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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Event-Based Energy Impact Tracking and Forecasting with Limited Measurements for Rooftop Units

Packaged air conditioning units and heat pumps, also known as rooftop units (RTUs), are responsible for almost 133 billion kWh of electricity usage annually on site for space cooling U.S. commercial buildings. In addition, the use of heat pumps is a trend we expect to accelerate as buildings transition from fossil fuel-based heating to electricity as a key step for decarbonizing the U.S. commercial buildings sector. However, the operation conditions and energy use of RTUs and heat pumps are usually not well monitored as they are not commonly integrated with building automation systems and lack exposed sensing and control points. To fill this gap, this paper proposes a framework for tracking and forecasting energy impacts resulting from degradation of performance and improved performance for unit servicing using limited data. The proposed framework makes use of a constrained dataset, specifically measurements of the outdoor air temperature and the power demand of individual RTUs, to track and forecast changes in energy use associated with changes in performance over various temporal horizons ranging from days to weeks. Following the detection of an RTU fault, performance degradation, or performance improvement, the framework employs a prediction model to assess the cumulative energy impact. We demonstrate the effectiveness of the method with field-collected data for servicing and degradation examples and compare the predicting accuracy of Gradient Boosting Decision Tree (GBDT) Regression models to Support Vector Regression and Linear Regression models. The results show that GBDT achieved the best accuracy for time-series validation datasets for the servicing and degradation cases, and the prediction model was able to track the cumulative energy impacts of events. The proposed framework can inform building owners of the cumulative change in energy usage of RTUs associated with performance degradation, performance improvement, or a fault.

packaged air conditioners, packaged heat pumps, ro↗
DOE OSTI2024

Applying Machine‐Learning Methods to Laser Acceleration of Protons: Lessons Learned From Synthetic Data

ABSTRACT In this study, we consider three different machine‐learning methods—a three‐hidden‐layer neural network, support vector regression, and Gaussian process regression—and compare how well they can learn from a synthetic data set for proton acceleration in the Target Normal Sheath Acceleration regime. The synthetic data set was generated from a previously published theoretical model by Fuchs et al. 2005 that we modified. Once trained, these machine‐learning methods can assist with efforts to maximize the peak proton energy, or with the more general problem of configuring the laser system to produce a proton energy spectrum with desired characteristics. In our study, we focus on both the accuracy of the machine‐learning methods and the performance on one GPU including memory consumption. Although it is arguably the least sophisticated machine‐learning model we considered, support vector regression performed very well in our tests.

Desai, Ronak↗
DOE OSTI2022

Identification of Intraday False Data Injection Attack on DER Dispatch Signals

The urgent need for the decarbonization of power grids has accelerated the integration of renewable energy. Concurrently, increasing distributed energy resources (DER) and advanced metering infrastructure (AMI) have transformed the power grids into a more sophisticated cyber-physical system with numerous communication devices. While these transitions provide economic and environmental value, they also impose increased risk of cyber attacks and operation al challenges. This paper investigates the vulnerabilit y of the power grids with high renewable penetration against an intraday false data injection (FDI) attack on DER dispatch signals and proposes a kernel support vector regression (SVR) based detection model as a countermeasure. The intraday FDI attack scenario and the detection model are demonstrated in a numerical experiment using the HCE 187-bus test system.

Kim, Jip↗
DOE OSTI2024

High-Throughput Screening and Accurate Prediction of Ionic Liquid Viscosities Using Interpretable Machine Learning

Ionic liquids (ILs) are a novel group of green solvents with great promise for various industrial applications, including carbon capture and lignocellulosic biomass deconstruction. However, the use of ILs at the industrial scale remains challenging due to their high viscosities at ambient temperatures. To develop ILs with lower viscosities, a systematic study of their quantitative structure–property relationship (QSPR) is desirable. Here, we developed four machine learning (ML) models to predict viscosity at various temperature and pressure ranges, trained over a wide range of ILs consisting of various cationic and anionic families. ML methods including two-factor polynomial regression (two-factor PR), support vector regression (SVR), feed-forward neural networks (FFNN), and categorical boosting (CATBoost) were developed based on features that have proven useful in previous ML studies: COSMO-RS (conductor-like screening model for real solvents)-derived surface screening charge densities (sigma profiles). FFNN and CATBoost were the most accurate in predicting IL viscosities with lower average absolute relative deviation and higher R2 values on the test set. Tanimoto similarity scores were calculated to characterize the chemical space and structural similarity of the investigated ions. Furthermore, SHapley Additive exPlanation (SHAP) analysis was employed to interpret the ML results. Temperature, the polar area of ILs, and the nonpolar regions of ions are key features that influence the viscosity predictions. Importantly, the IL viscosity prediction here is the most accurate reported to date.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

A Machine Learning based Approach of Estimating Equivalent Circuit Model Parameters at Different SoCs of Li-ion Batteries from Voltage Relaxation

Abstract: In this study, an approach of estimating the equivalent circuit model (ECM) parameters for Li-ion batteries (LIBs) is proposed based on the voltage value at different intervals while relaxing the LIB after discharge. The typical approach for estimating ECM parameters of a LIB is to conduct electrochemical impedance spectroscopy (EIS) measurements at different frequencies and fit them to a predefined circuit model, which requires additional measuring arrangements and specialized devices. The proposed methodology utilizes four different voltages at 0s, 60s, 360s, and 1800s alongside the specific state of charge (SoC) value for a specific constant discharge current value of ~1C until the relaxation stage to train and evaluate three regression-based machine learning models— Support Vector Regression (SVR), Extreme Gradient Boosting (XGBoost), and Gaussian Process Regression (GPR)—for estimating the ECM parameters of the selected model. Bayesian optimization is employed for hyperparameter tuning to achieve optimal performance for all the regressor models, among which, the GPR provided the best performance with the root-mean-squared error (RMSE) of less than 4x10-4 on average for the resistive components and less than 0.27 for capacitive components with excellent R2 scores. The simplicity of the approach enables it to eliminate the need for sophisticated measuring equipment and computation power.

Sagar, Md. Samiul [The University of Alabama (UA)]↗
DOE OSTI2025

Decayheatml

This code is designed to predict and analyze the decay heat generated in molten salt reactors (MSRs) using a hybrid approach that combines machine learning and segmented polynomial fitting. The accurate prediction of decay heat is essential for reactor safety and the optimization of spent fuel storage. The code operates through several key components: 1) Data Architecture: It incorporates a modular data architecture that handles various MSR-specific operational parameters such as power density, humidity content, and air ingress. These parameters are sampled using Sobol sequences to ensure comprehensive coverage of operational uncertainties. 2) Machine Learning Framework: The code employs a diverse set of machine learning models, including polynomial regression, decision trees, random forests, gradient boosting, support vector regression, k-nearest neighbors, multi-layer perceptrons, and symbolic regression. These models are trained to predict decay heat over a wide temporal range, from immediate shutdown up to 10,000 years. 3) Region-Optimized Training: The temporal domain is divided into multiple regions, each modeled separately to capture distinct decay heat characteristics across different time scales. This approach significantly improves the accuracy and interpretability of predictions. 4) Segmented Polynomial Interpretation (SPI): The SPI method translates machine learning predictions into piecewise polynomial equations. These equations are physically interpretable and can be directly integrated into existing engineering workflows and safety analyses. 5) Front-End Interfaces: The code includes both a Jupyter notebook interface for research development and a Streamlit web application for operational deployment. These interfaces allow users to interactively explore decay heat predictions, adjust operational parameters, and visualize results in real-time. 6) Applications: The framework supports various applications, including safety system validation and spent fuel container optimization. It enables real-time evaluation of worst-case decay heat scenarios, informing the design of passive safety systems and optimizing container designs for long-term storage. Overall, this code provides a robust, accurate, and user-friendly tool for predicting decay heat in MSRs, enhancing reactor safety, and optimizing spent fuel management.

Retamales, Mauricio Eduardo Tano [Idaho National L↗
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 OSTI2022

Comparative Study of Wind Energy Potential Estimation Methods for Wind Sites in Togo and Benin (West Sub-Saharan Africa)

The characterization of wind speed distribution and the optimal assessment of wind energy potential are critical factors in selecting a suitable site for wind power plants (WPP). The Weibull distribution law has been used extensively to analyze the wind characteristics of candidate WPP sites, and to estimate the available and deliverable energy. This paper presents a comparative study of five wind energy resource assessment methods as they applied to the context of wind sites in West Sub-Saharan Africa. We investigated three numerical approaches, namely, the adaptive neuro-fuzzy inference system (ANFIS), the multilayer perceptron method (MLP), and support vector regression (SVR), to derive the distribution law of wind speeds and to optimally quantify the corresponding wind energy potential. Next, we compared these three approaches to two well-known Weibull distribution law-based methods: the empirical method of Justus (EMJ) and the maximum likelihood method (MLM). Case study results indicated that the neural network-based methods, ANFIS and MLP, yielded the most accurate distribution fits and wind energy potential estimates, and consequently, are the most recommended methods for the wind sites in Togo and Benin. The orders of magnitude of the root mean squared error (RMSE) in estimating the recoverable energy using ANFIS were, respectively, 10-4 and 10-5 for Lomé and Cotonou, while MLP achieved an RMSE order of magnitude of 10-3 for both sites.

17 WIND ENERGY↗
DOE OSTI2022

Development of Short-Term Forecasting Models Using Plant Asset Data and Feature Selection

Nuclear power plants collect and store large volumes of heterogeneous data from various components and systems. With recent advances in machine learning (ML) techniques, these data can be leveraged to develop diagnostic and short-term forecasting models to better predict future equipment condition. Maintenance operations can then be planned in advance whenever degraded performance is predicted, thus resulting in fewer unplanned outages and the optimization of maintenance activities. This enables lower maintenance costs and improves the overall economics of nuclear power. This paper focuses on developing a short-term forecasting process that leverages a feature selection process to distill large volumes of heterogeneous data and predict specific equipment parameters. A variety of feature selection methods, including Shapley Additive Explanations (SHAP) and variance inflation factor (VIF), were used to select the optimal features as inputs for three ML methods: long short-term memory (LSTM) networks, support vector regression (SVR), and random forest (RF). Each combination of model and input features was used to predict a pump bearing temperature both 1 and 24 hours in advance, based on actual plant system data. The optimal inputs for the LSTM and SVR were selected using the SHAP values, while the optimal input for the RF consisted solely of the response variable itself. Each model produced similar 1-hour-ahead predictions, with root mean square errors (RMSEs) of roughly 0.006. For the 24-hour-ahead predictions, differences could be seen between LSTM, SVR, and RF, as reflected by model performances of 0.036 +- 0.014, 0.0026 +- 0, and 0.063 +- 0.004 RMSE, respectively. As big data and continuous online monitoring become more widely available, the proposed feature selection process can be used for many applications beyond the prediction of process parameters within nuclear infrastructure.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Machine learning-based ethylene concentration estimation, real-time optimization and feedback control of an experimental electrochemical reactor

With the increase in electricity supply from clean energy sources, electrochemical reduction of carbon dioxide (CO 2 ) has received increasing attention as an alternative source of carbon-based fuels. As CO 2 reduction is becoming a stronger alternative for the clean production of chemicals, the need to model, optimize and control the electrochemical reduction of the CO 2 process becomes inevitable. However, on one hand, a first-principles model to represent the electrochemical CO 2 reduction has not been fully developed yet because of the complexity of its reaction mechanism, which makes it challenging to define a precise state-space model for the control system. On the other hand, the unavailability of efficient concentration measurement sensors continues to challenge our ability to develop feedback control systems. Gas chromatography (GC) is the most common equipment for monitoring the gas product composition, but it requires a period of time to analyze the sample, which means that GC can provide only delayed measurements during the operation. Moreover, the electrochemical CO 2 reduction process is catalyzed by a fast-deactivating copper catalyst and undergoes a selectivity shift from the product-of-interest at the later stages of experiments, which can pose a challenge for conventional control methods. To this end, machine learning (ML) techniques provide a potential approach to overcome those difficulties due to their demonstrated ability to capture the dynamic behavior of a chemical process from data. Motivated by the above considerations, we propose a machine learning-based modeling methodology that integrates support vector regression and first-principles modeling to capture the dynamic behavior of an experimental electrochemical reactor; this model, together with limited gas chromatography measurements, is employed to predict the evolution of gas-phase ethylene concentration. The model prediction is directly used in a proportional-integral (PI) controller that manipulates the applied potential to regulate the gas-phase ethylene concentration at energy-optimal set-point values computed by a real-time process optimizer (RTO). Specifically, the RTO calculates the operation set-point by solving an optimization problem to maximize the economic benefit of the reactor. Finally, suitable compensation methods are introduced to further account for the experimental uncertainties and handle catalyst deactivation. The proposed modeling, optimization, and control approaches are the first demonstration of active control for a CO 2 electrolyzer and contribute to the automation and scale-up efforts for electrified manufacturing of fuels and chemicals starting from CO 2 .

42 ENGINEERING↗
DOE OSTI2022

Analytics-at-scale of Sensor Data for Digital Monitoring in Nuclear Plants (3 rd Annual Report)

Nuclear power plants collect and store large volumes of heterogeneous data from various components and systems. With recent advances in machine learning (ML) techniques, these data can be leveraged to develop diagnostic and short-term forecasting models to better predict future equipment condition. Maintenance operations can then be planned in advance whenever degraded performance is predicted, thus resulting in fewer unplanned outages and the optimization of maintenance activities. This enables lower maintenance costs and improves the overall economics of nuclear power. This report primarily focuses on developing a short-term forecasting process that leverages a feature selection process to distill large volumes of heterogeneous data and predict specific equipment parameters. A variety of feature selection methods, including Shapley Additive Explanations (SHAP) and variance inflation factor (VIF), were used to select the optimal features as inputs for three ML methods: long short-term memory (LSTM) networks, support vector regression (SVR), and random forest (RF). Each combination of model and input features was used to predict a pump bearing temperature both 1 and 24 hours in advance, based on actual plant system data. The optimal inputs for the LSTM and SVR were selected using the SHAP values, while the optimal input for the RF consisted solely of the response variable itself. Each model produced similar 1-hour-ahead predictions, with root mean square errors (RMSEs) of roughly 0.006. For the 24-hour-ahead predictions, differences could be seen between LSTM, SVR, and RF, as reflected by model performances of 0.036 ± 0.014, 0.0026 ± 0, and 0.063 ± 0.004 RMSE, respectively. As big data and continuous online monitoring become more widely available, the proposed feature selection process can be used for many applications beyond the prediction of process parameters within nuclear infrastructure. This report summarizes the Fiscal Year 2021 research progress encompassing the (1) data cleaning and feature selection necessary for ML applications; (2) development of short-term forecasting models to predict future plant process parameters for both single and multiple time steps ahead; and (3) validation of the feature selection methods and short-term forecasting models given new data from different systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Online LIBS–ML Framework for Dynamic Characterization of Heterogeneous Waste-Derived Gasification Feedstocks

LIBS−ML framework for real time feedstock characterization during continuous conveyor transport Heterogeneous waste derived feedstocks (e.g., waste coal, biomass and blends) introduce rapid variability in heating value and ash chemistry that affect gasifier operation, yet conventional laboratory characterization techniques are too slow to support proactive control. To address this gap, this study reports on an online, in situ, dynamic characterization framework that couple’s laser-induced breakdown spectroscopy (LIBS) with leakage safe machine learning (ML) regression to deliver real time, decision quality predictions of gasifier relevant properties. A controlled sample matrix spanning two different waste coals, two different biomasses, and engineered blends under two particle size conditions were constructed and benchmarked using standardized laboratory analyses for proximate/ultimate properties and ash composition. LIBS spectra were acquired dynamically as material flowed on a conveyor belt, using high energy 1064 nm laser ablation and shot averaging to improve repeatability and precision. Supervised regression models (multi layer perceptron (MLP) /artificial neural network (ANN), random forest (RF), and support vector regression (SVR)) and an optimized weighted ensemble were trained on emission line feature sets using nested cross validation with Bayesian hyperparameter tuning and validated against an independent hold out set. The proposed LIBS−ML workflow achieves near laboratory predictive fidelity across parametric targets (including higher heating value (HHV), ash content, fixed carbon, sulfur, major ash forming oxides, and initial deformation temperature (IDT)), with the weighted ensemble providing a robust default predictor under dynamic measurement conditions. These results demonstrate a practical pathway for real time feedstock characterization that can enable feedforward adjustments and more resilient gasifier operation for variable quality waste derived fuels.

Biomass↗
DOE OSTI2021

Classification and regression models of audio and vibration signals for machine state monitoring in precision machining systems

Here we present a data-driven method for monitoring machine status in manufacturing processes. Audio and vibration data from precision machining are used for inference in two operating scenarios: (a) variable machine health states (anomaly detection); and (b) settings of machine operation (state estimation). Audio and vibration signals are first processed through Fast Fourier Transform and Principal Component Analysis to extract transformed and informative features. These features are then used in the training of classification and regression models for machine state monitoring. Specifically, three classifiers (K-nearest neighbors, convolutional neural networks and support vector machines) and two regressors (support vector regression and neural network regression) were explored, in terms of their accuracy in machine state prediction. It is shown that the audio and vibration signals are sufficiently rich in information about the machine that 100% state classification accuracy could be accomplished. Data fusion was also explored, showing overall superior accuracy of data-driven regression models.

42 ENGINEERING↗
DOE OSTI2024

Taylor-Expansion-Based Robust Power Flow in Unbalanced Distribution Systems: A Hybrid Data-Aided Method

Traditional power flow methods often adopt certain assumptions designed for passive balanced distribution systems, thus lacking practicality for unbalanced operation. moreover, their computation accuracy and efficiency are heavily subject to unknown errors and bad data in measurements or prediction data of distributed energy resources (ders). to address these issues, this paper proposes a hybrid data-aided robust power flow algorithm in unbalanced distribution systems, which combines taylor series expansion knowledge with a data-driven regression technique. the proposed method initiates a linearization power flow model to derive an explicitly analytical solution by modified taylor expansion. to mitigate the approximation loss that surges due to the der integration and bad data, we further develop a data-aided robust support vector regression approach to estimate the errors efficiently. comparative analysis in the 13-bus and 123-bus ieee unbalanced feeders shows that the proposed hybrid algorithm achieves superior computational efficiency, with guaranteed accuracy and robustness against outliers.

data-driven↗
NASA NTRS2016

Taxi-Out Time Prediction for Departures at Charlotte Airport Using Machine Learning Techniques

Predicting the taxi-out times of departures accurately is important for improving airport efficiency and takeoff time predictability. In this paper, we attempt to apply machine learning techniques to actual traffic data at Charlotte Douglas International Airport for taxi-out time prediction. To find the key factors affecting aircraft taxi times, surface surveillance data is first analyzed. From this data analysis, several variables, including terminal concourse, spot, runway, departure fix and weight class, are selected for taxi time prediction. Then, various machine learning methods such as linear regression, support vector machines, k-nearest neighbors, random forest, and neural networks model are applied to actual flight data. Different traffic flow and weather conditions at Charlotte airport are also taken into account for more accurate prediction. The taxi-out time prediction results show that linear regression and random forest techniques can provide the most accurate prediction in terms of root-mean-square errors. We also discuss the operational complexity and uncertainties that make it difficult to predict the taxi times accurately.

Safe and efficient surface operations↗
DOE OSTI2026

Evapotranspiration partitioning estimates from 8 methods from 47 NEON sites, 2019-2021

This dataset provides daily estimates of evapotranspiration (ET) and the transpiration-to-evapotranspiration ratio (T/ET) across 47 terrestrial National Ecological Observatory Network (NEON) sites spanning diverse environmental and biome conditions in the United States across three years of data (2019-2021). Daily ET is reported in both energy units (MJ m⁻² day⁻¹) and equivalent water depth (mm day⁻¹), assuming a constant latent heat of vaporization of 2.45 MJ/kg. The primary method uses a hybrid recurrent neural network–Penman–Monteith framework (RNN-PM), which integrates physically based surface energy balance constraints with data-driven learning to partition ET into transpiration and evaporation components. Model inputs include in situ meteorological observations (air temperature, vapor pressure deficit, wind speed, and radiation) combined with satellite-derived land surface temperature, leaf area index, and soil moisture. For benchmarking and uncertainty assessment, T/ET estimates from seven additional models are included: Priestley-Taylor Jet Propulsion Laboratory (PT-JPL), Penman-Monteith (P-M), Two-Source Energy Balance (TSEB), Support Vector Regression (SVR), and Categorical Boosting (CatBoost), among others—spanning empirical, machine-learning, and process-based approaches (see methods section or linked publication for detailed descriptions). Data Package Contents: The dataset a csv files containing daily ET and T/ET estimates for each site and model, along with associated metadata files these variables. Data can be accessed using common spreadsheet software (e.g., Microsoft Excel, LibreOffice) or programming environments such as R or Python. Together, these data support cross-site comparisons of ecosystem water use, evaluation of ET partitioning methods, and development of improved land–atmosphere exchange models.

EARTH SCIENCE > ATMOSPHERE↗
DOE OSTI2022

In Silico Prediction of the Toxicity of Nitroaromatic Compounds: Application of Ensemble Learning QSAR Approach

In this work, a dataset of more than 200 nitroaromatic compounds is used to develop Quantitative Structure–Activity Relationship (QSAR) models for the estimation of in vivo toxicity based on 50% lethal dose to rats (LD 50 ). An initial set of 4885 molecular descriptors was generated and applied to build Support Vector Regression (SVR) models. The best two SVR models, SVR_A and SVR_B, were selected to build an Ensemble Model by means of Multiple Linear Regression (MLR). The obtained Ensemble Model showed improved performance over the base SVR models in the training set (R 2 = 0.88), validation set (R 2 = 0.95), and true external test set (R 2 = 0.92). The models were also internally validated by 5-fold cross-validation and Y-scrambling experiments, showing that the models have high levels of goodness-of-fit, robustness and predictivity. The contribution of descriptors to the toxicity in the models was assessed using the Accumulated Local Effect (ALE) technique. The proposed approach provides an important tool to assess toxicity of nitroaromatic compounds, based on the ensemble QSAR model and the structural relationship to toxicity by analyzed contribution of the involved descriptors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Machine learning assisted phase and size-controlled synthesis of iron oxide particles

Synthesis of iron oxides with specific phases and particle sizes is a crucial challenge in various fields, including materials science, energy storage, biomedical applications, environmental science, and earth science. However, despite significant advances in this area, much of the current palette of particle outcomes has been based on time-consuming trial-and-error exploration of synthesis conditions. The present study was designed to explore a very different approach to 1) predict the outcome of synthesis from specified reaction parameters based on using machine learning (ML) techniques, and 2) correlate sets of parameters to obtain products with desired outcomes by a newly designed recommendation algorithm. To achieve this, four ML algorithms were tested, namely random forest, logistic regression, support vector machine, and k-nearest neighbor. Among the models, random forest outperformed the others, attaining 96% and 81% accuracy when predicting the phase and size of iron oxide particles in the test dataset. Surprisingly, the permutation feature importance analysis revealed that volume, which may strongly relate to pressure, was one of the important features, along with precursor concentration, pH, temperature, and time, influencing the phase and size of iron oxide particles during synthesis. To verify the robustness of the random forest models, prediction and experimental results were compared based on 24 randomly generated methods in additive and non-additive systems not included in the datasets. The predictions of product phase and particle size from the models agreed well with the experimental results. Furthermore, a searching and ranking algorithm was developed to recommend potential synthesis parameters for obtaining iron oxide products with the desired phase and particle size from previous studies in the dataset. Furthermore, this study lays the foundation for a closed-loop approach in materials synthesis and preparation, beginning with suggesting potential reaction parameters from the dataset and predicting potential outcomes, followed by conducting experiments and analyses, and ultimately enriching the dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗