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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Domain Aware Deep-learning Algorithms Integrated with Scientific-computing Technologies (DADAIST)

This technical report summarized the contribution of the DADAIST project funded by the Data Model Convergence Initiative via the Laboratory Directed Research and Development (LDRD) investments at Pacific Northwest National Laboratory (PNNL). Specifically, we report the development of the NeuroMANCER (Neural Modules with Adaptive Nonlinear Constraints and Efficient Regularizations), a new open-source Scientific Machine Learning library for formulating and solving parametric constrained optimization problems, physics-informed system identification, and parametric optimal control problems. NeuroMANCER is using differentiable programming to combine modern data-driven models and optimization modeling language into a coherent algorithmic and software framework. NeuroMANCER is a Pytorch-based framework and adopts much of its philosophy focused on research and development, rapid prototyping, and streamlined deployment. Strong emphasis is given to extensibility, interoperability with the PyTorch ecosystem, and quick adaptability to custom domain problems. Neuromancer repository contains a comprehensive library of differentiable modules, including custom activation functions, matrix factorizations, deep learning architectures, neural differential equations, differential equation solvers, implicit layers such as iterative solvers, high-level API for symbolic expressions, API for modeling and control of dynamical systems, and extensive set of tutorial code examples in the form of python scripts and jupyter notebooks.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

A Machine-Learning Approach to Assess Aircraft Engine System Performance

Artificial intelligence (AI)/machine learning, and big data are transforming the global business environment. They have become the most disruptive technologies for organizations to improve workplace efficiency and productivity. This work explored the application of machine learning-based predictive analytics that would enable aircraft engine designers to estimate engine system performance quickly during the conceptual design stage. Supervised machine-learning algorithm was employed to study patterns in an existing database of production and research turbofan engines, and built predictive analytics for use in predicting system performance of new turbofan designs. Specifically, the author developed deep-learning analytics to predict turbofan system weight, using turbofan design parameters as the input. The predictive analytics were trained and deployed in Keras, an open-source neural networks API (application program interface) written in Python, with TensorFlow (an open-source artificial AI library developed by Google) serving as the backend engine. The current engine-weight prediction results, together with those for the TSFC (thrust specific fuel consumption) and core-size predictions that were studied previously by the author, show that machine learning-based predictive analytics can be an effective, time-saving tool for aircraft engine design-space exploration during the conceptual design stage. It would enable expeditious identification of the best engine design amongst several candidates.

Michael T Tong↗
DOE OSTI2026

Machine Learning Interatomic Potentials for Modeling Framework Flexibility and Water Uptake in NbOFFIVE-1-Ni Metal–Organic Framework

Metal–organic frameworks (MOFs), with their distinctive porous structures and tunable chemical properties, have shown immense promise in the separation and storage of gases. Currently, the accurate simulation of their adsorptive properties remains challenging, especially for systems where the molecules fit very tightly into the pores. Traditional simulation methods often approximate the frameworks as rigid and do not account for the framework flexibility seen in materials such as NbOFFIVE-1-Ni. First-principles molecular dynamics (FPMD) simulations offer the desired accuracy in modeling this flexibility but are limited by their extensive computational demands, rendering them impractical for long simulations. Conversely, classical force field-based simulations offer computational efficiency but lack the necessary accuracy. Here, to break this accuracy-efficiency trade-off, we have developed machine learning interatomic potentials trained on energies and forces from FPMD to model the framework flexibility of NbOFFIVE-1-Ni in the presence of water over nanosecond time scales. Furthermore, by integrating MLIP-driven molecular dynamics (MLIP-MD) with grand canonical Monte Carlo (GCMC) simulations, we further incorporated framework flexibility into adsorption predictions, yielding water adsorption isotherms that better align with experimental data compared to those of conventional GCMC simulations. These advances offer new opportunities for the design and optimization of MOFs in gas storage and separation applications.

adsorption↗
DOE OSTI2026

Active Learning‐Driven Inkless Additive Nanomanufacturing for Printed Electronics

Inkless additive nanomanufacturing for printed electronics promises broad material and substrate versatility, yet the high-dimensional print parameter space makes tuning print parameters time-intensive. We present a Bayesian optimization study that constructs a digital twin from printed-silver data to benchmark surrogate models, acquisition functions, and batch sizes head-to-head to achieve user-specified target resistance. Tested surrogate models included Gaussian process, random forest, and Bayesian neural network surrogates with expected improvement and confidence bound acquisition functions. In total, we evaluate 48 unique model configurations alongside a random sampling baseline for comparison. For printed silver, the Bayesian neural network with a batch size of one achieved the lowest average cumulative regret, approximately four times more efficient on average than random sampling. To balance performance and substrate space, a random forest model with expected improvement and a batch size of four was chosen as the model for validation testing. Applying this chosen configuration to copper with an additional print parameter, the model achieved a resistance within 0.15 Ω of a 1 Ω target in fewer than 30 printed lines across five validation sets. Altogether, the workflow yields a tuned and validated model that efficiently guides experiments toward the target while simultaneously learning the parameter space.

Bevel, Colton [Auburn University, AL (United State↗
DOE OSTI2021

A study of real-world micrograph data quality and machine learning model robustness

Abstract Machine-learning (ML) techniques hold the potential of enabling efficient quantitative micrograph analysis, but the robustness of ML models with respect to real-world micrograph quality variations has not been carefully evaluated. We collected thousands of scanning electron microscopy (SEM) micrographs for molecular solid materials, in which image pixel intensities vary due to both the microstructure content and microscope instrument conditions. We then built ML models to predict the ultimate compressive strength (UCS) of consolidated molecular solids, by encoding micrographs with different image feature descriptors and training a random forest regressor, and by training an end-to-end deep-learning (DL) model. Results show that instrument-induced pixel intensity signals can affect ML model predictions in a consistently negative way. As a remedy, we explored intensity normalization techniques. It is seen that intensity normalization helps to improve micrograph data quality and ML model robustness, but microscope-induced intensity variations can be difficult to eliminate.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Considerations for Distributed Edge Data Centers and Use of Building Loads to Support Large Interconnections

The rapid expansion of artificial intelligence (AI) and machine learning is driving unprecedented electricity demand from data centers. It is predicted that by 2030, 90% of AI workloads will be inference-based, requiring interconnection of multiple low-latency edge data centers (<20 MW) sited closer to end users - often on already constrained distribution feeders. Although individually small, these loads can aggregate to large loads per feeder, straining infrastructure, creating multi-year interconnection delays, and driving up customer costs. This paper proposes a data center-focused grid-integration framework that combines feeder hosting capacity analysis with building energy efficiency, building load flexibility, and waste heat reuse to expand effective feeder and substation headroom. Such approaches can reduce interconnection delays, lower costs for ratepayers, and accelerate AI-ready infrastructure deployment.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Physics-informed transformation toward improving the machine-learned NLTE models of ICF simulations

The integration of machine-learning techniques into inertial confinement fusion (ICF) simulations has emerged as a powerful approach for enhancing computational efficiency. By replacing the costly nonlocal thermodynamic equilibrium (NLTE) model with machine-learning models, significant reductions in calculation time have been achieved. However, determining how to optimize machine-learning-based NLTE models in order to match ICF simulation dynamics remains challenging, underscoring the need for physically relevant error metrics and strategies to enhance model accuracy with respect to these metrics. Thus, we propose novel physics-informed transformations designed to emphasize energy transport, use these transformations to establish new error metrics, and demonstrate that they yield smaller errors within reduced principal-component spaces compared to conventional transformations. Published by the American Physical Society 2025

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Small Seismic Events in Oklahoma Detected and Located by Machine Learning–Based Models

A complete earthquake catalog is essential to understand earthquake nucleation and fault stress. Following the Gutenberg–Richter law, smaller, unseen seismic events dominate the earthquake catalog and are invaluable for revealing the fault state. The published earthquake catalogs, however, typically miss a significant number of small earthquakes. Part of the reason is due to a limitation of conventional algorithms, which can hardly extract small signals from background noise in a reliable and efficient way. To address this challenge, we utilized a machine learning method and developed new models to detect and locate seismic events. These models are efficient in processing a large amount of seismic data and extracting small seismic events. We applied our method to seismic data in Oklahoma, United States, and detected ~14 times more earthquakes compared with the standard Oklahoma Geological Survey catalog. The rich information contained in the new catalog helps better understand the induced earthquakes in Oklahoma.

58 GEOSCIENCES↗
DOE OSTI2024

Deep learning based event reconstruction for cyclotron radiation emission spectroscopy

The objective of the cyclotron radiation emission spectroscopy (CRES) technology is to build precise particle energy spectra. This is achieved by identifying the start frequencies of charged particle trajectories which, when exposed to an external magnetic field, leave semi-linear profiles (called tracks) in the time–frequency plane. Due to the need for excellent instrumental energy resolution in application, highly efficient and accurate track reconstruction methods are desired. Deep learning convolutional neural networks (CNNs) - particularly suited to deal with information-sparse data and which offer precise foreground localization—may be utilized to extract track properties from measured CRES signals (called events) with relative computational ease. In this work, we develop a novel machine learning based model which operates a CNN and a support vector machine in tandem to perform this reconstruction. A primary application of our method is shown on simulated CRES signals which mimic those of the Project 8 experiment—a novel effort to extract the unknown absolute neutrino mass value from a precise measurement of tritium β - -decay energy spectrum. When compared to a point-clustering based technique used as a baseline, we show a relative gain of 24.1% in event reconstruction efficiency and comparable performance in accuracy of track parameter reconstruction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Do optimization methods in deep learning applications matter?

With advances in deep learning, exponential data growth and increasing model complexity, developing efficient optimization methods are attracting much research attention. Several implementations favor the use of Conjugate Gradient (CG) and Stochastic Gradient Descent (SGD) as being practical and elegant solutions to achieve quick convergence, however, these optimization processes also present many limitations in learning across deep learning applications. Recent research is exploring higher-order optimization functions as better approaches, but these present very complex computational challenges for practical use. Comparing first and higher-order optimization functions, in this paper, our experiments reveal that Levemberg-Marquardt (LM) significantly supersedes optimal convergence but suffers from very large processing time increasing the training complexity of both, classification and reinforcement learning problems. Our experiments compare off-the-shelf optimization functions(CG, SGD, LM and L-BFGS) in standard CIFAR, MNIST, CartPole and FlappyBird experiments.The paper presents arguments on which optimization functions to use and further, which functions would benefit from parallelization efforts to improve pretraining time and learning rate convergence.

Ozyildirim, Buse Melis↗
DOE OSTI2021

Discrete Graph Structure Learning for Forecasting Multiple Time Series

Time series forecasting is an extensively studied subject in statistics, economics, and computer science. Exploration of the correlation and causation among the variables in a multivariate time series shows promise in enhancing the performance of a time series model. When using deep neural networks as forecasting models, we hypothesize that exploiting the pairwise information among multiple (multivariate) time series also improves their forecast. If an explicit graph structure is known, graph neural networks (GNNs) have been demonstrated as powerful tools to exploit the structure. In this work, we propose learning the structure simultaneously with the GNN if the graph is unknown. We cast the problem as learning a probabilistic graph model through optimizing the mean performance over the graph distribution. The distribution is parameterized by a neural network so that discrete graphs can be sampled differentiably through reparameterization. Empirical evaluations show that our method is simpler, more efficient, and better performing than a recently proposed bilevel learning approach for graph structure learning, as well as a broad array of forecasting models, either deep or non-deep learning based, and graph or non-graph based.

Shang, Chao↗
DOE OSTI2020

An Online Search Method for Representative Risky Fault Chains Based on Reinforcement Learning and Knowledge Transfer

In the analysis of cascading outages and blackouts in power systems, risky cascading fault chains should be accurately identified in order to do further block or alleviate blackouts. However, the huge computational burden makes online analysis difficult. In this paper, an online search method for representative risky fault chains based on reinforcement learning and knowledge transfer is proposed. This method aims at promoting efficiency by exploiting similarities of adjacent power flow snapshots in operations. After the “representative risky fault chain” is defined, a framework of tree search based on Markov Decision Process and Q-learning is constructed. The knowledge in past runs is accumulated offline and then applied online, with a mechanism of knowledge transition and extension. The proposed learning based approach is verified on an illustrative 39-bus system with different loading levels, and simulations are carried out on a realworld 1000-bus power grid in China to show the effectiveness and efficiency of the proposed approach.

Blackout↗
DOE OSTI2025

Materials Graph Library (MatGL), an open-source graph deep learning library for materials science and chemistry

Graph deep learning models, which incorporate a natural inductive bias for atomic structures, are of immense interest in materials science and chemistry. Here, we introduce the Materials Graph Library (MatGL), an open-source graph deep learning library for materials science and chemistry. Built on top of the popular Deep Graph Library (DGL) and Python Materials Genomics (Pymatgen) packages, MatGL is designed to be an extensible “batteries-included” library for developing advanced model architectures for materials property predictions and interatomic potentials. At present, MatGL has efficient implementations for both invariant and equivariant graph deep learning models, including the Materials 3-body Graph Network (M3GNet), MatErials Graph Network (MEGNet), Crystal Hamiltonian Graph Network (CHGNet), TensorNet and SO3Net architectures. MatGL also provides several pre-trained foundation potentials (FPs) with coverage of the entire periodic table, and property prediction models for out-of-box usage, benchmarking and fine-tuning. Finally, MatGL integrates with PyTorch Lightning to enable efficient model training.

chemistry↗
DOE OSTI2025

A neural-network-enhanced parameter-varying framework for multi-objective model predictive control applied to buildings

Management of the electrical grid is becoming more complex due to the increased penetration of alternative energy generation technologies and a broadening diversity of electric loads. This complexity creates challenges in balancing demand and generation that can increase the potential for grid instabilities. One effective way to address this issue is to leverage previously unexploited demand flexibility through advanced control strategies. In this work, we propose an advanced control method, called adaptive neural parameter-varying model predictive control (ANPV-MPC), to control the temperature and energy consumption of a building via its Heating, Ventilation, and Air Conditioning system. ANPV-MPC combines key ideas in parameter-varying control, adaptive control, and online learning strategies to bridge the gap between computationally efficient linear model predictive control and more accurate nonlinear model predictive control. The novelty in ANPV-MPC is the use of a physics-inspired Bayesian neural network to estimate the coefficients of the parameter-varying linear control model. The Bayesian neural network additionally provides uncertainty estimates, triggering online training to capture evolving building system conditions. We show that ANPV-MPC can approximate the building system dynamics with a 28.39% higher accuracy than traditional linear model predictive control, resulting in 36.23% better control performance without increasing complexity of the optimal control problem. ANPV-MPC also adapts in real time to previously unseen conditions using online learning, further improving its performance.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Double-Atom Catalysts Featuring Inverse Sandwich Structure for CO 2 Reduction Reaction: A Synergetic First-Principles and Machine Learning Investigation

Electrocatalytic CO 2 reduction reactions (CO 2 RR) based on scalable and highly efficient catalysis provide an attractive strategy for reducing CO 2 emissions. Here in this work, we combined first-principles density functional theory (DFT) and machine learning (ML) to comprehensively explore the potential of double-atom catalysts (DACs) featuring an inverse sandwich structure anchored on defective graphene (gra) to catalyze CO 2 RR to generate C 1 products. We started with five homonuclear M 2 ⊥gra (M = Co, Ni, Rh, Ir, and Pt), followed by 127 heteronuclear MM'⊥gra (M = Co, Ni, Rh, Ir, and Pt, M' = Sc–Au). Stable DACs were screened by evaluating their binding energy, formation energy, and dissolution potential of metal atoms, as well as conducting first-principles molecular dynamics simulations with and without solvent water molecules. Based on DFT calculations, Rh 2 ⊥gra DAC was found to outperform the other four homonuclear DACs and the Rh-based single- and double-atom catalysts of noninverse sandwich structures. Out of the 127 heteronuclear DACs, 14 were found to be stable and have good catalytic performance. An ML approach was adopted to correlate key factors with the activity and stability of the DACs, including the sum of radii of metal and ligand atoms (d M–M' , d M–C , and d M'–C ), the sum and difference of electronegativity of two metal atoms (P M + P M' , P M – P M '), the sum and difference of first ionization energy of two metal atoms (I M + I M' , I M – I M '), the sum and difference of electron affinity of two metal atoms (A M + A M' , A M – A M '), and the number of d-electrons of the two metal atoms (Nd). The obtained ML models were further used to predict 154 potential electrocatalysts out of 784 possible DACs featuring the same inverse sandwich configuration. Overall, this work not only identified promising CO 2 RR DACs featuring the reported inverse sandwich structure but also provided insights into key atomic characteristics associated with high CO 2 RR activity.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Accurate Hellmann–Feynman forces from density functional calculations with augmented Gaussian basis sets

The Hellmann–Feynman (HF) theorem provides a way to compute forces directly from the electron density, enabling efficient force calculations for large systems through machine learning (ML) models for the electron density. The main issue holding back the general acceptance of the HF approach for atom-centered basis sets is the well-known Pulay force which, if naively discarded, typically constitutes an error upward of 10 eV/Å in forces. In this work, we demonstrate that if a suitably augmented Gaussian basis set is used for density functional calculations, the Pulay force can be suppressed, and HF forces can be computed as accurately as analytical forces with state-of-the-art basis sets, allowing geometry optimization and molecular dynamics to be reliably performed with HF forces. Our results pave a clear path forward for the accurate and efficient simulation of large systems using ML densities and the HF theorem.

Pathak, Shivesh (ORCID:0000000172798195)↗
DOE OSTI2023

Materials characterization: Can artificial intelligence be used to address reproducibility challenges?

Material characterization techniques are widely used to characterize the physical and chemical properties of materials at the nanoscale and, thus, play central roles in material scientific discoveries. However, the large and complex datasets generated by these techniques often require significant human effort to interpret and extract meaningful physicochemical insights. Artificial intelligence (AI) techniques such as machine learning (ML) have the potential to improve the efficiency and accuracy of surface analysis by automating data analysis and interpretation. In this perspective paper, we review the current role of AI in surface analysis and discuss its future potential to accelerate discoveries in surface science, materials science, and interface science. We highlight several applications where AI has already been used to analyze surface analysis data, including the identification of crystal structures from XRD data, analysis of XPS spectra for surface composition, and the interpretation of TEM and SEM images for particle morphology and size. We also discuss the challenges and opportunities associated with the integration of AI into surface analysis workflows. These include the need for large and diverse datasets for training ML models, the importance of feature selection and representation, and the potential for ML to enable new insights and discoveries by identifying patterns and relationships in complex datasets. Most importantly, AI analyzed data must not just find the best mathematical description of the data, but it must find the most physical and chemically meaningful results. In addition, the need for reproducibility in scientific research has become increasingly important in recent years. The advancement of AI, including both conventional and the increasing popular deep learning, is showing promise in addressing those challenges by enabling the execution and verification of scientific progress. By training models on large experimental datasets and providing automated analysis and data interpretation, AI can help to ensure that scientific results are reproducible and reliable. Although integration of knowledge and AI models must be considered for the transparency and interpretability of models, the incorporation of AI into the data collection and processing workflow will significantly enhance the efficiency and accuracy of various surface analysis techniques and deepen our understanding at an accelerated pace.

Materials Science↗
DOE OSTI2021

Solving the Dynamics-Aware Economic Dispatch Problem with the Koopman Operator

The dynamics-aware economic dispatch (DED) problem embeds low-level generator dynamics and operational constraints to enable near real-time scheduling of generation units in a power network. DED produces a more dynamic supervisory control policy than traditional economic dispatch (T-ED) that reduces overall generation costs. However, in contrast to T-ED, DED is a nonlinear, non-convex optimization problem that is computationally prohibitive to solve. We introduce a machine learning-based operator-theoretic approach for solving the DED problem efficiently. Specifically, we develop a novel discrete-time Koopman Operator (KO) formulation that embeds domain information into the structure of the KO to learn high-fidelity approximations of the generator dynamics. Using the KO approximation, the DED problem can be reformulated as a computationally tractable linear program (abbreviated DED-KO). We demonstrate the high solution quality and computational-time savings of the DED-KO model over the original DED formulation on a 9-bus test system.

King, Ethan↗