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DOE OSTI2020

Deep Learning-Based Queue-Aware Eco-Approach and Departure System for Plug-In Hybrid Electric Buses at Signalized Intersections: A Simulation Study

Eco-Approach and Departure (EAD) has been considered as a promising eco-driving strategy for vehicles traveling in an urban environment, where information such as signal phase and timing (SPaT) and geometric intersection description is well utilized to guide vehicles passing through intersections in the most energy-efficient manner. Previous studies formulated the optimal trajectory planning problem as finding the shortest path on a graphical model. While this method is effective in terms of energy saving, its computation efficiency can be further enhanced by adopting machine learning techniques. In this paper, we propose an innovative deep learning-based queue-aware eco-approach and departure (DLQ-EAD) system for a plug-in hybrid electric bus (PHEB), which is able to provide an online optimal trajectory for the vehicle considering both the downstream traffic condition (i.e. traffic lights, queues) and the vehicle powertrain efficiency. Based on optimal solutions obtained from the graph-based trajectory planning algorithm (GTPA), a deep neural network (DNN) is developed to learn the optimal vehicle speed for the next time step given its current state. It is demonstrated that the trained DNN can provide energy-efficient trajectories with high computational efficiency and high flexibility adopting to dynamic changes in the surrounding environment. To address the impact of downstream traffic, a queue prediction model is further developed using data from radars and connected vehicles (CVs), as well as signal timing data from SPaT messages. A comprehensive simulation study in the microscopic traffic modeling software PTV VISSIM shows that the proposed DLQ-EAD can achieve 18.7%-24.0% energy efficiency improvements for a single PHEB on various traffic congestion levels. The proposed queue prediction model can be of practical significance even at low penetration rates of CVs. Specifically, additional energy savings of 2.0%-8.2% can be further achieved with 20% vehicles in the network.

Ye, Fei↗

DOE OSTI2025

Machine Learning for Scalable and Optimal Load Shedding Under Power System Contingency

Prompt and effective corrective actions in response to unexpected contingencies are crucial for improving power system resilience and preventing cascading blackouts. The optimal load shedding (OLS) accounting for network limits has the potential to address the diverse system-wide impacts of contingency scenarios as compared to traditional local schemes. However, due to the fast cascading propagation of initial contingencies, real-time OLS solutions are challenging to attain in large systems with high computation and communication needs. In this paper, we propose a decentralized design that leverages offline training of a neural network (NN) model for individual load centers to autonomously construct the OLS solutions from locally available measurements. Our learning-for-OLS approach can greatly reduce the computation and communication needs during online emergency responses, thus preventing the cascading propagation of contingencies for enhanced power grid resilience. Numerical studies on both the IEEE 118-bus system and a synthetic Texas 2000-bus system have demonstrated the efficiency and effectiveness of our scalable OLS learning design for timely power system emergency operations.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Physicochemical and Performance Characterization of Six Commercial Organic Solvent Nanofiltration Membranes

This work introduces a novel, gradient-free metamaterial design method based on Gaussian process regression to represent the density field of a unit cell. The dimension of the design space is determined by the covariance matrix dimension in the Gaussian process regression. We propose compressing this matrix using an autoencoder, enabling the decoder to generate the density field and effectively reduce the originally large design space to a lower-dimensional subspace. In this compressed space, we employ an active learning method, Bayesian Adaptive Direct Search (BADS), for efficient exploration of the design space. We demonstrate that for simple 2D designs aimed at maximizing unit cell stiffness, our method yields results comparable to those of standard topology optimization. Furthermore, we extend our approach to various mechanical problems, from linear elasticity to hyperelastic large deformation and elasto-plasticity under finite deformation, to 3D metamaterial design. This illustrates the method’s versatility and effectiveness across a range of applications.

Wu, Haoran↗

DOE OSTI2024

Muon Neutrino Reconstruction at ICARUS with Machine Learning

The ICARUS T600 LArTPC detector successfully ran for three years at the underground LNGS laboratories, providing a first sensitive search for LSND-like anomalous electron neutrino appearance in the CNGS beam. After a significant overhauling at CERN, the T600 detector has been placed in its experimental hall at Fermilab, fully commissioned, and the first events observed with full detector readout. Regular data-taking began in May 2021 with neutrinos from the Booster Neutrino Beam (BNB) and neutrinos six degrees off-axis from the Neutrinos at the Main Injector (NuMI). Modern developments in machine learning have allowed for the development of an end-to-end machine learning-based event reconstruction for ICARUS data. This reconstruction folds in 3D voxel-level feature extraction using sparse convolutional neural networks and particle clustering using graph neural networks to produce outputs suitable for physics analyses. This poster will summarize the performance of a high-purity and high-efficiency end-to-end machine learning-based selection of muon neutrinos from the BNB and highlight studies of electromagnetic shower reconstruction from a neutral pion selection.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Higher-order factorization machine for accurate surrogate modeling in material design

Efficient and robust optimization is important in material science for identifying optimal structural parameters and enhancing material performance. Surrogate-based active learning algorithms have recently gained great attention for their ability to efficiently navigate large, high-dimensional design spaces. Among surrogate models, 2 nd -order factorization machine (FM) models are widely employed as the surrogate model in active learning algorithms due to their balance between simplicity and effectiveness. However, their quadratic nature limits their capacity to capture complex, higher-order interactions among variables, often leading to suboptimal solutions. To overcome this limitation, we propose an active learning scheme integrating a 3 rd -order FM model, capable of modeling three-variable interactions and more intricate relationships in material systems. We comprehensively evaluate the surrogate modeling performance of the 3 rd -order FM case using various objective functions. Furthermore, we examine the optimization reliability and efficiency of the 3 rd -order FM-based active learning in a real-world material design task (e.g., nanophotonic structures for transparent radiative cooling). Our study shows that the 3 rd -order FM outperforms the 2 nd -order model in both surrogate accuracy and optimization performance, highlighting higher-order models’ promises for material design and optimization problems.

Factorization machine↗

DOE OSTI2020

Mechanistic Approach to Analyzing and Improving Unconventional Hydrocarbon Production [Slides]

DOE research is developing the physical basis and tools needed to manage pressure effectively to increase recovery efficiency. By coupling fast, accurate physics with machine learning, DOE is producing science-based platforms any operator can use. DOE’s research portfolio is targeting hydrocarbon transport at multiple scales, with the goal of increasing recovery efficiency. DOE’s research has led to new, fast & accurate platforms for predicting gas production from fractured shales. Using data from the MSEEL-I site to calibrate our physics-based model, we have early results on pressure management. We have shown that both mechanical and chemical processes in the matrix can negatively impact production.

08 HYDROGEN↗

DOE OSTI2023

Outage Forecast-Based Preventative Scheduling Model for Distribution System Resilience Enhancement

Distribution system resilience enhancement is an important topic to ensure customers have access to power supply during extreme events. In fact, certain weather-related extreme events can be predicted ahead of time. Therefore, it is important to investigate how to predict grid outages using extreme weather forecasts, and how outage predictions can be incorporated into distribution system resilience enhancement. In this paper, a preventative scheduling model for distribution systems is proposed. The model targets at allocating resources, especially mobile responsive resources such as mobile backup generators and mobile energy storage systems, to prepare for an extreme event in the day-ahead context. To achieve efficient resource allocation and scheduling, a machine learning-based outage prediction module is developed to predict vulnerable or risky segments of the distribution system based on historical operating records and extreme weather event forecast. By integrating the outage prediction results into the scheduling model, optimal resource allocation can be derived to help distribution systems prepare for an upcoming event and improve resilience performance. A real distribution feeder in North Carolina, U.S. is used in the case study to validate the proposed approach.

distributed energy resources↗

DOE OSTI2023

Optimizing Performance on Trinity Utilizing Machine Learning, Proxy Applications and Scheduling Priorities

The sheer number of nodes continues to increase in today’s supercomputers, the first half of Trinity alone contains more than 9400 compute nodes. Since the speed of today’s clusters are limited by the slowest nodes, it more important than ever to identify slow nodes, improve their performance if it can be done, and assure minimal usage of slower nodes during performance critical runs. This is an ongoing maintenance task that occurs on a regular basis and, therefore, it is important to minimize the impact upon its users by assessing and addressing slow performing nodes and mitigating their consequences while minimizing down time. These issues can be solved, in large part, through a systematic application of fast running hardware assessment tests, the application of Machine Learning, and making use of performance data to increase efficiency of large clusters. Proxy applications utilizing both MPI and OpenMP were developed to produce data as a substitute for long runtime applications to evaluate node performance. Machine learning is applied to identify underperforming nodes, and policies are being discussed to both minimize the impact of underperforming nodes and increase the efficiency of the system. In this paper, I will describe the process used to produce quickly performing proxy tests, consider various methods to isolate the outliers, and produce ordered lists for use in scheduling to accomplish this task.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Design of lightweight BCC multi-principal element alloys with enhanced hydrogen storage using a machine learning-driven genetic algorithm

Body-centered cubic (BCC) based multi-principal element alloy (MPEA) hydrides have demonstrated significant potential for compact and efficient hydrogen storage. In this work, we first leverage machine learning (ML) models to predict the hydrogen affinity, storage capacity and phase stability of BCC MPEAs, creating a unique hydrogen-to-metal (H/M) predictor for materials with unprecedented performance. We developed a metaheuristic optimizer high-throughput framework by interfacing ML models with a genetic algorithm for the accelerated search of {Mg, Al, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Nb, Mo} based lightweight BCC MPEAs with improved hydrogen storage characteristics. We report five new MPEAs with a predicted gravimetric hydrogen storage capacity of around 3.5 wt% or more, including Cr 0.09 Mg 0.73 Ti 0.18 (4.25 wt% H) and Cr 0.21 Nb 0.11 Ti 0.35 V 0.33 (3.5 wt% H). The electronic structure of the top-performing composition, Cr 0.09 Mg 0.73 Ti 0.18 , was analyzed using density functional theory (DFT) to understand the reasons for its improved hydrogen storage properties compared to TiFe (1.90 wt% H), LaNi 5 (1.37 wt% H) or BCC MPEAs like TiVNbCr (3.70 wt% H). Temperature-dependent molecular dynamics (MD) studies were further performed on optimized BCC MPEAs to qualitatively study hydrogen mobility and analyze the effect of different elemental composition on bulk hydrogen diffusion. Our findings demonstrate how a ML assisted genetic algorithm framework can be used for efficient search of stable, lightweight and cost-effective MPEAs while minimizing the need for expensive ab initio calculations.

DFT↗

DOE OSTI2024

RuralAI in Tomato Farming: Integrated Sensor System, Distributed Computing, and Hierarchical Federated Learning for Crop Health Monitoring

Precision horticulture is evolving due to scalable sensor deployment and machine learning (ML) integration. These advancements boost the operational efficiency of individual farms, balancing the benefits of analytics with autonomy requirements. However, given concerns that affect wide geographic regions (e.g., climate change), there is a need to apply models that span farms. Federated learning (FL) has emerged as a potential solution. FL enables decentralized ML across different farms without sharing private data. Traditional FL assumes simple two-tier network topologies and, thus, falls short of operating on more complex networks found in real-world agricultural scenarios. Networks vary across crops and farms and encompass various sensor data modes, extending across jurisdictions. New hierarchical FL (HFL) approaches are needed for more efficient and context-sensitive model sharing, accommodating regulations across multiple jurisdictions. Here, we present the RuralAI architecture deployment for tomato crop monitoring, featuring sensor field units for soil, crop, and weather data collection. HFL with personalization is used to offer localized and adaptive insights. Model management, aggregation, and transfers are facilitated via a flexible approach, enabling seamless communication between local devices, edge nodes, and the cloud.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

A Scalable Method for Decarbonizing Modular Building Solutions: Preprint

The decarbonization movement emphasizes the shift in focus from energy efficiency to directly reducing global-warming impact. Blokable, LLC, a vertically integrated modular builder with an all-electric portfolio, worked with NREL on a roadmap to decarbonize its high-performance building product at a relative cost advantage by utilizing the learning curves of mass production. Previous decarbonization literature focused on either i) lifecycle assessments, or ii) efficiency measures. These decarbonization exercises were bespoke to individual building projects and did not consider positive feedback loops of builder experience or process repetition. Vertically integrated, prefab builders possess the unique ability to leverage learning and repetition to decarbonize their design-build-operate process. This collaboration between Blokable and NREL resulted in a decarbonization strategy utilizing the company's scaling and production efficiencies, on-site renewable energy and storage, and the projected evolution of building components over time based on trends and emerging legislation. The method developed here encompasses a growing business model, lifecycle carbon assessment, and projected changes in product and grid emissions over time due to existing trends and emerging legislation. This methodology incorporates learning-curve efficiencies gleaned from scaled manufacturing, as well as open-source tools integration for energy and carbon accounting. The output projects and compares cost and carbon savings per modular unit as production increases to 10,000 dwelling units annually over 15 years. The resulting roadmap illustrates a path to roughly 60% carbon savings and beyond-net-zero-energy performance at no incremental cost by 2030. The methodology can be mapped to other integrated or productized builders for methodical decarbonization.

affordable housing↗

DOE OSTI2022

A Scalable Method for Decarbonizing Modular Building Solutions

affordable housing↗

DOE OSTI2024

Screening of novel halide perovskites for photocatalytic water splitting using multi-fidelity machine learning

Perovskite-based photocatalytic water splitting is an efficient and sustainable technology to produce high-purity hydrogen gas for clean energy using solar energy.

Chemistry↗

DOE OSTI2026

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Accurate and efficient interatomic potentials are essential for molecular dynamics (MD) simulations of radiation damage, gas diffusion, and phase stability in complex ceramics such as LiAlO 2 , especially under extreme conditions relevant to tritium production. Here, we evaluate the performance of six machine-learned interatomic potentials (MLIPs), moment tensor potential (MTP), Gaussian approximation potential, deep potential (DeePMD), atomic cluster expansion (ACE), message-passing ACE (multilayer atomic cluster expansion (MACE) pretrained) and MACE (trained from-scratch), all trained on the same density functional theory dataset with inclusion of tritium. The MLIPs are benchmarked against traditional Buckingham and ReaxFF potentials in terms of energy accuracy, density predictions, thermal equilibration behavior, threshold displacement energy (E d ), tritium diffusivity, and computational cost. Among the models, MTP shows the best overall balance between efficiency and accuracy, with low force and energy errors and realistic E d values for Li and Al. The ACE and MACE (pretrained and trained from scratch) models exhibit high E d (>200 eV) and unphysical pair interactions. DeePMD underestimates Ed due to overly repulsive behavior even at equilibrium distances. All models over-estimate tritium diffusion but the pretrained MACE model behaves well during tritium-diffusion simulations up to 500 K, maintaining diffusivities in the physically consistent 10 −11 m 2 /s range. Finally, we quantify the computational cost of each potential in large-scale atomic/molecular massively parallel simulator, finding that only MTP is more efficient than traditional empirical potentials, while others are significantly more expensive. These findings explain the trade-offs between accuracy and computational cost in MLIP development and provide essential guidance for use in high-throughput radiation damage and gas diffusion simulations in nuclear ceramics.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2020

DEEP CELLULAR RECURRENT NEURAL ARCHITECTURE FOR EFFICIENT MULTIDIMENSIONAL TIME-SERIES DATA PROCESSING

Efficient processing of time series data is a fundamental yet challenging problem in pattern recognition. Though recent developments in machine learning and deep learning have enabled remarkable improvements in processing large scale datasets in many application domains, most are designed and regulated to handle inputs that are static in time. Many real-world data, such as in biomedical, surveillance and security, financial, manufacturing and engineering applications, are rarely static in time, and demand models able to recognize patterns in both space and time. Current machine learning (ML) and deep learning (DL) models adapted for time series processing tend to grow in complexity and size to accommodate the additional dimensionality of time. Specifically, the biologically inspired learning based models known as artificial neural networks that have shown extraordinary success in pattern recognition, tend to grow prohibitively large and cumbersome in the presence of large scale multi-dimensional time series biomedical data such as EEG. Consequently, this work aims to develop representative ML and DL models for robust and efficient large scale time series processing. First, we design a novel ML pipeline with efficient feature engineering to process a large scale multi-channel scalp EEG dataset for automated detection of epileptic seizures. With the use of a sophisticated yet computationally efficient time-frequency analysis technique known as harmonic wavelet packet transform and an efficient self-similarity computation based on fractal dimension, we achieve state-of-the-art performance for automated seizure detection in EEG data. Subsequently, we investigate the development of a novel efficient deep recurrent learning model for large scale time series processing. For this, we first study the functionality and training of a biologically inspired neural network architecture known as cellular simultaneous recurrent neural network (CSRN). We obtain a generalization of this network for multiple topological image processing tasks and investigate the learning efficacy of the complex cellular architecture using several state-of-the?art training methods. Finally, we develop a novel deep cellular recurrent neural network (CDRNN) architecture based on the biologically inspired distributed processing used in CSRN for processing time series data. The proposed DCRNN leverages the cellular recurrent architecture to promote extensive weight sharing and efficient, individualized, synchronous processing of multi-source time series data. Experiments on a large scale multi-channel scalp EEG, and a machine fault detection dataset show that the proposed DCRNN offers state-of-the-art recognition performance while using substantially fewer trainable recurrent units.

Vidyaratne, Lasitha S.↗

DOE OSTI2022

End-to-end optimization for battery materials and molecules by combining graph neural networks and reinforcement learning

The National Renewable Energy Laboratory (NREL), together with the Colorado School of Mines (CSM) and Colorado State University (CSU), has developed a machine learning-enhanced approach to design new battery materials. Currently, such materials are designed in part via numerous expensive high-fidelity computational simulations that predict the performance of a given composition. Even with computational screening tools, the vast landscape of possible molecular or crystal structures exceeds current and future computational capacity. Improving the efficiency by which new materials can be optimized will therefore disrupt the cost, risk, and time required to bring new energy solutions to the marketplace. Predicting the properties of an organic molecule or periodic crystalline material given its structure has grown increasingly common. These approaches leverage large-scale computational and experimental databases and ML approaches such as graph neural networks. The inverse design problem of finding a material that possesses desired properties is substantially more challenging, since enumerating all valid material structures is not feasible. In this project, we leveraged recent success in reinforcement learning to efficiently navigate this high-dimensional search space. Just as algorithms can find the optimal chess moves from nearly limitless options, we train an approach to evolve a simple starting structure into a complex structure that possess the desired properties. Our solution has been demonstrated by applying it to two related design application tasks for short- and long-term energy storage, respectively: (1) the design of solid-state ion conductors and (2) the design of organic redox-active materials. The project has resulted an open-source software library for material design, documented examples of applying the library to both organic and inorganic material optimization, and peer-reviewed publications detailing the data, computational models, and resulting candidate materials.

25 ENERGY STORAGE↗

DOE OSTI2022

Improved Throughput and Analysis of Scratch Test Results via Automation and Machine Learning

A data analysis automation interface that incorporates machine learning (ML) has been developed to improve productivity, efficiency, and consistency in identifying and defining critical load values (or other values associated with optically identifiable characteristics) of a coating when a scratch test is performed. In this specific program, the machine learning component of the program has been trained to identify the Critical Load 2 (L C2 ) value by analyzing images of the scratch tracks created in each test. An optical examination of the scratch by a human operator is currently used to determine where this value occurs. However, the vagueness of the standard has led to varying interpretations and nonuniform usage by different operators at different laboratories where the test is implemented, resulting in multiple definitions of the desired parameter. Using a standard set of training and validation images to create the dataset, the critical load can be identified consistently amongst different laboratories using the automation interface without requiring the training of human operators. When the model was used in conjunction with an instrument manufacturer's scratch test software, the model produced accurate and repeatable results and defined L C2 values in as little as half of the time compared to a human operator. When combined with a program that automates other aspects of the scratch testing process usually conducted by a human operator, scratch testing and analysis can occur with little to no intervention from a human beyond initial setup and frees them to complete other work in the lab.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Earth System Model Improvement Pipeline via Uncertainty Attribution and Active Learning

Primary focal area: 2 (Predictive Modeling via AI): We develop methods to formally quantify uncertainties in Earth System models for the land-atmosphere coupled system. Science Challenge: Earth system models still have significant biases in historical predictions of the intensity and frequency of water cycling extremes (e.g., droughts and flood events), leading to low confidence in future projections. Uncertainties arise from incomplete understanding of land and atmospheric processes, and insufficient observational constraints on model parameters. Many observations, including those from key DOE investments such as ARM and AmeriFlux, are used to evaluate model performance but have not been used to formally quantify model uncertainty because of the expense of running ESM simulations. An efficient pipeline engaging cutting-edge machine learning (ML) and uncertainty quantification (UQ) methods is needed to improve the predictive understanding of water cycle extremes in the Earth system.

54 ENVIRONMENTAL SCIENCES↗