Hybrid Algorithm of Bayesian Optimization and Evolutionary Algorithm in Crystal Structure Prediction

We propose a highly efficient searching algorithm in crystal structure prediction. The searching algorithm is a hybrid of the evolutionary algorithm and Bayesian optimization. The evolutionary algorithm is widely used in crystal structure prediction, and the Bayesian optimization is one of the selection-type algorithms we have developed. We have performed simulations of crystal structure prediction to compare the success rates of the random search, evolutionary algorithm, Bayesian optimization, and hybrid algorithm for up to ternary systems such as Si, Y2Co17, Al2O3, and CuGaS2, using the CrySPY code. These results demonstrate that the evolutionary algorithm can generate structures more efficiently than random structure generation, and the Bayesian optimization can efficiently select potential candidates from a large number of structures. Moreover, the hybrid algorithm, which has the advantages of both, is proved to be the most efficient searching algorithm among them.

In response to the low accuracy exhibited by the Storm Water Management Model (SWMM), we propose an enhanced Differential Evolution and Bayesian Optimization Algorithm (DE-BOA) . This algorithm integrates the global search capability of the differential evolution algorithm with the local search capability of the Bayesian optimization algorithm, which enables a more comprehensive exploration of the vector solution space. A comparative analysis of various types of rainfall events is conducted. For model calibration and validation, a drainage subzone in Jinshazhou, Guangzhou City, is selected as the research subject. In total, 20 specific rainfall events are selected, and the DE-BOA algorithm outperforms the manual calibration, differential evolution algorithm, and Bayesian optimization algorithm regarding model calibration accuracy. Furthermore, the DE-BOA algorithm exhibits robust adaptability to rainfall events characterized by multiple peaks and higher precipitation levels, with Nash–Sutcliffe Efficiency coefficient values surpassing 0.90. This study’s findings could hold significant reference value for dynamically updating model parameters, thereby enhancing the model simulation performance and improving the accuracy of the urban intelligent water management platform.

To address the problems of local optima and insufficient convergence accuracy in parameter identification of primary frequency regulation (PFR) for steam turbines, this paper proposed a hybrid identification method that integrated an Improved Bayesian Optimization (IBO) algorithm and an Improved Whale Optimization Algorithm (IWOA). By initializing the Bayesian parameter population using Tent chaotic mapping and the reverse learning strategy, employing a radial basis kernel function hyperparameter training mechanism based on the Adam optimizer and optimizing the Expected Improvement (EI) function using the Limited-memory Broyden–Fletcher– Goldfarb–Shanno with Bounds (L-BFGS-B) method, IBO was proposed to obtain the optimal candidate set with the smallest objective function value. By introducing a nonlinear convergence factor and the adaptive Levy flight perturbation strategy, IWOA was proposed to obtain locally optimized optimal solutions. By using the reverse-guided optimization mechanism and employing a fitness-oriented selection strategy, the optimal solution was chosen to complete the closed-loop process of reverse learning feedback. Nine standard test functions and the Proportional Integral Derivative (PID) parameter identification of the electro-hydraulic servo system in a 330 MW steam turbine were presented as examples. Compared with Particle Swarm Optimization (PSO), Whale Optimization Algorithm (WOA), Bayesian Optimization (BO) and Particle Swarm Optimization-Grey Wolf Optimizer (PSO-GWO), the Improved Bayesian Optimization-Whale Optimization Algorithm (IBO-WOA) proposed in this paper has been validated to effectively avoid the problem of getting stuck in local optima during complex optimization and has high parameter recognition accuracy. Meanwhile, an Out-Of-Distribution (OOD) Test based on noise injection had demonstrated that IBO-WOA had good robustness. The time constant identification of the steam turbine were carried out using IBO-WOA under two experimental conditions, and the identification results were input into the PFR model. The simulated power curve can track the experimental measured curve well, proving that the parameter identification results obtained by IBO-WOA have high accuracy and can be used for the modeling and response characteristic analysis of the steam turbine PFR.

A two-stage online remaining useful life prediction framework for supercapacitors based on the fusion of deep learning network and state estimation algorithm

Key-frame extraction is a key technique of video retrieval. In view of the low accuracy of currently traditional key-frame extraction algorithm, and low recall level and accuracy of video retrieval, a kind of model of network video retrieval of dynamic Bayesian network optimization for the mobile terminal was put forward. First of all, the study of dynamic Bayesian network optimization algorithm was conducted, and by using a Bayesian algorithm, the real data were used as the characteristic of the center of clustering, then the condensed coarsening and the condensed refining that are two important processes for network video retrieval model algorithm were improved, used to replace the top core set obtained in the original coarsening process, thereby designing a kind of new dynamic Bayesian network optimization algorithm, so as to realize the rapid and accurate positioning of the top core set, which can decrease the number of condensed layer and simplify the computational complexity of the algorithm. Then, the improved network video retrieval model algorithm was applied to the key-frame extraction of the video. The experimental results show that the proposed algorithm can more effectively extract key frames of video compared with the original algorithm.

Load forecasting impacts directly financial returns and information in electrical systems planning. A promising approach to load forecasting is the Echo State Network (ESN), a recurrent neural network for the processing of temporal dependencies. The low computational cost and powerful performance of ESN make it widely used in a range of applications including forecasting tasks and nonlinear modeling. This paper presents a Bayesian optimization algorithm (BOA) of ESN hyperparameters in load forecasting with its main contributions including helping the selection of optimization algorithms for tuning ESN to solve real-world forecasting problems, as well as the evaluation of the performance of Bayesian optimization with different acquisition function settings. For this purpose, the ESN hyperparameters were set as variables to be optimized. Then, the adopted BOA employs a probabilist model using Gaussian process to find the best set of ESN hyperparameters using three different options of acquisition function and a surrogate utility function. Finally, the optimized hyperparameters are used by the ESN for predictions. Two datasets have been used to test the effectiveness of the proposed forecasting ESN model using BOA approaches, one from Poland and another from Brazil. The results of optimization statistics, convergence curves, execution time profile, and the hyperparameters’ best solution frequencies indicate that each problem requires a different setting for the BOA. Simulation results are promising in terms of short-term load forecasting quality and low error predictions may be achieved, given the correct options settings are used. Furthermore, since there is not an optimal global optimization solution known for real-world problems, correlations among certain values of hyperparameters are useful to guide the selection of such a solution.

Revolutionizing biochar synthesis for enhanced heavy metal adsorption: Harnessing machine learning and Bayesian optimization

Electrochemical machining is a promising non-traditional manufacturing process to make high-quality parts. The benefits of minimal thermally and mechanically induced stresses, free of burr, and a low surface roughness are appealing for industry and research institutes. However, the combined chemical reaction, electric field, fluid mechanics, and material properties involve a significant number of independent parameters which are difficult to analyze in order to draw comprehensive conclusions. To our current knowledge, process responses such as the material removal rate, optimal feed rate, and cutting profile cannot be represented accurately by analytical solutions. In recent years, deep learning has had tremendous success in analyzing sophisticated systems. The improved computation efficiency and reduced size of the training dataset required for deep learning have enabled various prediction models in the manufacturing industry. In this paper, a new approach is developed using the deep convolutional network with the Bayesian optimization algorithm to predict the diameters of the drilled hole from an electrochemical machining process. The Keras application programming interface (API) was used to build the deep convolutional network; the feed rate, pulse-on time, and voltage were used as input parameters to provide a fair comparison with a neural network from previous research. Random dropout layers were added to prevent overfitting of the network. Instead of tuning the network parameter by trial and error, the Bayesian parameter optimization algorithm was implemented to find the optimal set of parameters of the deep convolutional network that yields the minimum mean square error. The proposed algorithm was compared with a previously developed neural network with partially embedded physical knowledge. Improved training speed and accuracy were observed in comparison with the traditional neural network. The prediction model using the proposed deep learning algorithm demonstrated better prediction accuracy and provided a more systematic way to select the hyperparameter for the deep convolutional network.

The evolutions computation is the best proceeding algorithm for all kinds of optimization problem in the world. Bayesian optimization algorithm (BOA) is one kind of the evolution algorithm which is advantage on others for high order, hierarchical and correlative on anther optimization problem. For improving the ability of the BOA, the decision graph was introduced to enhance the represent and learn of Bayesian network and compress the parameter saving. The optimization mechanism and the algorithm model were studied in detail. The evaluation indexes and test function were also built for validating the merits. The performance and efficiency of DBOA were analyzed with compare with BOA, basic genetic algorithm and binary particle swarm optimization. The test results showed that DBOA was effective for hierarchical decomposable function.

An error-corrected deep Autoformer model via Bayesian optimization algorithm and secondary decomposition for photovoltaic power prediction

HTS–SLIM design based on Bayesian multi–level, multi–objective optimization and Gaussian process models

With accelerating climate change and urbanization, regional carbon balance faces increasing uncertainty. Terrestrial carbon sinks play a crucial role in advancing China’s sustainable development under the dual-carbon strategy. This study quantitatively modeled China’s terrestrial carbon sink capacity and analyzed the multidimensional relationships between impact factors and carbon sinks. After preprocessing multi-source raster data, we introduced kernel normalized the difference vegetation index (kNDVI) to the Carnegie–Ames–Stanford approach (CASA) model, together with a heterotrophic respiration (Rh) empirical equation, to simulate pixel-level net ecosystem productivity (NEP) across China. A light gradient-boosting machine (LightGBM) model, optimized via Bayesian algorithms, was trained to regress NEP drivers, categorized into atmospheric components (O3, NO2, and SO2) and subsurface properties (a digital elevation model (DEM), enhanced vegetation index (EVI), soil moisture (SM)), and human activities (land use/cover change (LUCC), POP, gross domestic product (GDP)). Shapley Additive Explanation (SHAP) values were used for model interpretation. The results reveal significant spatial heterogeneity in NEP across geographic and climatic contexts. The pixel-level mean and total NEP in China were 268.588 gC/m2/yr and 2.541 PgC/yr, respectively. The north tropical zone (NRZ) exhibited the highest average NEP (828.631 gC/m2/yr), while the middle subtropical zone (MSZ) and south subtropical zone (SSZ) demonstrated the most stable NEP distributions. LightGBM achieved high simulation accuracy, further enhanced by Bayesian optimization. SHAP analysis identified EVI as the most influential factor, followed by SM, NO2, DEM, and POP. Additionally, LightGBM effectively captured nonlinear relationships and variable interactions.

In this study, an efficient optimization framework was developed to determine the parameters of through‐silicon vias and the layout of heat sources in three‐dimensional integrated circuits (3D ICs), employing an artificial neural network (ANN) reduced‐order model in conjunction with a Bayesian optimization (BO) algorithm. The proposed method effectively predicts the temperature distribution in 3D ICs and refines their thermal parameters, offering solutions to thermal management challenges. Latin hypercube sampling was utilized for data sampling, enhancing the previously established rapid thermal analysis method through parameterization of heat source locations. The temperature distribution data for varying hotspot locations in 3D ICs were fitted using an appropriately defined objective function, leading to the development of a reduced‐order ANN model that accelerates temperature prediction. The computational results demonstrate that the neural network model exhibits a deviation in predicted values of less than 2%, and the coefficient of determination R2 approximately 0.93, underscoring high predictive accuracy. Additionally, the optimization outcomes and the efficiency of the selected BO algorithm were thoroughly evaluated. Notably, the BO algorithm achieved the global optimum in just 4.07 s across 250 iterations, demonstrating an effective power distribution strategy for the 3D ICs model.

Bayesian optimization (BO) is a versatile and robust global optimization method under uncertainty. However, most of the BO algorithms were developed for problems with only continuous variables. For practical engineering optimization, discrete variables are also prevalent. BO methods based on Gaussian process (GP) surrogates also suffers from the curse-of-dimensionality problem. To address these challenges, in this paper, a Bayesian discrete optimization algorithm is introduced to solve permutation-based combinatorial problems. A new kernel function is developed based on position distances for permutation. To improve the efficiency and scalability of the algorithm, a sparse GP model based on inducing points is further developed, where the simulated annealing algorithm is applied to select inducing points. The new algorithm is demonstrated and tested with the production scheduling problem for additive manufacturing. Experimental results show that the proposed algorithm can find a better solution with limited evaluations than state-of-the-art algorithms.

Lithology identification during drilling plays a vital role in geological and geotechnical exploration, as it facilitates the early detection of formation-related hazards and supports the development of optimized mining strategies. Traditional lithology identification research involves problems such as fuzzy indicator characteristics and unbalanced sample quantities, which affect the accuracy and interpretability of model identification. In order to solve these problems, the Shanxi Guoqiang Coal Mine was taken as the research object, and a combined machine learning model was used to conduct a study on lithology identification during drilling. First, the least absolute shrinkage and selection operator (LASSO) algorithm was used to screen the independent variables and retain the parameters that contributed the most to lithology identification. Then, the synthetic minority oversampling technique (SMOTE) algorithm was used to expand the data samples, increase the amounts of minority sample data, and keep the ratios of various lithology data at 1:1. Then, the Bayesian optimization (BO) algorithm was used to optimize the penalty factor C and kernel function hyperparameter γ—two important parameters of the support vector machine (SVM) model—and the BO-SVM lithology identification model was established. Finally, the data samples were processed, and the results were compared with those of single models and unbalanced sample processing to evaluate their effect. The results showed the following: during the drilling process, the four indicators of drilling speed, mud pressure, slurry flow rate, and torque are strongly correlated with the lithology and can be used for lithology identification and classification research. After the data set was oversampled using the SMOTE algorithm, each model had better robustness and generalization ability; the classification result evaluation indicators were also greatly improved, especially for the random forest model, which had a poor original evaluation effect. The BO algorithm was used to optimize the parameters of the SVM model and establish a combined model that correctly identified 95 groups of data out of 96 groups of test samples with an identification accuracy rate of 99%, which was better than that of the traditional machine learning model. The evaluation results were compared with measured data, which confirmed the reliability of the combined model classification method and its potential to be extended to lithology identification and classification work.