determined that influence the surface roughness predictions. The important frequency range based on LIME results was approximately 11.7 to 19.1 kHz. The power of XAI was demonstrated by cutting down the sampling rate from 160 kHz to 30, 20, 10, and 5 kHz based on the important frequency range and considering Nyquist criteria. Separate CNN models were developed for these ranges by only extracting time-frequency contents below their corresponding Nyquist cut-offs. A proper data acquisition strategy is proposed by comparing the model performances to argue the selection of a sufficient sampling rate to capture the grinding process successfully and robustly.

42 ENGINEERING↗
DOE OSTI2023

Reprint of: Explainable AI (XAI)-driven vibration sensing scheme for surface quality monitoring in a smart surface grinding process

Local Interpretable and Model-agnostic Explanation (LIME), an explainable artificial intelligence (XAI) approach is adapted to identify the globally important time-frequency bands for predicting average surface roughness (Ra) in a smart grinding process. The smart grinding setup consisted of a Supertech CNC precision surface grinding machine, instrumented with a Dytran piezoelectric accelerometer attached to the tailstock quill along the tangential direction (Y-axis). For every grinding pass, vibration signatures were captured, and the ground truth surface roughness values were recorded using a Mahr Marsurf M300C portable surface roughness profilometer. The roughness values ranged from 0.06 to 0.14 microns over the complete set of experiments. Time-frequency domain spectrogram frames were extracted for each of the vibration signals collected during the grinding process. Convolutional Neural Networks (CNNs) were modeled to predict the surface roughness based on these spectrogram frames and their image augmentations. The best CNN model was able to predict the roughness values with an overall R2-score of 0.95, training R2-score of 0.99, and testing R2-score of 0.81 with only 80 sets of vibration signals corresponding to 4 experiments with 20 trials each. Although the data size is not large enough to guarantee such performance metrics in real-world scenarios, one can extract statistically consistent explanations underlying the relationships these complex deep learning models capture. Further, the LIME methodology was implemented on the developed surface roughness CNN model to identify the important time-frequency bands (i.e., the superpixels of a spectrogram) influencing the predictions. Based on the identified important regions on the spectrogram frames, the corresponding frequency characteristics were determined that influence the surface roughness predictions. The important frequency range based on LIME results was approximately 11.7 to 19.1 kHz. The power of XAI was demonstrated by cutting down the sampling rate from 160 kHz to 30, 20, 10, and 5 kHz based on the important frequency range and considering Nyquist criteria. Separate CNN models were developed for these ranges by only extracting time-frequency contents below their corresponding Nyquist cut-offs. A proper data acquisition strategy is proposed by comparing the model performances to argue the selection of a sufficient sampling rate to capture the grinding process successfully and robustly.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Temporal Subsampling Diminishes Small Spatial Scales in Recurrent Neural Network Emulators of Geophysical Turbulence

The immense computational cost of traditional numerical weather and climate models has sparked the development of machine learning (ML) based emulators. Because ML methods benefit from long records of training data, it is common to use data sets that are temporally subsampled relative to the time steps required for the numerical integration of differential equations. Here, we investigate how this often overlooked processing step affects the quality of an emulator's predictions. We implement two ML architectures from a class of methods called reservoir computing: (a) a form of Nonlinear Vector Autoregression (NVAR), and (b) an Echo State Network (ESN). Despite their simplicity, it is well documented that these architectures excel at predicting low dimensional chaotic dynamics. We are therefore motivated to test these architectures in an idealized setting of predicting high dimensional geophysical turbulence as represented by Surface Quasi-Geostrophic dynamics. In all cases, subsampling the training data consistently leads to an increased bias at small spatial scales that resembles numerical diffusion. Interestingly, the NVAR architecture becomes unstable when the temporal resolution is increased, indicating that the polynomial based interactions are insufficient at capturing the detailed nonlinearities of the turbulent flow. The ESN architecture is found to be more robust, suggesting a benefit to the more expensive but more general structure. Spectral errors are reduced by including a penalty on the kinetic energy density spectrum during training, although the subsampling related errors persist. Future work is warranted to understand how the temporal resolution of training data affects other ML architectures.

58 GEOSCIENCES↗
DOE OSTI2026

NuGraph2 with explainability: post-hoc explanations for geometric neural network predictions

With the growing popularity of artificial intelligence (AI) used for scientific applications, the ability of attribute a result to a reasoning process from the network is in high demand for robust scientific generalizations to hold. In this work we aim to motivate the need for and demonstrate the use of post-hoc explainability methods when applied to AI methods used in scientific applications. To this end, we introduce explainability add-ons to the existing graph neural network (GNN) for neutrino tagging, NuGraph2. The explanations take the form of a suite of techniques examining the output of the network (node classifications) and the edge connections between them, and probing of the latent space using novel general-purpose tools applied to this network. We show how none of these methods are singularly sufficient to show network ‘understanding’, but together can give insights into the processes used in classification. While these methods are tested on the NuGraph2 application, they can be applied to a broad range of networks, not limited to GNNs. The code for this work is publicly available on GitHub at https://github.com/voetberg/XNuGraph.

Voetberg, Margaret [Fermilab] (ORCID:0009000527154↗
DOE OSTI2023

Comparing Mapper Graphs of Artificial Neuron Activations

The mapper graph is a popular tool from topological data analysis that provides a graphical summary of point cloud data. It has been used to study data from cancer research, sports analytics, neurosciences, and machine learning. In particular, mapper graphs have been used recently to visualize the topology of high-dimensional artificial neural activations from convolutional neural networks and large language models. However, a key question that arises from using mapper graphs across applications is how to compare mapper graphs to study their structural differences. In this paper, we introduce a distance between mapper graphs using tools from optimal transport. We demonstrate the utility of such a distance by studying the topological changes of neural activations across convolutional layers in deep learning, as well as by capturing the loss of structural information for multiscale mapper.

mapper graphs, computational topology, machine lea↗
DOE OSTI2025

Applications of Nickelate perovskites for neuromorphic computing from electronic structure and Machine Learning

While the limit of Moore's law is presently being reached with current microelectronic technologies, we need to develop new paradigms that overcome this limitation. In that respect, neuromorphic computing is a concept that emulates the neural behavior and response of the human brain, and it has been recognized as a promising alternative approach. In this research project, we will perform multi-fidelity scale bridging to explore the potential use of materials with metal to insulator transition for neuromorphic applications. In particular, rare earth nickelates are promising for such purposes, as the transition in these materials is quite sensitive to a broad set of different external stimuli. Our multi-fidelity approach will bridge the high-fidelity electronic structure calculations with classical potentials. We will bridge dynamical mean field theory with a classical atomistic representation via a deep learning force field. The neural network is trained with energies, charges, and forces obtained by accurate electronic structure theories based on Dynamical Mean Field Theory. The configurational space is generated from known crystal phases, ab initio molecular dynamics with exchange-correlation functionals corrected with the Hubbard model, disordered phases with different concentrations of oxygen vacancies, and nonsymmetrical positions and induced strain by grain interfaces or contact with a substrate. Strategies to train the model with a reduced number of training examples are obtained from active learning methods, and new structures for improving the learning process are generated by using machine learning autoencoders. This classical potential will be validated through a diversity of electronic structure methods and represents an important step to combine the flexibility and accuracy of first-principles with the speed of classical potentials. The generated multi-fidelity surrogate model will be used to understand the role of strain, oxygen vacancies, proton doping, the variation of the crystal phase, substrate effects, vibrational effects as the octahedral rotation, grain boundaries and defect effects on the response of a Metal to Insulator Transition (MIT) in correlated materials. Long time and large-scale simulations will help understand the role of different stimuli to control the hysteresis of the MIT, as it has been experimentally suggested. Selected configurations will be analyzed with higher-level theories to provide an accurate electronic description and to study how the orbitals and charges are rearranged under different conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A machine learning approach to emulation and biophysical parameter estimation with the Community Land Model, version 5

Abstract. Land models are essential tools for understanding and predicting terrestrial processes and climate–carbon feedbacks in the Earth system, but uncertainties in their future projections are poorly understood. Improvements in physical process realism and the representation of human influence arguably make models more comparable to reality but also increase the degrees of freedom in model configuration, leading to increased parametric uncertainty in projections. In this work we design and implement a machine learning approach to globally calibrate a subset of the parameters of the Community Land Model, version 5 (CLM5) to observations of carbon and water fluxes. We focus on parameters controlling biophysical features such as surface energy balance, hydrology, and carbon uptake. We first use parameter sensitivity simulations and a combination of objective metrics including ranked global mean sensitivity to multiple output variables and non-overlapping spatial pattern responses between parameters to narrow the parameter space and determine a subset of important CLM5 biophysical parameters for further analysis. Using a perturbed parameter ensemble, we then train a series of artificial feed-forward neural networks to emulate CLM5 output given parameter values as input. We use annual mean globally aggregated spatial variability in carbon and water fluxes as our emulation and calibration targets. Validation and out-of-sample tests are used to assess the predictive skill of the networks, and we utilize permutation feature importance and partial dependence methods to better interpret the results. The trained networks are then used to estimate global optimal parameter values with greater computational efficiency than achieved by hand tuning efforts and increased spatial scale relative to previous studies optimizing at a single site. By developing this methodology, our framework can help quantify the contribution of parameter uncertainty to overall uncertainty in land model projections.

54 ENVIRONMENTAL SCIENCES↗