Micropillar compression using discrete dislocation dynamics and machine learning

Discrete dislocation dynamics(DDD)simulations reveal the evolution of dislocation structures and the interaction of dislocations.This study investigated the compression behavior of single-crystal copper micropillars using fewshot machine learning with data provided by DDD simulations.Two types of features are considered:external features comprising specimen size and loading orientation and internal features involving dislocation source length,Schmid factor,the orientation of the most easily activated dislocations and their distance from the free boundary.The yielding stress and stress-strain curves of single-crystal copper micropillar are predicted well by incorporating both external and internal features of the sample as separate or combined inputs.It is found that the machine learning accuracy predictions for single-crystal micropillar compression can be improved by incorporating easily activated dislocation features with external features.However,the effect of easily activated dislocation on yielding is less important compared to the effects of specimen size and Schmid factor which includes information of orientation but becomes more evident in small-sized micropillars.Overall,incorporating internal features,especially the information of most easily activated dislocations,improves predictive capabilities across diverse sample sizes and orientations.

A new approach for epileptic seizure detection: sample entropy based feature extraction and extreme learning machine

The electroencephalogram (EEG) signal plays a key role in the diagnosis of epilepsy. Substantial data is generated by the EEG recordings of ambulatory recording systems, and detection of epileptic activity requires a time-consuming analysis of the complete length of the EEG time series data by a neurology expert. A variety of automatic epilepsy detection systems have been developed during the last ten years. In this paper, we investigate the potential of a recently-proposed statistical measure parameter regarded as Sample Entropy (SampEn), as a method of feature extraction to the task of classifying three different kinds of EEG signals (normal, interictal and ictal) and detecting epileptic seizures. It is known that the value of the SampEn falls suddenly during an epileptic seizure and this fact is utilized in the proposed diagnosis system. Two different kinds of classification models, back-propagation neural network (BPNN) and the recently-developed extreme learning machine (ELM) are tested in this study. Results show that the proposed automatic epilepsy detection system which uses sample entropy (SampEn) as the only input feature, together with extreme learning machine (ELM) classification model, not only achieves high classification accuracy (95.67%) but also very fast speed.

High-throughput simulation combined machine learning search for optimum elemental composition in medium entropy alloy

In medium/high entropy alloys, their mechanical properties are strongly dependent on the chemicalelemental composition. Thus, searching for optimum elemental composition remains a critical issue to maximize the mechanical performance. However, this issue solved by traditional optimization process via "trial and error" or experiences of domain experts is extremely difficult. Here we propose an approach based on high-throughput simulation combined machine learning to obtain medium entropy alloys with high strength and low cost. This method not only obtains a large amount of data quickly and accurately,but also helps us to determine the relationship between the composition and mechanical properties.The results reveal a vital importance of high-throughput simulation combined machine learning to find best mechanical properties in a wide range of elemental compositions for development of alloys with expected performance.

Overview:recent studies of machine learning in phase prediction of high entropy alloys

High entropy alloys(HEAs),especially refractory HEAs,have become a subject of interest in the past years due to their exceptional properties in terms of high-temperature strength,corrosion resistance,radiation tolerance,etc.under extreme environments.While the phase formation of these alloys significantly affects their properties.If the phase of HEAs can be forecasted before the experiments,the material design process can be greatly accelerated.The phase formation study of HEAs mainly relied on trial-and-error experiments and multi-scale computational simulations such as calculation of phase diagrams(CALPHAD) and density functional theory(DFT).However,those methods require massive time,man-power,and resources.As a highly efficient tool,machine learning(ML) method has been developed and applied to predict the phase formation of HEAs very recently.This review provided a comprehensive overview and analysis of the most recent research work in this area.First,we introduce ML methodologies applied in HEAs’ phase prediction in terms of principles,database,algorithm,and validation.We then summarize recent applications of the ML method in the phase prediction of HEAs.In the end,we propose possible solutions to the current problems and future research pathways for various challenges in the phase prediction of HEAs using ML.

The intrinsic strength prediction by machine learning for refractory high entropy alloys

Herein,we trained machine learning(ML)model to quickly and accurately conduct the strength prediction of refractory high entropy alloys(RHEAs)matrix.Gradient Boosting(GB)regression model shows an outstanding performance against other ML models.In addition,the heat of fusion and atomic size difference is shown to be paramount to the strength of the high entropy alloys(HEAs)matrix.In addition,we discussed the contribution of each feature to the solid solution strengthening(SSS)of HE As.The excellent predictive accuracy shows that the GB model can be efficient and reliable for the design of RHEAs with desired strength.

Hybrid Machine Learning Model for Face Recognition Using SVM

Face recognition systems have enhanced human-computer interactions in the last ten years.However,the literature reveals that current techniques used for identifying or verifying faces are not immune to limitations.Principal Component Analysis-Support Vector Machine(PCA-SVM)and Principal Component Analysis-Artificial Neural Network(PCA-ANN)are among the relatively recent and powerful face analysis techniques.Compared to PCA-ANN,PCA-SVM has demonstrated generalization capabilities in many tasks,including the ability to recognize objects with small or large data samples.Apart from requiring a minimal number of parameters in face detection,PCA-SVM minimizes generalization errors and avoids overfitting problems better than PCA-ANN.PCA-SVM,however,is ineffective and inefficient in detecting human faces in cases in which there is poor lighting,long hair,or items covering the subject’s face.This study proposes a novel PCASVM-based model to overcome the recognition problem of PCA-ANN and enhance face detection.The experimental results indicate that the proposed model provides a better face recognition outcome than PCA-SVM.

Constitutive modelling of idealised granular materials using machine learning method

Predicting the constitutive response of granular soils is a fundamental goal in geomechanics.This paper presents a machine learning(ML)framework for the prediction of the stress-strain behaviour and shearinduced contact fabric evolution of an idealised granular material subject to triaxial shearing.The MLbased framework is comprised of a set of mini-triaxial tests which provide a benchmark for the setup and validation of the discrete element method(DEM)model of the granular materials,a parametric DEM simulation programme of virtual triaxial tests which provides datasets of micro-and macro-mechanical information,as well as a multi-layer perceptron(MLP)neural network which is trained and tested using the DEM-based datasets.The ML model only requires the initial void ratio of the granular sample as the input for predicting its constitutive response.The excellent agreement between the ML model prediction and experimental test and DEM simulation results indicates that the MLebased modelling approach is capable of capturing accurately the effects of initial void ratio on the constitutive behaviour of idealised granular materials,bypassing the need to incorporate the complex micromechanics underlying the macroscopic mechanical behaviour of granular materials.Lastly,a detailed comparison between the used MLP model and long short-term memory(LSTM)model was made from the perspective of technical algorithm,prediction accuracy,and computational efficiency.

Predicting entropy and heat capacity of hydrocarbons using machine learning

Chemical substances are essential in all aspects of human life,and understanding their properties is essential for developing chemical systems.The properties of chemical species can be accurately obtained by experiments or ab initio computational calculations;however,these are time-consuming and costly.In this work,machine learning models(ML)for estimating entropy,S,and constant pressure heat capacity,Cp,at 298.15 K,are developed for alkanes,alkenes,and alkynes.The training data for entropy and heat capacity are collected from the literature.Molecular descriptors generated using alvaDesc software are used as input features for the ML models.Support vector regression(SVR),v-support vector regression(v-SVR),and random forest regression(RFR)algorithms were trained with K-fold cross-validation on two levels.The first level assessed the models’performance,and the second level generated the final models.Between the three ML models chosen,SVR shows better performance on the test dataset.The SVR model was then compared against traditional Benson’s group additivity to illustrate the advantages of using the ML model.Finally,a sensitivity analysis is performed to find the most critical descriptors in the property estimations.

A Message Entropy Method of Learning from Examples

Extension matrix（EM）and ID3 are two main algorithms with wide applicationin the field of machine learning,but analysis shows EM may Cause false diagnosis and ID3may cause fail diagnosis.This paper presents a new combination of these two methods toachieve a new method called entropy extension matrix（EEM）and a new concept ofgeneralization association ability（GAA）.Results show that this algorithm has propertiesbetter than those of EM and ID3.

A novel index to evaluate discretization methods: A case study of flood susceptibility assessment based on random forest

The selection of a suitable discretization method(DM) to discretize spatially continuous variables(SCVs)is critical in ML-based natural hazard susceptibility assessment. However, few studies start to consider the influence due to the selected DMs and how to efficiently select a suitable DM for each SCV. These issues were well addressed in this study. The information loss rate(ILR), an index based on the information entropy, seems can be used to select optimal DM for each SCV. However, the ILR fails to show the actual influence of discretization because such index only considers the total amount of information of the discretized variables departing from the original SCV. Facing this issue, we propose an index, information change rate(ICR), that focuses on the changed amount of information due to the discretization based on each cell, enabling the identification of the optimal DM. We develop a case study with Random Forest(training/testing ratio of 7 : 3) to assess flood susceptibility in Wanan County, China.The area under the curve-based and susceptibility maps-based approaches were presented to compare the ILR and ICR. The results show the ICR-based optimal DMs are more rational than the ILR-based ones in both cases. Moreover, we observed the ILR values are unnaturally small(<1%), whereas the ICR values are obviously more in line with general recognition(usually 10%–30%). The above results all demonstrate the superiority of the ICR. We consider this study fills up the existing research gaps, improving the MLbased natural hazard susceptibility assessments.

Enhancing Feature Discretization in Alarm and Fire Detection Systems Using Probabilistic Inference Models

Sensors for fire alarms require a high level of predictive variables to ensure accurate detection, injury prevention, and loss prevention. Bayesian networks can aid in enhancing early fire detection capabilities and reducing the frequency of erroneous fire alerts, thereby enhancing the effectiveness of numerous safety monitoring systems. This research explores the development of optimized probabilistic graphic models for the discretization thresholds of alarm system predictor variables. The study presents a statistical model framework that increases the efficacy of fire detection by predicting the discretization thresholds of alarm system predictor variable fluctuations used to detect the onset of fire. The work applies the Bayesian networks and probabilistic visual models to reveal the specific characteristics required to cope with fire detection strategies and patterns. The adopted methodology utilizes a combination of prior knowledge and statistical data to draw conclusions from observations. Utilizing domain knowledge to compute conditional dependencies between network variables enabled predictions to be made through the application of specialized analytical and simulation techniques.

Predicting single-phase solid solutions in as-sputtered high entropy alloys:High-throughput screening with machine-learning model

Searching for single-phase solid solutions(SPSSs)in high-entropy alloys(HEAs)is a prerequisite for the intentional design and manipulation of microstructures of alloys in vast composition space.However,to date,reported SPSS HEAs are still rare due to the lack of reliable guiding principles for the synthesis of new SPSS HEAs.Here,we demonstrate an ensemble machine-learning method capable of discovering SPSS HEAs by directly predicting quinary phase diagrams based only on atomic composition.A total of 2198 experimental structure data are extracted from as-sputtered quinary HEAs in the literature and used to train a random forest classifier(termed AS-RF)utilizing bagging,achieving a prediction accuracy of 94.6%compared with experimental results.The AS-RF model is then utilized to predict 224 quinary phase diagrams including∼32,000 SPSS HEAs in Cr-Co-Fe-Ni-Mn-Cu-Al composition space.The extrapolation capability of the AS-RF model is then validated by performing first-principle calculations using density functional theory as a benchmark for the predicted phase transition of newly predicted HEAs.Finally,interpretation of the AS-RF model weighting of the input parameters also sheds light on the driving forces behind HEA formation in sputtered systems with the main contributors being:valance electron concentration,work function,atomic radius difference and elementary symmetries.

The Computational Theory of Intelligence: Information Entropy

This paper presents an information theoretic approach to the concept of intelligence in the computational sense. We introduce a probabilistic framework from which computation alintelligence is shown to be an entropy minimizing process at the local level. Using this new scheme, we develop a simple data driven clustering example and discuss its applications.

Gas–solid reactor optimization based on EMMS-DPM simulation and machine learning

Design,scaling-up,and optimization of industrial reactors mainly depend on step-by-step experiments and engineering experience,which is usually time-consuming,high cost,and high risk.Although numerical simulation can reproduce high resolution details of hydrodynamics,thermal transfer,and reaction process in reactors,it is still challenging for industrial reactors due to huge computational cost.In this study,by combining the numerical simulation and artificial intelligence(AI)technology of machine learning(ML),a method is proposed to efficiently predict and optimize the performance of industrial reactors.A gas–solid fluidization reactor for the methanol to olefins process is taken as an example.1500 cases under different conditions are simulated by the coarse-grain discrete particle method based on the Energy-Minimization Multi-Scale model,and thus,the reactor performance data set is constructed.To develop an efficient reactor performance prediction model influenced by multiple factors,the ML method is established including the ensemble learning strategy and automatic hyperparameter optimization technique,which has better performance than the methods based on the artificial neural network.Furthermore,the operating conditions for highest yield of ethylene and propylene or lowest pressure drop are searched with the particle swarm optimization algorithm due to its strength to solve non-linear optimization problems.Results show that decreasing the methanol inflow rate and increasing the catalyst inventory can maximize the yield,while decreasing methanol the inflow rate and reducing the catalyst inventory can minimize the pressure drop.The two objectives are thus conflicting,and the practical operations need to be compromised under different circumstance.

Analysis of cohesive particles mixing behavior in a twin-paddle blender:DEM and machine learning applications

This research paper presents a comprehensive discrete element method(DEM)examination of the mixing behaviors exhibited by cohesive particles within a twin-paddle blender.A comparative analysis between the simulation and experimental results revealed a relative error of 3.47%,demonstrating a strong agreement between the results from the experimental tests and the DEM simulation.The main focus centers on systematically exploring how operational parameters,such as impeller rotational speed,blender's fill level,and particle mass ratio,influence the process.The investigation also illustrates the significant influence of the mixing time on the mixing quality.To gain a deeper understanding of the DEM simulation findings,an analytical tool called multivariate polynomial regression in machine learning is employed.This method uncovers significant connections between the DEM results and the operational parameters,providing a more comprehensive insight into their interrelationships.The multivariate polynomial regression model exhibited robust predictive performance,with a mean absolute percentage error of less than 3%for both the training and validation sets,indicating a slight deviation from actual values.The model's precision was confirmed by low mean absolute error values of 0.0144(80%of the dataset in the training set)and 0.0183(20%of the dataset in the validation set).The study offers valuable insights into granular mixing behaviors,with implications for enhancing the efficiency and predictability of the mixing processes in various industrial applications.

Modified multi-scale symbolic dynamic entropy and fuzzy broad learning-based fast fault diagnosis of railway point machines

Railway point machine(RPM)condition monitoring has attracted engineers’attention for safe train operation and accident prevention.To realize the fast and accurate fault diagnosis of RPMs,this paper proposes a method based on entropy measurement and broad learning system(BLS).Firstly,the modified multi-scale symbolic dynamic entropy(MMSDE)module extracts dynamic characteristics from the collected acoustic signals as entropy features.Then,the fuzzy BLS takes the above entropy features as input to complete model training.Fuzzy BLS introduces the Takagi-Sug eno fuzzy system into BLS,which improves the model’s classification performance while considering computational speed.Experimental results indicate that the proposed method significantly reduces the running time while maintaining high accuracy.

Theoretical prediction on thermal and mechanical properties of high entropy(Zr(0.2)Hf(0.2)Ti(0.2)Nb(0.2)Ta(0.2))C by deep learning potential

High entropy materials(HEMs, e.g. high entropy alloys, high entropy ceramics) have gained increasing interests due to the possibility that they can provide challenge properties unattainable by traditional materials. Though a large number of HEMs have emerged, there is still in lack of theoretical predictions and simulations on HEMs, which is probably caused by the chemical complexity of HEMs. In this work,we demonstrate that the machine learning potentials developed in recent years can overcome the complexity of HEMs, and serve as powerful theoretical tools to simulate HEMs. A deep learning potential(DLP) for high entropy(Zr(0.2) Hf(0.2) Ti(0.2) Nb(0.2) Ta(0.2))C is fitted with the prediction error in energy and force being 9.4 me V/atom and 217 me V/?, respectively. The reliability and generality of the DLP are affirmed,since it can accurately predict lattice parameters and elastic constants of mono-phase carbides TMC(TM = Ti, Zr, Hf, Nb and Ta). Lattice constants(increase from 4.5707 ? to 4.6727 ?), thermal expansion coefficients(increase from 7.85×10-6 K^(-1) to 10.58×10-6 K^(-1)), phonon thermal conductivities(decrease from 2.02 W·m-1·K^(-1) to 0.95 W·m-1·K^(-1)), and elastic properties of high entropy(Zr(0.2) Hf(0.2) Ti(0.2) Nb(0.2) Ta(0.2))C in temperature ranging from 0°C to 2400°C are predicted by molecular dynamics simulations. The predicted room temperature properties agree well with experimental measurements, indicating the high accuracy of the DLP. With introducing of machine learning potentials, many problems that are intractable by traditional methods can be handled now. It is hopeful that deep insight into HEMs can be obtained in the future by such powerful methods.

Temperature Dependent Thermal and Elastic Properties of High Entropy(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))B_(2):Molecular Dynamics Simulation by Deep Learning Potential

High entropy diborides are new categories of ultra-high temperature ceramics,which are believed promising candidates for applications in hypersonic vehicles.However,knowledge on high temperature thermal and mechanical properties of high entropy diborides is still lacking unit now.In this work,variations of thermal and elastic properties of high entropy(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))B_(2) with respect to temperature were predicted by molecular dynamics simulations.Firstly,a deep learning potential for Ti-Zr-Hf-Nb-Ta-B diboride system was fitted with its prediction error in energy and force respectively being 9.2 meV/atom and 208 meV/A,in comparison with first-principles calculations.Then,temperature dependent lattice constants,anisotropic thermal expansions,anisotropic phonon thermal conductivities,and elastic properties of high entropy(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))B_(2) from 0℃to 2400℃were evaluated,where the predicted room temperature values agree well with experimental measurements.In addition,intrinsic lattice distortions of(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))B_(2) were analyzed by displacements of atoms from their ideal positions,which are in an order of 10^(-3) A and one order of magnitude smaller than those in(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))C.It indicates that lattice distortions in(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))B_(2) is not so severe as expected.With the new paradigm of machine learning potential,deep insight into high entropy materials can be achieved in the future,since the chemical and structural complexly in high entropy materials can be well handled by machine learning potential.

Composition design of high yield strength points in single-phase Co-Cr-Fe-Ni-Mo multi-principal element alloys system based on electronegativity,thermodynamic calculations,and machine learning

A method which combines electronegativity difference,CALculation of PHAse Diagrams(CALPHAD) and machine learning has been proposed to efficiently screen the high yield strength regions in Co-Cr-Fe-Ni-Mo multi-component phase diagram.First,the single-phase region at a certain annealing temperature is obtained by combining CALPHAD method and machine learning,to avoid the formation of brittle phases.Then high yield strength points in the single-phase region are selected by electronegativity difference.The yield strength and plastic deformation behavior of the designed Co_(14)Cr_(30)Ni_(50)Mo_(6)alloy are measured to evaluate the proposed method.The validation experiments indicate this method is effective to predict high yield strength points in the whole compositional space.Meanwhile,the interactions between the high density of shear bands and dislocations contribute to the high ductility and good work hardening ability of Co_(14)Cr_(30)Ni_(50)Mo_(6)alloy.The method is helpful and instructive to property-oriented compositional design for multi-principal element alloys.