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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Advancing stream temperature prediction with a generalizable large-sample framework across CONUS river reaches

Accurately predicting stream temperature in ungauged basins remains a critical challenge for water resource management, thermoelectric power plant cooling, and ecosystem conservation. Large-sample machine learning models trained on hundreds of well-monitored river basins have shown remarkable performance; however, such models have yet to be developed solely using forcing data that can be readily extracted to simulate stream temperatures anywhere in the contiguous United States (CONUS). In this study, we present a scalable, large-sample deep learning framework using Long Short-Term Memory (LSTM) networks to simulate daily stream temperatures in ungauged basins across the CONUS. The framework leverages both modeled reanalysis of meteorological and streamflow inputs as well as static attributes available for all 2.7 million CONUS river reaches in the National Hydrography Dataset Plus (NHDPlusV2). By generating dynamical inputs from predefined thermally relevant upstream contributing areas, rather than the entire upstream basin, the model also offers improvements in very large basins where full-basin averaging can dilute the most important influences on stream temperature. Evaluated across 300 basins, the model achieves a median Mean Absolute Error (MAE) of 1.1 °C and a Nash-Sutcliffe Efficiency (NSE) of 0.95 on temporally and spatially distinct test folds—comparable to models trained exclusively using meteorological and streamflow observational data. The flexible, high-performing framework generalizes to any unmonitored river reach without significant regulation or unnatural thermal input immediately upstream, substantially expanding predictive capabilities in data-scarce regions.

Hydrology↗
DOE OSTI2020

An encoder–decoder LSTM-based EMPC framework applied to a building HVAC system

Numerous studies have demonstrated the benefit of economic model predictive control (EMPC) applied to building heating, ventilation, and air conditioning (HVAC) systems. However, the construction and training of predictive models for building HVAC systems are widely recognized as a key technological barrier preventing large-scale adoption of EMPC for buildings. In this work, an encoder–decoder long short-term memory-based EMPC framework is developed. The key advantage of the approach is that a model may be automatically generated from a list of inputs and outputs. From the definition of inputs and outputs, the constructed model may be trained and automatically embedded into the EMPC framework for real-time estimation and control. The overall end-to-end EMPC framework from model training to on-line estimation and control are described. To this end, the encoder–decoder model provides a natural framework for state estimation (encoder), which is required to provide an initial condition for the predictive model of EMPC (decoder). Closed-loop simulations using EnergyPlus are performed to demonstrate the approach. The simulated closed-loop system consists of a building zone from a multi-zone building, which is served by an air handling unit-variable air volume HVAC system. For the HVAC example considered, the trained encoder–decoder model can predict the indoor air temperature and HVAC sensible cooling rate of a building zone over a two-day horizon with high accuracy. Overall, we find that considering a time-of-use electric rate structure, the EMPC, which manipulates the zone temperature setpoint, can reduce the HVAC power consumption cost relative to keeping the zone temperature setpoint at its maximum value (i.e., minimum energy approach).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Inductive predictions of hydrologic events using a Long Short-Term Memory network and the Soil and Water Assessment Tool

We present machine learning methods to predict hydrologic features such as streamflow and soil moisture from spatially and temporally varying hydrological and meteorological data. Here, we used a temporal reduction technique to reduce computation and memory requirements and trained a Long Short-Term Memory (LSTM) network to predict soil moisture and streamflow over multiple watersheds. We show LSTM networks can be trained in a fraction of the time required by complex process-based and attention-based models such as Soil and Water Assessment Tool (SWAT) and GeoMAN without sacrificing accuracy. We also demonstrate that outside data - sourced from a watershed other than the target - can be used to train LSTM to comparable or even superior prediction accuracy. The success of LSTM in such spatially-inductive settings shows hydrologic features can be predicted with minimal prior knowledge of the watershed in question. Finally, we make all methodologies of this work publicly available as an end-to-end software pipeline that facilitates rapid prototyping of hydrologic learners.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

PANDEMIC: Occupancy driven predictive ventilation control to minimize energy consumption and infection risk

During the SARS-CoV-2 (COVID-19) pandemic, governments around the world have formulated policies requiring ventilation systems to operate at a higher outdoor fresh air flow rate for a sufficient time, which has led to a sharp increase in building energy consumption. Therefore, it is necessary to identify an energy-efficient ventilation strategy to reduce the risk of infection. In this study, we developed an occupant-number-based model predictive control (OBMPC) algorithm for building ventilation systems. First, we collected the occupancy and Heating, ventilation, and air conditioning system (HVAC) data from March to July 2021. Then, four different models (Auto regression moving average-based multilayer perceptron (ARMA_MLP), Recurrent neural networks (RNN), Long short-term memory networks (LSTM), and Nonhomogeneous Markov with change points detection (NH_Markov)) were used to predict the number of room occupants from 15 min to 24 h ahead with an interval output. We found that each model could predict the number of occupants with 85% accuracy using a one-person offset. Furthermore, the accuracy of 15 min of the ahead prediction could reach 95% with a one-person offset, but none of them could track abrupt changes. The occupancy prediction results were used to calculate the ventilation demand using the Wells-Riley equation, and the upper bound can maintain an infection risk lower than 2% for 93% of the day. This OBMPC model could reduce the coil load by 52.44% and shift the peak load by 3 h up to 5 kW compared with 24 × 7 h full outdoor air (OA) system when people wear masks in the space. The occupancy prediction uncertainty could cause a 9% to 26% difference in demand ventilation, a 0.3°C to 2.4°C difference in zone temperature, a 28.5% to 44.5% difference in outdoor airflow rate, and a 10.7% to 28.2% difference in coil load.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Data-driven recovery of hidden physics in reduced order modeling of fluid flows

In this article, we introduce a modular hybrid analysis and modeling (HAM) approach to account for hidden physics in reduced order modeling (ROM) of parameterized systems relevant to fluid dynamics. The hybrid ROM framework is based on using first principles to model the known physics in conjunction with utilizing the data-driven machine learning tools to model the remaining residual that is hidden in data. This framework employs proper orthogonal decomposition as a compression tool to construct orthonormal bases and Galerkin projection (GP) as a model to build the dynamical core of the system. Our proposed methodology hence compensates structural or epistemic uncertainties in models and utilizes the observed data snapshots to compute true modal coefficients spanned by these bases. The GP model is then corrected at every time step with a data-driven rectification using a long short-term memory (LSTM) neural network architecture to incorporate hidden physics. A Grassmannian manifold approach is also adopted for interpolating basis functions to unseen parametric conditions. The control parameter governing the system's behavior is thus implicitly considered through true modal coefficients as input features to the LSTM network. The effectiveness of the HAM approach is then discussed through illustrative examples that are generated synthetically to take hidden physics into account. Furthermore, our approach thus provides insights addressing a fundamental limitation of the physics-based models when the governing equations are incomplete to represent underlying physical processes.

42 ENGINEERING↗
DOE OSTI2025

Accelerating charge estimation in molecular dynamics simulations using physics-informed neural networks: corrosion applications

Molecular Dynamics (MD) simulations are used to understand the effects of corrosion on metallic materials in salt brine. Reactive force fields in classical MD enable accurate modeling of bond formation and breakage in the aqueous medium and at the metal-electrolyte interface, while also facilitating dynamic partial charge equilibration. However, MD simulations are computationally intensive and unsuitable for modeling the long time scales characteristic of corrosive phenomena. To address this, we develop reduced-order machine learning models that provide accurate and efficient predictions of charge density in corrosive environments. Specifically, we use Long Short-Term Memory (LSTM) networks to forecast charge density evolution based on atomic environments represented by Smooth Overlap of Atomic Positions (SOAP) descriptors. A physics-informed loss function enforces charge neutrality and electronegativity equivalence. The atomic charges predicted by the deep learning model trained on this work were obtained two orders of magnitude faster than those from molecular dynamics (MD) simulations, with an error of less than 3% compared to the MD-obtained charges, even in extrapolative scenarios, while adhering to physical constraints. This demonstrates the excellent accuracy, computational efficiency, and validity of the developed model. Lastly, even though developed for corrosion, these protocols are formulated in a phenomenon-agnostic manner, allowing application to various variable-charge interatomic potentials and related fields.

Atomistic models↗
DOE OSTI2020

A Privacy Preserving Model-Free Optimization and Control Framework for Demand Response from Residential Thermal Loads

We consider the problem of optimizing the cost of procuring electricity for a large collection of homes managed by a load serving entity, by pre-cooling or pre-heating the thermal inertial loads in the homes to avoid procuring power during periods of peak electricity pricing. We would like to accomplish this objective in a completely privacy-preserving and model-free manner, that is, without direct access to the state variables (temperatures or power consumption) or the dynamical models (thermal characteristics) of individual homes, while guaranteeing personal comfort constraints of the consumers. We propose a two-stage optimization and control framework to address this problem. In the first stage, we use a long short-term memory (LSTM) network to predict hourly electricity prices, based on historical pricing data and weather forecasts. Given the hourly price forecast and thermal models of the homes, the problem of designing an optimal power consumption trajectory that minimizes the total electricity procurement cost for the collection of thermal loads can be formulated as a large-scale integer program (with millions of variables) due to the on-off cyclical dynamics of such loads. We provide a simple heuristic relaxation to make this large-scale optimization problem model-free and computationally tractable. In the second stage, we translate the results of this optimization problem into distributed open-loop control laws that can be implemented at individual homes without measuring or estimating their state variables, while simultaneously ensuring consumer comfort constraints. We demonstrate the performance of this approach on a large-scale test case comprising of 500 homes in the Houston area and benchmark its performance against a direct model-based optimization and control solution.

Sivaranjani, S.↗
DOE OSTI2025

Transformers and Long Short-Term Memory Transfer Learning for GenIV Reactor Temperature Time Series Forecasting

Automated monitoring of the coolant temperature can enable autonomous operation of generation IV reactors (GenIV), thus reducing their operating and maintenance costs. Automation can be accomplished with machine learning (ML) models trained on historical sensor data. However, the performance of ML usually depends on the availability of large amount of training data, which is difficult to obtain for GenIV, as this technology is still under development. We propose the use of transfer learning (TL), which involves utilizing knowledge across different domains, to compensate for this lack of training data. TL can be used to create pre-trained ML models with data from small-scale research facilities, which can then be fine-tuned to monitor GenIV reactors. In this work, we develop pre-trained Transformer and long short-term memory (LSTM) networks by training them on temperature measurements from thermal hydraulic flow loops operating with water and Galinstan fluids at room temperature at Argonne National Laboratory. The pre-trained models are then fine-tuned and re-trained with minimal additional data to perform predictions of the time series of high temperature measurements obtained from the Engineering Test Unit (ETU) at Kairos Power. The performance of the LSTM and Transformer networks is investigated by varying the size of the lookback window and forecast horizon. The results of this study show that LSTM networks have lower prediction errors than Transformers, but LSTM errors increase more rapidly with increasing lookback window size and forecast horizon compared to the Transformer errors.

LSTM↗
DOE OSTI2020

Synchrophasor Measurements-based Events Detection Using Deep Learning

Deep learning algorithms have been developed for phasor measurement units (PMUs) analysis aiming at providing grid operators to observe and react to significant real-time changes in the grid associated with multiple factors (e.g., power generation and load variations, different type of faults, and equipment mailfunction), or for offline post-event system diagnostics. In this study, a Long Short-Term Memory (LSTM)-based deep neural network (DNN) is adopted and evaluated to identify the most appropriate model configurations for event detection and longer-term anomalous pattern extraction. The proposed DNN model shows the potential on long-term predictions with the ability to capture nonlinear and nonstationary mixture complex patterns in PMU datasets. Real-world PMU in the WECC system were used for model development and validation.

deep learning↗
DOE OSTI2021

Verification and validation of developed short-term forecasting models

Recent advancements in machine learning (ML) and artificial intelligence (AI) technologies provide an opportunity for leveraging data-driven algorithms to predict future nuclear power plant (NPP) operating conditions by using recorded plant process data. Successfully implementing these models can lead to cost-reducing, conditioned-based predictive maintenance through optimized maintenance schedules and a reduction of unnecessary maintenance activities. This report discusses the verification and validation of short-term forecasting processes (i.e., data cleaning, feature selection, model optimization, and forecasting) developed in previous reports. The verification and validation (V&V) process demonstrates the expected precision and accuracy when the ML model encounters new datasets from different systems. Shapley additive explanations were used as the primary means of feature selection across these different data set. Individual models were trained for each data set, then validated through a cross-validation procedure. In this report, two different ML models were tasked to predict variables from three different plant process data sets with varying prediction horizons. The results indicate that support vector regression (SVR) outperformed long short-term memory (LSTM) neural networks in regard to each data set and each prediction horizon in this study, but further tuning and optimization could improve long short-term memory results. However, each forecasting model showed reduced performance as the prediction horizon was extended from 1 hour to 1 day ahead. Research is ongoing to evaluate the optimal input variable space, which is based on a given set of process parameters, to further improve forecasting accuracy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Comparative Analysis of ANN and LSTM Prediction Accuracy and Cooling Energy Savings through AHU-DAT Control in an Office Building

This paper proposes the optimal algorithm for controlling the HVAC system in the target building. Previous studies have analyzed pre-selected algorithms without considering the unique data characteristics of the target building, such as location, climate conditions, and HVAC system type. To address this, we compare the accuracy of cooling load prediction using ANN and LSTM algorithms, widely used in building energy research, to determine the optimal algorithm for HVAC control in the target building. We develop a simulation model calibrated with actual data to ensure data reliability and compare the energy consumption of the existing HVAC control method and the two algorithms-based methods. Results show that the ANN algorithm, with a CV(RMSE) of 12.7%, has a higher prediction accuracy than the LSTM algorithm, CV(RMSE) of 17.3%, making it a more suitable algorithm for HVAC control. Furthermore, implementing the ANN-based approach results in a 3.2% cooling energy reduction from the optimal control of Air Handling Unit (AHU) Discharge Air Temperature (DAT) compared to the fixed DAT at 12.8 °C in a representative day. This study demonstrates that ML-based HVAC system control can effectively reduce cooling energy consumption in HVAC systems, providing an effective strategy for energy conservation and improved HVAC system efficiency.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

An LSTM Deep Learning Network for ¿Background Radiation Prediction

Determination of appropriate background radiation is important in any measurement application. Environmental radiation monitors and monitors used to assess dose to individuals outside of controlled areas are particularly susceptible to changes in readings due to fluctuations in the environmental conditions. These fluctuations (e.g. radon progeny concentrations) lead to changes in the detector response in the actual radiation environment, and they need to be taken into account when extracting the net operational doses. Work has been ongoing to apply advances in Deep Learning and Artificial Intelligence to account for changes in detector responses based on environmental parameters; in particular, a Long-Short Term Memory (LSTM) Deep Learning architecture has been utilized to incorporate time-series data into a prediction model. In this work, we present the current status of the project to predict radiation measurements based on meteorological conditions and air packet trajectories extracted using the National Oceanic and Atmospheric Administration's (NOAA) Hybrid Single-Particle Lagrangian Integrated Trajectory (HYSPLIT4) model.

Degtiarenko, Pavel↗
DOE OSTI2026

Using Explainable Artificial Intelligence to Predict Perovskite Solar Cell Electrical Metastability from Operando Photoluminescence Images in Accelerated Stress Testing

Metal halide perovskite (MHP) solar cells exhibit a metastable response to bias governed by coupled ionic–electronic processes, complicating the conventional reciprocity relation between luminescence intensity and device open-circuit voltage (V oc ). This limits the use of luminescence as a diagnostic for device screening or accelerated stress testing, motivating new approaches that can interpret photoluminescence (PL) signals under nonequilibrium conditions. From the artificial intelligence perspective, we develop an explainable deep learning framework that integrates convolutional neural networks (CNN), long short-term memory (LSTM) layers, and an attention mechanism to learn spatiotemporal features from operando photoluminescence PL image sequences. The model achieves a mean absolute error of ±0.027 V in predicting open-circuit voltage transients and reduces extreme-tail errors by up to 78% compared to physics-based reciprocity calculations. Gradient-weighted Class Activation Mapping (Grad-CAM) provides interpretability by highlighting physically meaningful regions such as electrode edges and emergent defect features. From the engineering application perspective, this framework enables accurate, contactless prediction of device V oc and identification of degradation-relevant features during accelerated aging of perovskite solar cells. This approach demonstrates how explainable AI can enhance operando diagnostics and reliability analysis in photovoltaic devices under nonequilibrium conditions.

14 SOLAR ENERGY↗
DOE OSTI2020

One-Step Ahead Prediction of Thermal Mixing Tee Sensors with Long Short Term Memory (LSTM) Neural Networks

High-temperature advanced reactors under development, such as sodium fast reactors (SFR) and molten salt cooled reactors (MSCR), are expected to offer lower levelized cost of energy (LCOE) compared to existing light water reactor (LWR’s). In the existing light water reactors (LWR’s), operation and maintenance (O&M) expenses constitute the largest fraction of the total operating cost. Some of the O&M costs are related maintenance of sensors which can fail due to exposure to harsh environment in a reactor. The O&M costs of Advanced Reactor (AR)’s are expected to constitute a significant fraction of the total cost as well, because of high temperature and radiation level in AR are likely to cause material fatigue and premature failure of sensors and components. The O&M costs in AR’s could be reduced through integration of advanced informatics of performance-related sensors into a digital twin designed for reactor monitoring. For example, machine learning (ML) could be employed for real-time validation and correction of performance-related sensors, and reducing the number of performance-related physical sensor units through virtual sensing. As part of the effort, we investigate real-time validation of thermal hydraulic sensors through one-step ahead forecasting of sensor values using long short-term memory (LSTM) recurrent neural networks (RNN). The sensors are installed in a flow loop containing a thermal mixing tee, which is a common experimental model to study thermal fatigue in a thermal hydraulic loop. In addition, nonlinear transients generated in a thermal mixing tee constitute a good challenge data set for training and validation of ML algorithms. Sensors in this study include thermocouples, flow meters, and optical fibers for distributed temperature sensing. In one experiment, measurement data sets were obtained for a loop was filled with water, and in another experiment, measurements were performed on a loop filled with liquid metal Galinstan. We have also conducted preliminary investigation of one-step ahead prediction of fiber optics-based distributed temperature sensing with LSTM networks. In predicting fiber-based temperature measurements, we treated each gauge pitch of the fiber as an independent sensor. Accuracy of one-step ahead forecasting was estimated by calculating root mean square error (RMSE) for the test segment of time series of each sensor. RMSE’s for temperature sensors in water loop were, for the most part, lower than for the same sensors in Galinstan loop. The RMSE’s for flow meters were similar for both loops. The RMSE’s for distributed temperature measured with the fiber optic sensor were similar to those of the point sensors. Results of this study demonstrated the capability of LSTM one-step ahead forecasting with RMSE comparable to uncertainty in sensor measurements.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Long–short-term memory encoder–decoder with regularized hidden dynamics for fault detection in industrial processes

The ability of recurrent neural networks (RNN) to model nonlinear dynamics of high dimensional process data has enabled data-driven RNN-based fault detection algorithms. Previous studies have focused on detecting faults by identifying the discrepancies in data distribution between the faulty and normal data, as reflected in prediction errors generated by RNN models. However, in industrial processes, variations in data distribution can also result from changes in normal control setpoints and compensatory control adjustments in response to disturbances, making it hard to differentiate between normal and faulty conditions. This paper proposes a fault detection method utilizing a long short-term memory (LSTM) encoder–decoder structure with regularized hidden dynamics and reversible instance normalization (RevIN) to compactly represent high-dimensional measurements for effective monitoring. During training, the hidden states of the model are regularized to form a low-dimensional latent space representation of the original multivariate time series data. As a result, the prediction errors of the latent states can be used to monitor the abnormal dynamic variations, while the reconstruction errors of the measured variables are used to monitor the abnormal static variations. Furthermore, the proposed indices can reflect operating conditions, even when the distribution of test data changes, which helps distinguish faults from normal adjustments and disturbances that controllers can settle. Here, data from numerical simulation and the Tennessee Eastman process are used to illustrate the effectiveness of the proposed fault detection method.

42 ENGINEERING↗
NASA NTRSDate not supplied

A Novel Machine Learning Method for Surface PM2.5 Estimations from Geostationary Satellites

Particulate matter (PM) with a diameter of less or equal to 2.5 μm, known as PM , affects human health as it penetrates the respiratory system. The Environmental Protection Agency (EPA) measures the atmospheric concentration of PM using air quality monitors stationed throughout the Continental United States (CONUS). Such measurements are points on a spatial domain and therefore, might not be representative of the air quality at nearby areas considering that the composition of the atmosphere is highly variable from place to place. Satellite based AOD permits a spatially uniform means of estimating PM and new geostationary satellites provide high temporal and spatial resolution estimation of AOD. However, the concentration of PM is non-linearly dependent on other atmospheric parameters that include relative humidity, temperature, and height of the planetary boundary layer. This information may be estimated at similar spatial and temporal resolutions as AOD from numerical modeling such as from the National Oceanic and Atmospheric Administration’s (NOAA) High Resolution Rapid Refresh (HRRR) model which resolves near real-time atmospheric conditions over the CONUS. The estimation of PM concentration is a multi-parametric problem that considers the effect of temporal dependencies among the different parameters. Deep learning approaches are appropriate for such complex estimation problems as they intrinsically capture relations among multiple non-linear parameters. This study compares deep-learning methods to traditional regression analysis to demonstrate the capabilities of these methods in predicting PM2.5 concentrations. Additionally, a novel ensemble learning approach is employed to identify scientific processes that could further improve the estimation of PM concentration. Utilizing Long Short-Term Memory (LSTM) neural networks, which are suitable for multivariate time series estimation problems as they are capable of learning long-term dependencies, individual models are created for each EPA station and trained on the aforementioned dataset collocated over each station. Individual station models are merged if the model's performance is improved by reducing the root mean squared error (RMSE) metric. This ensemble training method ultimately reduces the RMSE value. Evaluation of these results provide insights into physical processes and related observable parameters that may contribute to PM concentrations. Identified parameters evaluated to be statistically different between the merged and unmerged models are expected to improve overall performance. These new parameters are then utilized for reevaluation of the deep learning methods with an extreme gradient boosting model with an RMSE of 5.5 providing the best results.

George Priftis↗
DOE OSTI2022

Integrating Deep Learning and Hydrodynamic Modeling to Improve the Great Lakes Forecast

The Laurentian Great Lakes, one of the world’s largest surface freshwater systems, pose a modeling challenge in seasonal forecast and climate projection. While physics-based hydrodynamic modeling is a fundamental approach, improving the forecast accuracy remains critical. In recent years, machine learning (ML) has quickly emerged in geoscience applications, but its application to the Great Lakes hydrodynamic prediction is still in its early stages. This work is the first one to explore a deep learning approach to predicting spatiotemporal distributions of the lake surface temperature (LST) in the Great Lakes. Our study shows that the Long Short-Term Memory (LSTM) neural network, trained with the limited data from hypothetical monitoring networks, can provide consistent and robust performance. The LSTM prediction captured the LST spatiotemporal variabilities across the five Great Lakes well, suggesting an effective and efficient way for monitoring network design in assisting the ML-based forecast. Furthermore, we employed an explainable artificial intelligence (XAI) technique named SHapley Additive exPlanations (SHAP) to uncover how the features impact the LSTM prediction. Our XAI analysis shows air temperature is the most influential feature for predicting LST in the trained LSTM. The relatively large bias in the LSTM prediction during the spring and fall was associated with substantial heterogeneity of air temperature during the two seasons. In contrast, the physics-based hydrodynamic model performed better in spring and fall yet exhibited relatively large biases during the summer stratification period. Finally, we developed a statistical integration of the hydrodynamic modeling and deep learning results based on the Best Linear Unbiased Estimator (BLUE). The integration further enhanced prediction accuracy, suggesting its potential for next-generation Great Lakes forecast systems.

Xue, Pengfei (ORCID:000000025702421X)↗
DOE OSTI2022

GrainNN: A neighbor-aware long short-term memory network for predicting microstructure evolution during polycrystalline grain formation

High fidelity simulations of grain formation in alloys are an indispensable tool for process-to-mechanical-properties characterization. Such simulations, however, can be computationally expensive as they require fine spatial and temporal discretizations. Their cost becomes an obstacle to parametric studies and ensemble runs and ultimately makes downstream tasks like optimal control and uncertainty quantification challenging. To enable such downstream tasks, we introduce GrainNN, an efficient and accurate reduced-order model for epitaxial grain growth in additive manufacturing conditions. GrainNN is a sequence-to-sequence long-short-term-memory (LSTM) deep neural network that evolves the dynamics of manually crafted features. Its innovations are (1) an attention mechanism with grain-microstructure-specific transformer architecture; and (2) an overlapping combination of several clones of the network to generalize to grain configurations that are different from those used for training. This design enables GrainNN to predict grain formation for unseen physical parameters, grain number, domain size and geometry. Furthermore, GrainNN not only reconstructs the quantities of interest but also can be pointwise accurate. In our numerical experiments, we use a polycrystalline phase field method to both generate the training data and assess GrainNN. For multiparametric, ensemble simulations with many grains, GrainNN can be orders of magnitude faster than phase field simulations, while delivering 5%–15% pointwise error. Additionally, this speedup includes the cost of the phase field simulations for generating training data.

36 MATERIALS SCIENCE↗