scholarly journals Atomistic Descriptors for Machine Learning Models of Solubility Parameters for Small Molecules and Polymers

Polymers ◽  
2021 ◽  
Vol 14 (1) ◽  
pp. 26
Author(s):  
Mingzhe Chi ◽  
Rihab Gargouri ◽  
Tim Schrader ◽  
Kamel Damak ◽  
Ramzi Maâlej ◽  
...  
Keyword(s):  
Machine Learning ◽  
Small Molecules ◽  
Small Molecule ◽  
Absolute Error ◽  
Solubility Parameters ◽  
Learning Models ◽  
Multilinear Regression ◽  
Repeat Elements ◽  
Experimental Heat ◽  
Machine Learning Models

Descriptors derived from atomic structure and quantum chemical calculations for small molecules representing polymer repeat elements were evaluated for machine learning models to predict the Hildebrand solubility parameters of the corresponding polymers. Since reliable cohesive energy density data and solubility parameters for polymers are difficult to obtain, the experimental heat of vaporization ΔHvap of a set of small molecules was used as a proxy property to evaluate the descriptors. Using the atomistic descriptors, the multilinear regression model showed good accuracy in predicting ΔHvap of the small-molecule set, with a mean absolute error of 2.63 kJ/mol for training and 3.61 kJ/mol for cross-validation. Kernel ridge regression showed similar performance for the small-molecule training set but slightly worse accuracy for the prediction of ΔHvap of molecules representing repeating polymer elements. The Hildebrand solubility parameters of the polymers derived from the atomistic descriptors of the repeating polymer elements showed good correlation with values from the CROW polymer database.

Epigenetic Target Prediction with Accurate Machine Learning Models

2021 ◽  
Author(s):  
Norberto Sánchez-Cruz ◽  
Jose L. Medina-Franco
Keyword(s):  
Machine Learning ◽  
Small Molecules ◽  
Predictive Models ◽  
Large Scale ◽  
Target Prediction ◽  
Quantitative Measure ◽  
Learning Models ◽  
Discovery Research ◽  
Drug Discovery Research ◽  
Machine Learning Models

<p>Epigenetic targets are a significant focus for drug discovery research, as demonstrated by the eight approved epigenetic drugs for treatment of cancer and the increasing availability of chemogenomic data related to epigenetics. This data represents a large amount of structure-activity relationships that has not been exploited thus far for the development of predictive models to support medicinal chemistry efforts. Herein, we report the first large-scale study of 26318 compounds with a quantitative measure of biological activity for 55 protein targets with epigenetic activity. Through a systematic comparison of machine learning models trained on molecular fingerprints of different design, we built predictive models with high accuracy for the epigenetic target profiling of small molecules. The models were thoroughly validated showing mean precisions up to 0.952 for the epigenetic target prediction task. Our results indicate that the herein reported models have considerable potential to identify small molecules with epigenetic activity. Therefore, our results were implemented as freely accessible and easy-to-use web application.</p>

Prediction of aircraft estimated time of arrival using machine learning methods

2021 ◽  
pp. 1-15
Author(s):  
O. Basturk ◽  
C. Cetek
Keyword(s):  
Machine Learning ◽  
Web Application ◽  
Absolute Error ◽  
Machine Learning Algorithms ◽  
Weather Data ◽  
Time Of Arrival ◽  
Learning Models ◽  
Trajectory Data ◽  
Different Sources ◽  
Machine Learning Models

ABSTRACT In this study, prediction of aircraft Estimated Time of Arrival (ETA) is proposed using machine learning algorithms. Accurate prediction of ETA is important for management of delay and air traffic flow, runway assignment, gate assignment, collaborative decision making (CDM), coordination of ground personnel and equipment, and optimisation of arrival sequence etc. Machine learning is able to learn from experience and make predictions with weak assumptions or no assumptions at all. In the proposed approach, general flight information, trajectory data and weather data were obtained from different sources in various formats. Raw data were converted to tidy data and inserted into a relational database. To obtain the features for training the machine learning models, the data were explored, cleaned and transformed into convenient features. New features were also derived from the available data. Random forests and deep neural networks were used to train the machine learning models. Both models can predict the ETA with a mean absolute error (MAE) less than 6min after departure, and less than 3min after terminal manoeuvring area (TMA) entrance. Additionally, a web application was developed to dynamically predict the ETA using proposed models.

scholarly journals Machine learning models for predicting international tourist arrivals in Indonesia during the COVID-19 pandemic: a multisource Internet data approach

2022 ◽  
Vol ahead-of-print (ahead-of-print) ◽  
Author(s):  
Dinda Thalia Andariesta ◽  
Meditya Wasesa
Keyword(s):  
Machine Learning ◽  
Prediction Models ◽  
Absolute Error ◽  
Percentage Error ◽  
Support Vector ◽  
Tourism Demand ◽  
Learning Models ◽  
Content Type ◽  
International Tourist ◽  
Machine Learning Models

PurposeThis research presents machine learning models for predicting international tourist arrivals in Indonesia during the COVID-19 pandemic using multisource Internet data.Design/methodology/approachTo develop the prediction models, this research utilizes multisource Internet data from TripAdvisor travel forum and Google Trends. Temporal factors, posts and comments, search queries index and previous tourist arrivals records are set as predictors. Four sets of predictors and three distinct data compositions were utilized for training the machine learning models, namely artificial neural networks (ANNs), support vector regression (SVR) and random forest (RF). To evaluate the models, this research uses three accuracy metrics, namely root mean square error (RMSE), mean absolute error (MAE) and mean absolute percentage error (MAPE).FindingsPrediction models trained using multisource Internet data predictors have better accuracy than those trained using single-source Internet data or other predictors. In addition, using more training sets that cover the phenomenon of interest, such as COVID-19, will enhance the prediction model's learning process and accuracy. The experiments show that the RF models have better prediction accuracy than the ANN and SVR models.Originality/valueFirst, this study pioneers the practice of a multisource Internet data approach in predicting tourist arrivals amid the unprecedented COVID-19 pandemic. Second, the use of multisource Internet data to improve prediction performance is validated with real empirical data. Finally, this is one of the few papers to provide perspectives on the current dynamics of Indonesia's tourism demand.

Epigenetic Target Prediction with Accurate Machine Learning Models

2021 ◽  
Author(s):  
Norberto Sánchez-Cruz ◽  
Jose L. Medina-Franco
Keyword(s):  
Machine Learning ◽  
Small Molecules ◽  
Predictive Models ◽  
Large Scale ◽  
Target Prediction ◽  
Quantitative Measure ◽  
Learning Models ◽  
Discovery Research ◽  
Drug Discovery Research ◽  
Machine Learning Models

<p>Epigenetic targets are a significant focus for drug discovery research, as demonstrated by the eight approved epigenetic drugs for treatment of cancer and the increasing availability of chemogenomic data related to epigenetics. This data represents a large amount of structure-activity relationships that has not been exploited thus far for the development of predictive models to support medicinal chemistry efforts. Herein, we report the first large-scale study of 26318 compounds with a quantitative measure of biological activity for 55 protein targets with epigenetic activity. Through a systematic comparison of machine learning models trained on molecular fingerprints of different design, we built predictive models with high accuracy for the epigenetic target profiling of small molecules. The models were thoroughly validated showing mean precisions up to 0.952 for the epigenetic target prediction task. Our results indicate that the herein reported models have considerable potential to identify small molecules with epigenetic activity. Therefore, our results were implemented as freely accessible and easy-to-use web application.</p>

scholarly journals Supervised ensemble learning methods towards automatically filtering Urdu fake news within social media

2021 ◽  
Vol 7 ◽  
pp. e425
Author(s):  
Muhammad Pervez Akhter ◽  
Jiangbin Zheng ◽  
Farkhanda Afzal ◽  
Hui Lin ◽  
Saleem Riaz ◽  
...  
Keyword(s):  
Machine Learning ◽  
Ensemble Learning ◽  
English Language ◽  
Performance Metrics ◽  
Area Under The Curve ◽  
Absolute Error ◽  
Fake News ◽  
Learning Models ◽  
Learning Methods ◽  
Machine Learning Models

The popularity of the internet, smartphones, and social networks has contributed to the proliferation of misleading information like fake news and fake reviews on news blogs, online newspapers, and e-commerce applications. Fake news has a worldwide impact and potential to change political scenarios, deceive people into increasing product sales, defaming politicians or celebrities, and misguiding visitors to stop visiting a place or country. Therefore, it is vital to find automatic methods to detect fake news online. In several past studies, the focus was the English language, but the resource-poor languages have been completely ignored because of the scarcity of labeled corpus. In this study, we investigate this issue in the Urdu language. Our contribution is threefold. First, we design an annotated corpus of Urdu news articles for the fake news detection tasks. Second, we explore three individual machine learning models to detect fake news. Third, we use five ensemble learning methods to ensemble the base-predictors’ predictions to improve the fake news detection system’s overall performance. Our experiment results on two Urdu news corpora show the superiority of ensemble models over individual machine learning models. Three performance metrics balanced accuracy, the area under the curve, and mean absolute error used to find that Ensemble Selection and Vote models outperform the other machine learning and ensemble learning models.

Improving XGBoost with Imagination Sampling

2020 ◽  
Vol 2 (1) ◽  
pp. 3-6
Author(s):  
Eric Holloway
Keyword(s):  
Machine Learning ◽  
General System ◽  
Learning Models ◽  
Starting Point ◽  
Machine Learning Models

Imagination Sampling is the usage of a person as an oracle for generating or improving machine learning models. Previous work demonstrated a general system for using Imagination Sampling for obtaining multibox models. Here, the possibility of importing such models as the starting point for further automatic enhancement is explored.

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