Infectious diseases are one of the core biological complications for public health. It is important to recognize the pathogen-specific mechanisms to improve our understanding of infectious diseases. Differentiations between bacterial- and viral-targeted human proteins are important for improving both prognosis and treatment for the patient. Here, we introduce machine learning-based classifiers to discriminate between the two groups of human proteins. We used the sequence, network, and gene ontology features of human proteins. Among different classifiers and features, the deep neural network (DNN) classifier with amino acid composition (AAC), dipeptide composition (DC), and pseudo-amino acid composition (PAAC) (445 features) achieved the best area under the curve (AUC) value (0.939), F1-score (94.9%), and Matthews correlation coefficient (MCC) value (0.81). We found that each of the selected top 100 of the bacteria- and virus-targeted human proteins from a candidate pool of 1618 and 391... [more]

A misusage of machine learning (ML) strategies is usually observed in the process systems engineering literature. This issue is even more evident when dynamic identification is performed. The root of this problem is the gradient explode and vanishing issue related to the recurrent neural networks training. However, after the advent of deep learning, these issues were mitigated. Furthermore, the problem of data structuration is often overlooked during the machine learning model identification in this field. In this scenario, this work proposes a guideline for identifying ML models for the different applications in process systems engineering, which are usually for simulation or prediction purposes. While using the proposed guideline, the work also identifies a virtual analyzer for a pressure swing adsorption unit. In these types of adsorption separations, it is usual that the measurement of the main properties is not done online. Therefore, the virtual analyzer is another contribution o... [more]

In this work, molecular structures, combined with machine learning algorithms, were applied to predict the critical temperatures (Tc) of a group of organic refrigerants. Aiming at solving the problem that previous models cannot distinguish isomers, a topological index was introduced. The results indicate that the novel molecular descriptor ‘molecular fingerprint + topological index’ can effectively differentiate isomers. The average absolute average deviation between the predicted and experimental values is 3.99%, which proves a reasonable prediction ability of the present method. In addition, the performance of the proposed model was compared with that of other previously reported methods. The results show that the present model is superior to other approaches with respect to accuracy.

This paper presents the application of a reinforcement learning (RL) algorithm, concretely Q-Learning, as the core of a decision support system (DSS) for a steelmaking subprocess, the Composition Adjustment by Sealed Argon-bubbling with Oxygen Blowing (CAS-OB) from the SSAB Raahe steel plant. Since many CAS-OB actions are selected based on operator experience, this research aims to develop a DSS to assist the operator in taking the proper decisions during the process, especially less experienced operators. The DSS is intended to supports the operators in real-time during the process to facilitate their work and optimise the process, improving material and energy efficiency, thus increasing the operation’s sustainability. The objective is that the algorithm learns the process based only on raw data from the CAS-OB historical database, and on rewards set according to the objectives. Finally, the DSS was tested and validated by a developer engineer from the CAS-OB steelmaking plant. The r... [more]

Preparative chromatography is a well-established operation in chemical and biotechnology manufacturing. Chromatography achieves high separation performances, but often has to deal with the yield versus purity trade-off as the optimization criterium regarding through-put. The initial trade-off is often disturbed by the well-known phenomenon of chromatogram shifts over process lifetime, and has to be corrected by operators via adjustment of peak fraction cutting. Nevertheless, with regard to autonomous operation and batch to continuous processing modes, an advanced process control strategy is needed to identify and correct shifts from the optimal operation point automatically. Previous studies have already presented solutions for batch-to-batch variance and process control options with the aid of rigorous physico-chemical process modeling. These models can be implemented as distinct digital twins as well as statistical process operation data analyzers. In order to utilize such models for... [more]

The coupling of individual models in terms of end-to-end calculations for unit operations in manufacturing processes is a challenging task. We present a probability distribution-based approach for the combined outcomes of parametric and non-parametric models. With this so-called Bayesian predictive ensemble, the statistical moments such as mean value and standard deviation can be accurately computed without any further approximation. It is shown that the ensemble of different model predictions leads to an uninformed prior distribution, which can be transformed into a predictive posterior distribution using Bayesian inference and numerical Markov Chain Monte Carlo calculations. We demonstrate the advantages of our method using several numerical examples. Our approach is not restricted to certain unit operations, and can also be used for the more robust interpretation and assessment of model predictions in general.

Spent zinc−manganese batteries contain heavy toxic metals that pose a serious threat to the environment. Recovering these metals is vital not only for industrial use but also for saving the environment. Recycling metal from spent batteries is a complex task. In this study, machine-learning-based predictive models are developed for predicting metal recovery from spent zinc−manganese batteries by studying the energy substrates concentration, pH control of bioleaching media, incubating temperature and pulp density. The main objective of this study is to make a detailed comparison among five machine learning models, namely, linear regression, random forest regression, AdaBoost regression, gradient boosting regression and XG boost regression. All the machine learning models are tuned for optimal hyperparameters. The results from each of the machine learning models are compared using several statistical metrics such as R2, mean squared error (MSE), mean absolute error (MAE), maximum error an... [more]

As people pay ever-increasing attention to the problems caused by psychological stress, research on its influencing factors becomes crucial. This study analyzed the Health Information National Trends Survey (HINTS, Cycle 3 and Cycle 4) data (N = 5484) and assessed the outcomes using descriptive statistics, Chi-squared tests, and t-tests. Four machine learning algorithms were applied for modeling: logistic regression (linear), random forests (RF) (ensemble), the artificial neural network (ANN) (nonlinear), and gradient boosting (GB) (ensemble). The samples were randomly assigned to a 50% training set and a 50% validation set. Twenty-six preselected variables from the databases were used in the study as predictors, and the four models identified twenty predictors of psychological distress. The essence of this paper is a binary classification problem of judging whether an individual has psychological distress based on many different factors. Therefore, accuracy, precision, recall, F1-scor... [more]

This paper presents a generic and unsupervised failure prognosis method which can be applied to wide scope of applications. The main contribution of the presented method is automatic relevant data identification based on signal smoothing and trendability analysis and automatic degradation model identification for health indices construction, built using a trained neural network, thus allowing for the automatic adaptation of the degradation trend model to changes in the degradation dynamic. Regarding the failure prognosis, the end of life is first predicted using a fitting model; then, the remaining useful life is predicted using a similarity algorithm. The proposed approach is validated using the turbofan engine data sets provided by NASA. The prediction results have been evaluated using accuracy metrics such as root mean square error and prognostic metrics such α−λ and relative accuracy. The obtained results show the effectiveness of the proposed method, both for the end of life and r... [more]

Two-part epoxy adhesives are widely used in a range of industries. Two-part epoxy adhesive is composed of a resin and a hardener. Both materials remain stable in the general environment but curing begins when mixed in the specified mixing ratio. However, it has the disadvantage of requiring a specific mixing device. In addition, if the mixing ratio is different from the specified ratio due to the error of the mixing system, it has a fatal effect on the adhesion performance. The dielectric constant is a characteristic constant of a material. Therefore, it represents the mixing ratio of mixed two-part epoxy adhesives. With the electrical impedance spectroscopy technique, it can be measured indirectly by measuring impedance according to frequency and temperature. In this study, a sensor and embedded device for an online monitoring of its integrity using a regression method among machine learning are developed, which can acquire impedance data with frequency and temperature data according... [more]

Technologies that predict the sources of substances diffused in the atmosphere, ocean, and chemical plants are being researched in various fields. The flows transporting such substances are typically in turbulent states, and several problems including the nonlinearity of turbulence must be overcome to enable accurate estimations of diffusion-source location from limited observation data. We studied the feasibility of machine learning, specifically convolutional neural networks (CNNs), to the problem of estimating the diffusion distance from a point source, based on two-dimensional, instantaneous information of diffused-substance distributions downstream of the source. The input image data for the learner are the concentration (or luminance of fluorescent dye) distributions affected by turbulent motions of the transport medium. In order to verify our approach, we employed experimental data of a fully developed turbulent channel flow with a dye nozzle, wherein we attempted to estimate th... [more]

With the extremely rapid growth of data in various industries, big data is gradually recognized and valued by people. Medical big data, which can best reflect the significance of big data value, has also received attention from various parties. In Saudi Arabia, healthcare quality assessment is mostly based on human experience and basic statistical methods. In this paper, we proposed a healthcare quality assessment model based on medical big data in a region of Saudi Arabia, which integrated traditional evaluation methods and machine learning based techniques. Healthcare data has been accurate and effective after noise processing, and the outliers could reflect certain medical quality information. An improved k-nearest neighbors (KNN) algorithm has been proposed and its time complexity have been reduced to be more suitable for big data processing. An outlier indicator has been established based on statistical methods and the improved KNN algorithm. Experimental results showed that the p... [more]

Manufacturing processes need optimization. Three-dimensional (3D) printing is not an exception. Consequently, 3D printing process parameters must be accurately calibrated to fabricate objects with desired properties irrespective of their field of application. One of the desired properties of a 3D printed object is its tensile strength. Without predictive models, optimizing the 3D printing process for achieving the desired tensile strength can be a tedious and expensive exercise. This study compares the effectiveness of the following five predictive models (i.e., machine learning algorithms) used to estimate the tensile strength of 3D printed objects: (1) linear regression, (2) random forest regression, (3) AdaBoost regression, (4) gradient boosting regression, and (5) XGBoost regression. First, all the machine learning models are tuned for optimal hyperparameters, which control the learning process of the algorithms. Then, the results from each machine learning model are compared using... [more]

Drop impact on a dry substrate is ubiquitous in nature and industrial processes, including aircraft de-icing, ink-jet printing, microfluidics, and additive manufacturing. While the maximum spreading factor is crucial for controlling the efficiency of the majority of these processes, there is currently no comprehensive approach for predicting its value. In contrast to the traditional approach based on scaling laws and/or analytical models, this paper proposes a data-driven approach for estimating the maximum spreading factor using supervised machine learning (ML) algorithms such as linear regression, decision tree, random forest, and gradient boosting. For this purpose, a dataset of hundreds of experimental results from the literature and our own—spanning the last thirty years—is collected and analyzed. The dataset was divided into training and testing sets, each representing 70% and 30% of the input data, respectively. Subsequently, machine learning techniques were applied to relate th... [more]

Developing a forecasting model for oilfield well production plays a significant role in managing mature oilfields as it can help to identify production loss earlier. It is very common that mature fields need more frequent production measurements to detect declining production. This study proposes a machine learning system based on a hybrid empirical mode decomposition backpropagation higher-order neural network (EMD-BP-HONN) for oilfields with less frequent measurement. With the individual well characteristic of stationary and non-stationary data, it creates a unique challenge. By utilizing historical well production measurement as a time series feature and then decomposing it using empirical mode decomposition, it generates a simpler pattern to be learned by the model. In this paper, various algorithms were deployed as a benchmark, and the proposed method was eventually completed to forecast well production. With proper feature engineering, it shows that the proposed method can be a p... [more]

Chemical accidents are the biggest factor that hinders the development of the chemical industry. Issuing an emergency evacuation order is one of effective ways to reduce human casualties that may occur due to chemical accidents. The present study proposes a machine learning-based decision making model for faster and more accurate decision making for the issuance of an emergency evacuation order in the event of a chemical accident. To implement the decision making model, supervised learning by the 1-Dimension Convolutional Neural Network based model was carried out using the HSEES and NTSIP data of ATSDR in the United States. An action—victim matrix was devised to determine the validity of emergency evacuation orders and the decision making model was made to learn the matrix so that the decision making model could recommend whether to execute the emergency evacuation orders or not. To make the decision making model learn the chemical accident situations, the embedding technique used in... [more]

In an industrial joining process, exemplified by deep penetration laser beam welding, ensuring a high quality of welds requires a great effort. The quality cannot be fully established by testing, but can only be produced. The fundamental requirements for a high weld seam quality in laser beam welding are therefore already laid in the process, which makes the use of control systems essential in fully automated production. With the aid of process monitoring systems that can supply data inline to a production process, the foundation is laid for the efficient and cycle-time-neutral control of welding processes. In particular, if novel, direct measurement methods, such as Optical Coherence Tomography, are used for the acquisition of direct geometric quantities, e.g., the weld penetration depth, a significant control potential can be exploited. In this work, an inline weld depth control system based on an OCT keyhole depth measurement is presented. The system is capable of automatically exec... [more]

Predicting the mechanical properties of cement-based mortars is essential in understanding the life and functioning of structures. Machine learning (ML) algorithms in this regard can be especially useful in prediction scenarios. In this paper, a comprehensive comparison of nine ML algorithms, i.e., linear regression (LR), random forest regression (RFR), support vector regression (SVR), AdaBoost regression (ABR), multi-layer perceptron (MLP), gradient boosting regression (GBR), decision tree regression (DT), hist gradient boosting regression (hGBR) and XGBoost regression (XGB), is carried out. A multi-attribute decision making method called TOPSIS (technique for order of preference by similarity to ideal solution) is used to select the best ML metamodel. A large dataset on cement-based mortars consisting of 424 sample points is used. The compressive strength of cement-based mortars is predicted based on six input parameters, i.e., the age of specimen (AS), the cement grade (CG), the met... [more]

In this research, an intelligent control architecture for an experimental Unmanned Aerial Vehicle (UAV) bearing unconventional inverted V-tail design, is presented. To handle UAV’s inherent control complexities, while keeping them computationally acceptable, a variant of distinct Deep Reinforcement Learning (DRL) algorithm, namely Deep Deterministic Policy Gradient (DDPG) is proposed. Conventional DDPG algorithm after being modified in its learning architecture becomes capable of intelligently handling the continuous state and control space domains besides controlling the platform in its entire flight regime. Nonlinear simulations were then performed to analyze UAV performance under different environmental and launch conditions. The effectiveness of the proposed strategy is further demonstrated by comparing the results with the linear controller for the same UAV whose feedback loop gains are optimized by employing technique of optimal control theory. Results indicate the significance o... [more]

Due to the continual fusion reaction, the sun generates tremendous energy. This solar energy is freely available and can be extracted by installing a large-scale solar power plant. Therefore, such PV solar plants are key contributors to cutting the energy deficit in remote areas. This study focused on predicting a 10-year performance analysis of a large-scale solar power plant by using 1 year of real-time data from the Quaid-e-Azam Solar Park (QASP) situated in Bahawalpur, Pakistan. For the purpose of prediction, the ARIMA model was developed using Python, which is one of the best tools in machine learning. Since ARIMA is a statistical technique for prediction, by using the developed model through Python, we predicted the values of the performance ratio (PR), production amount (MWh), and plan of array (POA) of the solar plant for the next 10 years using 1 year of real-time data. This machine learning prediction technique is very effective and efficient, compared with other traditional... [more]

In recent years, monoclonal antibodies (mAbs) are gaining a wide market share as the most impactful bioproducts. The development of mAbs requires extensive experimental campaigns which may last several years and cost billions of dollars. Following the paradigm of Industry 4.0 digitalization, data-driven methodologies are now used to accelerate the development of new biopharmaceutical products. For instance, predictive models can be built to forecast the productivity of the cell lines in the culture in such a way as to anticipate the identification of the cell lines to be progressed in the scale-up exercise. However, the number of experiments that can be performed decreases dramatically as the process scale increases, due to the resources required for each experimental run. This limits the availability of experimental data and, accordingly, the applicability of data-driven methodologies to support the process development. To address this issue in this work we propose the use of digital... [more]

The production of food is highly complex due to the various chemo-physical and biological processes that must be controlled for transforming ingredients into final products. Further, production processes must be adapted to the variability of the ingredients, e.g., due to seasonal fluctuations of raw material quality. Digital twins are known from Industry 4.0 as a method to model, simulate, and optimize processes. In this vision paper, we describe the concept of a digital food twin. Due to the variability of the raw materials, such a digital twin has to take into account not only the processing steps but also the chemical, physical, or microbiological properties that change the food independently from the processing. We propose a hybrid modeling approach, which integrates the traditional approach of food process modeling and simulation of the bio-chemical and physical properties with a data-driven approach based on the application of machine learning. This work presents a conceptual fra... [more]

The demand for new novel flavour and fragrance (F&F) molecules has boosted the need for a systematic approach to designing fragrance molecules. However, the F&F-related industry still relies heavily on experimental approaches or on existing databases without considering the consequences resulting from changes in concentration, which could omit potential fragrances. Computer-aided molecular design (CAMD) has great potential to identify novel molecular structures to be used as fragrances. Using CAMD for this purpose requires models to predict the olfaction properties of molecules. A rough set-based machine learning (RSML) approach is used to develop an interpretable predictive model for odour characteristics in this work. New rule-based models are generated from RSML based on the dilution and a number of different topological indices which identify the structure-odour relationship of fragrance molecules. The most prominent rules are selected and formulated as constraints in a CAMD optimi... [more]

The recent outbreak of COVID-19 around the world has caused a global health catastrophe along with economic consequences. As per the World Health Organization (WHO), this devastating crisis can be minimized and controlled if humans wear facemasks in public; however, the prevention of spreading COVID-19 can only be possible only if they are worn properly, covering both the nose and mouth. Nonetheless, in public places or in chaos, a manual check of persons wearing the masks properly or not is a hectic job and can cause panic. For such conditions, an automatic mask-wearing system is desired. Therefore, this study analyzed several deep learning pre-trained networks and classical machine learning algorithms that can automatically detect whether the person wears the facemask or not. For this, 40,000 images are utilized to train and test 9 different models, namely, InceptionV3, EfficientNetB0, EfficientNetB2, DenseNet201, ResNet152, VGG19, convolutional neural network (CNN), support vector m... [more]

In this paper, a novel method is proposed for the incorporation of data-driven machine learning techniques into process optimization. Such integration improves the computational time required for calculations during optimization and benefits the online application of advanced control algorithms. The proposed method is illustrated via the chemical absorption-based postcombustion CO2 capture process, which plays an important role in the reduction of CO2 emissions to address climate challenges. These processes simulated in a software environment are typically based on first-principle models and calculate physical properties from basic physical quantities such as mass and temperature. Employing first-principle models usually requires a long computation time, making process optimization and control challenging. To overcome this challenge, in this study, machine learning algorithms are used to simulate the postcombustion CO2 capture process. The extreme gradient boosting (XGBoost) and suppor... [more]