Artificial Intelligence Research

NREL's artificial intelligence (AI) research targets technology advancement through machine learning (ML), reinforcement learning (RL), multidisciplinary deep learning, and an enabling high-performance computing (HPC) infrastructure.

NREL is seeing success with generalized AI, motivated by applications from autonomous vehicles and systems to machine-guided inverse design.

Blue web of pixels and ribbons on black background

Machine Learning

We use AI, along with ML, as an ideal tool for deriving new insights from analysis of very large data sets and to guide future computational or experimental research. At NREL, an ever-growing emphasis on underlying, state-of-the-art mathematics underpins AI, enabling new applications. Applied math research is necessary either to adapt ML techniques to energy domain data or to adapt the problem formulation to take advantage of mathematical structure.

We have successfully used ML and AI for applied predictive and explanatory modeling. In these cases, we used existing data to predict a future state of a system or unknown quantity.

For more information, read these NREL-authored journal articles:

Prediction of Organic Homolytic Bond Dissociation Enthalpies at Near Chemical Accuracy With Sub-Second Computational Cost, Nature Communications (2020)

Deep Learning for Presumed Probability Density Function Models, Combustion and Flame (2019)

A Data-Driven Operational Model for Traffic at the Dallas Fort Worth International Airport, Journal of Air Transport Management (2021)

Reinforcement Learning

Our RL research primarily investigates controls of large energy systems that challenge traditional methodology.

Multidisciplinary Deep Learning

NREL has a multidisciplinary team of researchers collaborating on deep learning efforts. One robust effort is underway to create and maintain software examples for leveraging parallelism and HPC in ML and AI training workflows.

We also regularly facilitate deep learning training sessions, which allow NREL cohorts to engage in professional development together, often well beyond the initial activity's scope.

High-Performance Computing Infrastructure

NREL fuses data streams, modeling and simulation, and ML into its HPC workflows, a paradigm anchored in its data centers. Stratus service’s multilayered capabilities make cloud services accessible to the lab-based scientific community, while on-premise cloud resources provide flexible data-centric capabilities that are used to organize and learn from simulation outputs that such as those that were generated from either on premise or cloud computing. See NREL’s ALFABET tool.

Meanwhile, synthetic data generation through modeling and simulation, computationally heavy ML training, and hyperparameter optimization for HPC suitability are key roles for HPC in the AI workflow. See NREL’s Yield Sooting Index Estimator.

To align optimal capability, data, and user intent in the HPC workflow, we leverage cutting-edge community tools at scale for sensor data intake, cleaning, and transforming edge cloud suitability.

We utilize open-source platforms (such as docker, Kubernetes, and openstack) for containerization supporting edge cloud deployment process; distributed data collection (Apache Kafaka) and analytics (Apache Druid) platforms; Streamsets for data extraction, transform, and load and data integration pipeline; and public cloud (e.g., Amazon Web Services) for Internet of Things and edge computing.

Featured Projects

Illustration of engine motor.

Emissions Reduction in Fuels and Engines

As a U.S. Department of Energy Co-Optimization of Fuels & Engines (Co-Optima) program partner, NREL researchers apply advanced computational methods to discover optimal compression-ignition engine control strategies capable of reducing emissions threefold without a significant drop-off in power. NREL’s ALFABET tool makes it possible for researchers to identify the most promising fuels for lower emissions and greater engine efficiency in seconds rather than days. Its predictive model, developed through machine learning, closely matches the accuracy of traditional density-functional theory calculations in a fraction of the time. Co-Optima is sponsored by the U.S. Department of Energy's Vehicle Technologies Office and Bioenergy Technologies Office, and partners include NREL, eight other national laboratories, and more than 20 university and industry organizations.

Solar radiation chart

Global super-resolution of solar beam radiation data for March 15, 2030, at 2 p.m. Figure by Karen Stengel et al.

Climate Forecasts

NREL uses a deep learning technique (super-resolution) with a novel ML approach (adversarial training) to enhance the spatial and temporal resolutions of global climate data with greater accuracy and speed. These high-resolution climate data are important for predicting variations in wind, clouds, rain, and sea currents that fuel renewable energies and inform future climate scenarios.

Two researchers examine a visualization of a power system for cybersecurity.

Cybersecurity in Power Systems

NREL's Energy Systems Integration Facility enables researchers to simulate cyberattacks on multilayered power grids to analyze interdependencies of power systems and network communication flows. Recent projects have leveraged artificial intelligence for autonomous threat identification, and plug-and-play encryption software for distributed energy resources.


Transforming Energy Through Computational Excellence: Artificial Intelligence and Machine Learning, NREL Fact Sheet (2022)

A Virtual Test-Drive of Energy Scenarios, NREL Fact Sheet (2022)

A Data-Driven Operational Model for Traffic at the Dallas Fort Worth International Airport, Journal of Air Transport Management (2021)

Artificial Intelligence and Critical Systems: From Hype to Reality, Computer (2020)

Heterogeneous Machine Learning on High-Performance Computing for End to End Driving of Autonomous Vehicles, WCX SAE World Congress Experience (2020)

Machine Learning of Combustion LES Models from Reacting Direct Numerical Simulation, Data Analysis for Direct Numerical Simulations of Turbulent Combustion (2020)

A Methodology for Reliability Assessment and Prognosis of Bearing Axial Cracking in Wind Turbine Gearboxes, Renewable and Sustainable Energy Reviews (2020)

A Review on Artificial Intelligence (AI) for Stability Assessment: Preprint, NREL Technical Report (2020)

Deep Learning for Presumed Probability Density Function Models, Combustion and Flame (2019)

Message-Passing Neural Networks for High-Throughput Polymer Screening, Journal of Chemical Physics (2019)

A Data Mining Approach to Estimating Rooftop Photovoltaic Potential in the U.S., Journal of Applied Statistics (2018)

An Open Experimental Database for Exploring Inorganic Materials, Scientific Data (2018)

Prediction and Characterization of Application Power Use in a High-Performance Computing Environment, Statistical Analysis and Data Mining (2017)


Ray Grout

Director, Computational Science Center