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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Artificial Intelligence for Autonomous Molecular Design: A Perspective

Domain-aware artificial intelligence has been increasingly adopted in recent years to expedite molecular design in various applications, including drug design and discovery. Recent advances in areas such as physics-informed machine learning and reasoning, software engineering, high-end hardware development, and computing infrastructures are providing opportunities to build scalable and explainable AI molecular discovery systems. This could improve a design hypothesis through feedback analysis, data integration that can provide a basis for the introduction of end-to-end automation for compound discovery and optimization, and enable more intelligent searches of chemical space. Several state-of-the-art ML architectures are predominantly and independently used for predicting the properties of small molecules, their high throughput synthesis, and screening, iteratively identifying and optimizing lead therapeutic candidates. However, such deep learning and ML approaches also raise considerable conceptual, technical, scalability, and end-to-end error quantification challenges, as well as skepticism about the current AI hype to build automated tools. To this end, synergistically and intelligently using these individual components along with robust quantum physics-based molecular representation and data generation tools in a closed-loop holds enormous promise for accelerated therapeutic design to critically analyze the opportunities and challenges for their more widespread application. This article aims to identify the most recent technology and breakthrough achieved by each of the components and discusses how such autonomous AI and ML workflows can be integrated to radically accelerate the protein target or disease model-based probe design that can be iteratively validated experimentally. Taken together, this could significantly reduce the timeline for end-to-end therapeutic discovery and optimization upon the arrival of any novel zoonotic transmission event. Our article serves as a guide for medicinal, computational chemistry and biology, analytical chemistry, and the ML community to practice autonomous molecular design in precision medicine and drug discovery.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Alpert multi-wavelets for functional inverse problems: direct optimization and deep learning

Computational engineering models often contain unknown entities (e.g. parameters, initial and boundary conditions) that require estimation from other measured observable data. Estimating such unknown entities is challenging when they involve spatio-temporal fields because such functional variables often require an infinite-dimensional representation. Here, we address this problem by transforming an unknown functional field using Alpert wavelet bases and truncating the resulting spectrum. Hence the problem reduces to the estimation of few coefficients that can be performed using common optimization methods. We apply this method on a one-dimensional heat transfer problem where we estimate the heat source field varying in both time and space. The observable data is comprised of temperature measured at several thermocouples in the domain. This latter is composed of either copper or stainless steel. The optimization using our method based on wavelets is able to estimate the heat source with an error between 5% and 7%. We analyze the effect of the domain material and number of thermocouples as well as the sensitivity to the initial guess of the heat source. Finally, we estimate the unknown heat source using a different approach based on deep learning techniques where we consider the input and output of a multi-layer perceptron in wavelet form. We find that this deep learning approach is more accurate than the optimization approach with errors below 4%.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A Combined Computer Vision and Deep Learning Approach for Rapid Drone-Based Optical Characterization of Parabolic Troughs

Optical accuracy is a primary driver of parabolic trough concentrating solar power (CSP) plant performance, but can be damaged by wind loads, gravity, error during installation, and regular plant operation. Collecting and analyzing optical measurements over an entire operating parabolic trough plant is difficult, given the large scale of typical installations. Distant Observer, a software tool developed at the National Renewable Energy Laboratory, uses images of the absorber tube reflected in the collector mirror to measure both surface slope in the parabolic mirror and offset of the absorber tube from the ideal focal point. This technology has been adapted for fast data collection using low-cost commercial drones, but until recently still required substantial human labor to process large amounts of data. A new method leveraging advanced deep learning and computer vision tools can drastically reduce the time required to process images. This new method addresses the primary analysis bottleneck, identifying featureless, reflective mirror corner points to a high degree of accuracy. Recent work has shown promising results using computer vision methods. The combined deep learning and computer vision approach presented here proved highly effective and has the potential to further automate data collection and analysis, making the tool more robust. The method presented in this paper automatically identified 74.3% of mirror corners within 2 pixels of their manually marked counterparts and 91.9% within 3 pixels. This level of accuracy is sufficient for practical Distant Observer analysis within a target uncertainty. A commercial drone collected video of over 100 parabolic trough modules at an operating CSP plant to demonstrate the deep learning and computer vision method's usefulness in processing large amounts of data. These troughs were successfully analyzed using Distant Observer, paired with the new deep learning and computer vision algorithm, and can provide plant operators and trough designers with valuable insight about plant performance, operating strategies, and plant-wide optical error trends.

computer vision↗
DOE OSTI2025

Deep Learning without Global Optimization by Random Fourier Neural Networks

Here we introduce a new training algorithm for deep neural networks that utilize random complex exponential activation functions. Our approach employs a Markov chain Monte Carlo sampling procedure to iteratively train network layers, avoiding global and gradient-based optimization while maintaining error control. It consistently attains the theoretical approximation rate for residual networks with complex exponential activation functions, determined by network complexity. Additionally, it enables efficient learning of multiscale and high-frequency features, producing interpretable parameter distributions. Despite using sinusoidal basis functions, we do not observe Gibbs phenomena in approximating discontinuous target functions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A Physics-Constrained Deep Learning Model for Simulating Multiphase Flow in 3D Heterogeneous Porous Media

Physics-based simulators for multiphase flow in porous media emulate nonlinear processes with coupled physics, and usually require extensive computational resources for software development, maintenance and simulation execution. As a result, a huge demand exists for fast modeling of coupled processes in a wide range of subsurface applications including geological sequestration, hydrocarbon recovery and geothermal energy extraction. In this work, an efficient physics-constrained deep learning model is developed for solving multiphase flow in 3-Dimensional (3D) heterogeneous porous media. The model fully leverages the spatial topology predictive capability of convolutional neural networks, specifically U-Net with successive contracting and expansive steps, and is coupled with an efficient continuity-based smoother to predict flow responses that need spatial continuity. Furthermore, the transient regions are penalized to steer the training process such that the model can accurately capture flow in these regions. The model takes inputs including properties of porous media, fluid properties and well controls, and predicts the temporal-spatial evolution of the state variables (pressure and saturation). While maintaining the continuity of fluid flow, the 3D spatial domain is decomposed into 2D images for reducing training cost, and the decomposition results in an increased number of training data samples and better training efficiency. Additionally, a surrogate model is separately constructed as a postprocessor to calculate well flow rate based on the predictions of state variables from the deep learning model. We use the example of CO 2 injection into saline aquifers, and apply the physics-constrained deep learning model that is trained from physics-based simulation data and emulates the physics process. The model performs prediction with a speedup of ~ 1400 times compared to physics-based simulations, and the average temporal errors of predicted pressure and saturation plumes are 0.27% and 0.099% respectively. Furthermore, water production rate is efficiently predicted by a surrogate model for well flow rate, with a mean error less than 5%. Therefore, with its unique scheme to cope with the fidelity in fluid flow in porous media, the physics-constrained deep learning model can become an efficient predictive model for computationally demanding inverse problems or other coupled processes.

58 GEOSCIENCES↗
DOE OSTI2020

Cross-Market Price Difference Forecast Using Deep Learning for Electricity Markets

Price forecasting is in the center of decision making in electricity markets. Many researches have been done in forecasting energy prices while little research has been reported on forecasting price difference between day-ahead and realtime markets due to its high volatility, which however plays a critical role in virtual trading. To this end, this paper takes the first attempt to employ novel deep learning architecture with Bidirectional Long-Short Term Memory (LSTM) units to forecast the price difference between day-ahead and real-time markets for the same node. The raw data is collected from PJM market, processed and fed into the proposed network. The Root Mean Squared Error (RMSE) and customized performance metric are used to evaluate the performance of the proposed method. Case studies show that it outperforms the traditional statistical models like ARIMA, and machine learning models like XGBoost and SVR methods in both RMSE and the capability of forecasting the sign of price difference. Additionally, to cross-market price difference forecast, the proposed approach has the potential to be applied to solve other forecasting problems such as price spread forecast in DA market for Financial Transmission Right (FTR) trading purpose.

DA/RT price difference↗
DOE OSTI2023

An finite element analysis surrogate model with boundary oriented graph embedding approach for rapid design

Abstract In this work, we present a boundary oriented graph embedding (BOGE) approach for the graph neural network to assist in rapid design and digital prototyping. The cantilever beam problem has been solved as an example to validate its potential of providing physical field results and optimized designs using only 10 ms. Providing shortcuts for both boundary elements and local neighbor elements, the BOGE approach can embed unstructured mesh elements into the graph and performs an efficient regression on large-scale triangular-mesh-based finite element analysis (FEA) results, which cannot be realized by other machine-learning-based surrogate methods. It has the potential to serve as a surrogate model for other boundary value problems. Focusing on the cantilever beam problem, the BOGE approach with 3-layer DeepGCN model achieves the regression with mean square error (MSE) of 0.011 706 (2.41% mean absolute percentage error) for stress field prediction and 0.002 735 MSE (with 1.58% elements having error larger than 0.01) for topological optimization. The overall concept of the BOGE approach paves the way for a general and efficient deep-learning-based FEA simulator that will benefit both industry and Computer Aided Design (CAD) design-related areas.

42 ENGINEERING↗
DOE OSTI2024

Evaluating county-level lung cancer incidence from environmental radiation exposure, PM 2.5 , and other exposures with regression and machine learning models

Characterizing the interplay between exposures shaping the human exposome is vital for uncovering the etiology of complex diseases. For example, cancer risk is modified by a range of multifactorial external environmental exposures. Environmental, socioeconomic, and lifestyle factors all shape lung cancer risk. However, epidemiological studies of radon aimed at identifying populations at high risk for lung cancer often fail to consider multiple exposures simultaneously. For example, moderating factors, such as PM 2.5 , may affect the transport of radon progeny to lung tissue. This ecological analysis leveraged a population-level dataset from the National Cancer Institute’s Surveillance, Epidemiology, and End-Results data (2013–17) to simultaneously investigate the effect of multiple sources of low-dose radiation (gross γ activity and indoor radon) and PM 2.5 on lung cancer incidence rates in the USA. County-level factors (environmental, sociodemographic, lifestyle) were controlled for, and Poisson regression and random forest models were used to assess the association between radon exposure and lung and bronchus cancer incidence rates. Tree-based machine learning (ML) method perform better than traditional regression: Poisson regression: 6.29/7.13 (mean absolute percentage error, MAPE), 12.70/12.77 (root mean square error, RMSE); Poisson random forest regression: 1.22/1.16 (MAPE), 8.01/8.15 (RMSE). The effect of PM 2.5 increased with the concentration of environmental radon, thereby confirming findings from previous studies that investigated the possible synergistic effect of radon and PM 2.5 on health outcomes. In summary, the results demonstrated (1) a need to consider multiple environmental exposures when assessing radon exposure’s association with lung cancer risk, thereby highlighting (1) the importance of an exposomics framework and (2) that employing ML models may capture the complex interplay between environmental exposures and health, as in the case of indoor radon exposure and lung cancer incidence.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2023

Invertible neural networks for real-time control of extrusion additive manufacturing

Material extrusion additive manufacturing (AM) has enabled an elegant fabrication pathway for a vast material library. Nonetheless, each material requires optimization of printing parameters generally determined through significant trial-and-error testing. To eliminate arduous, iteration-based optimization approaches, many researchers have used machine learning (ML) algorithms which provide opportunities for automated process optimization. Here, in this work, we demonstrate the use of an ML-driven approach for real-time material extrusion print-parameter optimization through in-situ monitoring of printed line geometry. To do this, we use deep invertible neural networks (INNs) which can solve both forward and inverse, or optimization, problems using a single network. By combining in-situ computer vision and deep INNs, the printing parameters can be autonomously optimized to print a target line width in 1.2 s. Furthermore, defects that occur during printing can be rapidly identified and corrected autonomously. The methods developed and presented in this work eliminate user-intensive, time-consuming, and iterative parameter discovery approaches that currently limit accelerated implementation of extrusion-based AM processes. Furthermore, the presented approach can be generalized to provide real-time monitoring and optimization pathways for increasingly complex AM environments.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Towards Pareto optimal high entropy hydrides via data-driven materials discovery

The ability to rapidly screen material performance in the vast space of high entropy alloys is of critical importance to efficiently identify optimal hydride candidates for various use cases. Given the prohibitive complexity of first principles simulations and large-scale sampling required to rigorously predict hydrogen equilibrium in these systems, we turn to compositional machine learning models as the most feasible approach to screen on the order of tens of thousands of candidate equimolar high entropy alloys (HEAs). Critically, we show that machine learning models can predict hydride thermodynamics and capacities with reasonable accuracy (e.g. a mean absolute error in desorption enthalpy prediction of ~5 kJ mol H 2 –1 ) and that explainability analyses capture the competing trade-offs that arise from feature interdependence. We can therefore elucidate the multi-dimensional Pareto optimal set of materials, i.e., where two or more competing objective properties can't be simultaneously improved by another material. This provides rapid and efficient down-selection of the highest priority candidates for more time-consuming density functional theory investigations and experimental validation. Various targets were selected from the predicted Pareto front (with saturation capacities approaching two hydrogen per metal and desorption enthalpy less than 60 kJ mol H 2 –1 ) and were experimentally synthesized, characterized, and tested amongst an international collaboration group to validate the proposed novel hydrides. Finally, additional top-predicted candidates are suggested to the community for future synthesis efforts, and we conclude with an outlook on improving the current approach for the next generation of computational HEA hydride discovery efforts.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Machine learning interatomic potential for silicon-nitride (Si 3 N 4 ) by active learning

Silicon nitride (Si 3 N 4 ) is an extensively used material in the automotive, aerospace, and semiconductor industries. However, its widespread use is in contrast to the scarce availability of reliable interatomic potentials that can be employed to study various aspects of this material on an atomistic scale, particularly its amorphous phase. In this work, we developed a machine learning interatomic potential, using an efficient active learning technique, combined with the Gaussian approximation potential (GAP) method. Our strategy is based on using an inexpensive empirical potential to generate an initial dataset of atomic configurations, for which energies and forces were recalculated with density functional theory (DFT); thereafter, a GAP was trained on these data and an iterative re-training algorithm was used to improve it by learning on-the-fly. When compared to DFT, our potential yielded a mean absolute error of 8 meV/atom in energy calculations for a variety of liquid and amorphous structures and a speed-up of molecular dynamics simulations by 3–4 orders of magnitude, while achieving a first-rate agreement with experimental results. Our potential is publicly available in an open-access repository.

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

Evaluating algorithmic bias on biomarker classification of breast cancer pathology reports

Objectives: This work evaluated algorithmic bias in biomarkers classification using electronic pathology reports from female breast cancer cases. Bias was assessed across 5 subgroups: cancer registry, race, Hispanic ethnicity, age at diagnosis, and socioeconomic status. Materials and Methods: We utilized 594 875 electronic pathology reports from 178 121 tumors diagnosed in Kentucky, Louisiana, New Jersey, New Mexico, Seattle, and Utah to train 2 deep-learning algorithms to classify breast cancer patients using their biomarkers test results. We used balanced error rate (BER), demographic parity (DP), equalized odds (EOD), and equal opportunity (EOP) to assess bias. Results: We found differences in predictive accuracy between registries, with the highest accuracy in the registry that contributed the most data (Seattle Registry, BER ratios for all registries >1.25). BER showed no significant algorithmic bias in extracting biomarkers (estrogen receptor, progesterone receptor, human epidermal growth factor receptor 2) for race, Hispanic ethnicity, age at diagnosis, or socioeconomic subgroups (BER ratio <1.25). DP, EOD, and EOP all showed insignificant results. Discussion: We observed significant differences in BER by registry, but no significant bias using the DP, EOD, and EOP metrics for socio-demographic or racial categories. This highlights the importance of employing a diverse set of metrics for a comprehensive evaluation of model fairness. Conclusion: A thorough evaluation of algorithmic biases that may affect equality in clinical care is a critical step before deploying algorithms in the real world. We found little evidence of algorithmic bias in our biomarker classification tool. Artificial intelligence tools to expedite information extraction from clinical records could accelerate clinical trial matching and improve care.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Sampling Low-Dimensional Markovian Dynamics for Preasymptotically Recovering Reduced Models from Data with Operator Inference

This work introduces a method for learning low-dimensional models from data of high-dimensional black-box dynamical systems. The novelty is that the learned models are exactly the reduced models that are traditionally constructed with classical projection-based model reduction techniques. Thus, the proposed approach learns models that are guaranteed to have the well-studied properties of reduced models known from model reduction, without requiring full knowledge of the governing equations and without requiring the operators of the high-dimensional systems. The key ingredient is a new data sampling scheme to obtain re-projected trajectories of high-dimensional systems that correspond to Markovian dynamics in low-dimensional subspaces. The exact recovery of reduced models from these re-projected trajectories is guaranteed pre-asymptotically under certain conditions for finite amounts of data and for a large class of systems with polynomial nonlinear terms. Numerical results demonstrate that the low-dimensional models learned with the proposed approach match reduced models from traditional model reduction up to numerical errors in practice. In conclusion, the numerical results further indicate that low-dimensional models fitted to re-projected trajectories are predictive even in situations where models fitted to trajectories without re-projection are inaccurate and unstable.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Management and Operation of the Lawrence Livermore National Laboratory (Final Report)

Optimize existing characterization and control methods by developing methods for rapid synthesis of multi-qubit control for error mitigation and complex gate design using optimal control theory. The Subcontractor shall develop Hamiltonian learning methods that can be used for characterizing super-conducting quantum devices, in particular develop strategies for effective probing of such devices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Learning nonlinear operators via DeepONet based on the universal approximation theorem of operators

It is widely known that neural networks (NNs) are universal approximators of continuous functions. However, a less known but powerful result is that a NN with a single hidden layer can accurately approximate any nonlinear continuous operator. This universal approximation theorem of operators is suggestive of the structure and potential of deep neural networks (DNNs) in learning continuous operators or complex systems from streams of scattered data. Here, in this work, we thus extend this theorem to DNNs. We design a new network with small generalization error, the deep operator network (DeepONet), which consists of a DNN for encoding the discrete input function space (branch net) and another DNN for encoding the domain of the output functions (trunk net). We demonstrate that DeepONet can learn various explicit operators, such as integrals and fractional Laplacians, as well as implicit operators that represent deterministic and stochastic differential equations. We study different formulations of the input function space and its effect on the generalization error for 16 different diverse applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Machine-Learning Microstructure for Inverse Material Design

Metallurgy and material design have thousands of years’ history and have played a critical role in the civilization process of humankind. The traditional trial-and-error method has been unprecedentedly challenged in the modern era when the number of components and phases in novel alloys keeps increasing, with high-entropy alloys as the representative. New opportunities emerge for alloy design in the artificial intelligence era. Here a successful machine-learning (ML) method is developed to identify the microstructure images with eye-challenging morphology for a number of martensitic and ferritic steels. Assisted by it, a new neural-network method is proposed for the inverse design of alloys with 20 components, which can accelerate the design process based on microstructure. The method is also readily applied to other material systems given sufficient microstructure images. This work lays the foundation for inverse alloy design based on microstructure images with extremely similar features.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Deep learning to estimate permeability using geophysical data

Time-lapse electrical resistivity tomography (ERT) is a popular geophysical method to estimate three-dimensional (3D) permeability fields from electrical potential difference measurements. Traditional inversion and data assimilation methods are used to ingest this ERT data into hydrogeophysical models to estimate permeability. Due to ill-posedness and the curse of dimensionality, existing inversion strategies provide poor estimates and low resolution of the 3D permeability field. Recent advances in deep learning provide us with powerful algorithms to overcome this challenge. This paper presents a deep learning (DL) framework to estimate the 3D subsurface permeability from time-lapse ERT data. To test the feasibility of the proposed framework, we train DL-enabled inverse models on simulation data. Each measurement in both synthetic and field data is standardized by removing the mean and scaling the time-series to unit variance. This pre-processing step is necessary to bring simulation data closer to field observations. Subsurface process models based on hydrogeophysics are used to generate this synthetic data. Training performed on limited simulation data resulted in the DL model over-fitting. An advanced data augmentation based on mixup is implemented to generate additional training samples to overcome this issue. This mixup technique creates weakly labeled (low-fidelity) samples from strongly labeled (high-fidelity) data. The weakly labeled training data is then used to develop DL-enabled inverse models and reduce over-fitting. As both time-lapse ERT (1133048 features/realization) and 3D permeability (585453 features/realization) data samples are from a high-dimensional space, principal component analysis (PCA) is employed to reduce dimensionality. Encoded ERT and encoded permeability are generated using the trained PCA estimators. A deep neural network is then trained to map the encoded ERT to encoded permeability. This mixup training and unsupervised learning allowed us to build a fast and reasonably accurate DL-based inverse model under limited simulation data. Results show that proposed weak supervised learning can capture salient spatial features in the 3D permeability field. Quantitatively, the average mean squared error (in terms of the natural log) on the strongly labeled training, validation, and test datasets is less than 0.5. The R 2 -score (global metric) is greater than 0.75, and the percent error in each cell (local metric) is less than 10%. Finally, an added benefit in terms of computational cost is that the proposed DL-based inverse model is at least O(10 4 ) times faster than running a forward model once it is trained. Data generation, DL model training, and hyperparameter tuning to identify optimal neural network architectures utilized high-performance computing resources while the DL inference is performed on a standard laptop. Approximately, O(10 5 ) processor hours are used for generating data and DL tuning and training. We acknowledge that the data generation and DL model development are expensive. But once a DL model is trained, it can be re-used for inversion rapidly for the given system, with set physics and domain. Note that traditional inversion may require multiple forward model simulations (e.g., in the order of 10 to 1000), which are very expensive. This computational savings ≈ O(10 5 ) – O(10 7 )) makes the proposed DL-based inverse model attractive for subsurface imaging and real-time ERT monitoring applications due to fast and yet reasonably accurate estimations of permeability field.

58 GEOSCIENCES↗
DOE OSTI2020

Radar Super Resolution using a Deep Convolutional Neural Network

Super-resolution involves synthetically increasing the resolution of gridded data beyond its native resolution. Typically, this is done using interpolation schemes, which estimate sub-grid scale values from neighboring data, and perform the same operation everywhere regardless of the large-scale context, or by requiring a network of radars with overlapping fields of view. Recently, significant progress has been made in single image super resolution using convolutional neural networks. Conceptually, a neural network may be able to learn relations between large scale precipitation features and the associated sub-pixel scale variability and outperform interpolation schemes. Here, we use a deep convolutional neural network to artificially enhance the resolution of NEXRAD PPI scans. The model is trained on 6-months of reflectivity observations from the Langley Hill WA (KLGX) radar, and we find that it substantially outperforms common interpolation schemes for x4 and x8 resolution increases based on several objective error and perceptual quality metrics.

radar, machine learning, super resolution, Remote ↗