scholarly journals Prediction of aqueous intrinsic solubility of druglike molecules using Random Forest regression trained with Wiki-pS0 database

ADMET & DMPK ◽  
2020 ◽  
Vol 8 (1) ◽  
pp. 29-77 ◽  
Author(s):  
Alex Avdeef
Keyword(s):  
Machine Learning ◽  
Random Forest ◽  
Prediction Models ◽  
Chemical Space ◽  
Solubility Data ◽  
Statistical Machine Learning ◽  
Random Forest Regression ◽  
Factors Affecting ◽  
Intrinsic Solubility

The accurate prediction of solubility of drugs is still problematic. It was thought for a long time that shortfalls had been due the lack of high-quality solubility data from the chemical space of drugs. This study considers the quality of solubility data, particularly of ionizable drugs. A database is described, comprising 6355 entries of intrinsic solubility for 3014 different molecules, drawing on 1325 citations. In an earlier publication, many factors affecting the quality of the measurement had been discussed, and suggestions were offered to improve ways of extracting more reliable information from legacy data. Many of the suggestions have been implemented in this study. By correcting solubility for ionization (i.e., deriving intrinsic solubility, S0) and by normalizing temperature (by transforming measurements performed in the range 10-50 °C to 25 °C), it can now be estimated that the average interlaboratory reproducibility is 0.17 log unit. Empirical methods to predict solubility at best have hovered around the root mean square error (RMSE) of 0.6 log unit. Three prediction methods are compared here: (a) Yalkowsky’s general solubility equation (GSE), (b) Abraham solvation equation (ABSOLV), and (c) Random Forest regression (RFR) statistical machine learning. The latter two methods were trained using the new database. The RFR method outperforms the other two models, as anticipated. However, the ability to predict the solubility of drugs to the level of the quality of data is still out of reach. The data quality is not the limiting factor in prediction. The statistical machine learning methodologies are probably up to the task. Possibly what’s missing are solubility data from a few sparsely-covered chemical space of drugs (particularly of research compounds). Also, new descriptors which can better differentiate the factors affecting solubility between molecules could be critical for narrowing the gap between the accuracy of the prediction models and that of the experimental data.

Development of Prediction Models Using Machine Learning Algorithms for Girls with Suspected Central Precocious Puberty: Retrospective Study (Preprint)

2018 ◽  
Author(s):  
Liyan Pan ◽  
Guangjian Liu ◽  
Xiaojian Mao ◽  
Huixian Li ◽  
Jiexin Zhang ◽  
...  
Keyword(s):  
Machine Learning ◽  
Retrospective Study ◽  
Random Forest ◽  
Precocious Puberty ◽  
Prediction Models ◽  
Central Precocious Puberty ◽  
Machine Learning Algorithms ◽  
Stimulation Test ◽  
Gnrh Analogue ◽  
Prediction Probability

BACKGROUND Central precocious puberty (CPP) in girls seriously affects their physical and mental development in childhood. The method of diagnosis—gonadotropin-releasing hormone (GnRH)–stimulation test or GnRH analogue (GnRHa)–stimulation test—is expensive and makes patients uncomfortable due to the need for repeated blood sampling. OBJECTIVE We aimed to combine multiple CPP–related features and construct machine learning models to predict response to the GnRHa-stimulation test. METHODS In this retrospective study, we analyzed clinical and laboratory data of 1757 girls who underwent a GnRHa test in order to develop XGBoost and random forest classifiers for prediction of response to the GnRHa test. The local interpretable model-agnostic explanations (LIME) algorithm was used with the black-box classifiers to increase their interpretability. We measured sensitivity, specificity, and area under receiver operating characteristic (AUC) of the models. RESULTS Both the XGBoost and random forest models achieved good performance in distinguishing between positive and negative responses, with the AUC ranging from 0.88 to 0.90, sensitivity ranging from 77.91% to 77.94%, and specificity ranging from 84.32% to 87.66%. Basal serum luteinizing hormone, follicle-stimulating hormone, and insulin-like growth factor-I levels were found to be the three most important factors. In the interpretable models of LIME, the abovementioned variables made high contributions to the prediction probability. CONCLUSIONS The prediction models we developed can help diagnose CPP and may be used as a prescreening tool before the GnRHa-stimulation test.

scholarly journals Machine Learning in Aging: An Example of Developing Prediction Models for Serious Fall Injury in Older Adults

2020 ◽  
Vol 4 (Supplement_1) ◽  
pp. 268-269
Author(s):  
Jaime Speiser ◽  
Kathryn Callahan ◽  
Jason Fanning ◽  
Thomas Gill ◽  
Anne Newman ◽  
...  
Keyword(s):  
Machine Learning ◽  
Older Adults ◽  
Random Forest ◽  
Decision Tree ◽  
Prediction Models ◽  
Receiver Operating Curve ◽  
Learning Methods ◽  
Life Study ◽  
Fall Injury ◽  
Machine Learning Methods

Abstract Advances in computational algorithms and the availability of large datasets with clinically relevant characteristics provide an opportunity to develop machine learning prediction models to aid in diagnosis, prognosis, and treatment of older adults. Some studies have employed machine learning methods for prediction modeling, but skepticism of these methods remains due to lack of reproducibility and difficulty understanding the complex algorithms behind models. We aim to provide an overview of two common machine learning methods: decision tree and random forest. We focus on these methods because they provide a high degree of interpretability. We discuss the underlying algorithms of decision tree and random forest methods and present a tutorial for developing prediction models for serious fall injury using data from the Lifestyle Interventions and Independence for Elders (LIFE) study. Decision tree is a machine learning method that produces a model resembling a flow chart. Random forest consists of a collection of many decision trees whose results are aggregated. In the tutorial example, we discuss evaluation metrics and interpretation for these models. Illustrated in data from the LIFE study, prediction models for serious fall injury were moderate at best (area under the receiver operating curve of 0.54 for decision tree and 0.66 for random forest). Machine learning methods may offer improved performance compared to traditional models for modeling outcomes in aging, but their use should be justified and output should be carefully described. Models should be assessed by clinical experts to ensure compatibility with clinical practice.

scholarly journals Machine Learning-Based Prediction of Air Quality

2020 ◽  
Vol 10 (24) ◽  
pp. 9151
Author(s):  
Yun-Chia Liang ◽  
Yona Maimury ◽  
Angela Hsiang-Ling Chen ◽  
Josue Rodolfo Cuevas Juarez
Keyword(s):  
Machine Learning ◽  
Air Quality ◽  
Random Forest ◽  
Prediction Models ◽  
Superior Performance ◽  
Support Vector ◽  
Economic Activities ◽  
Adaptive Boosting ◽  
Series Of Experiments ◽  
Artificial Neural Network Ann

Air, an essential natural resource, has been compromised in terms of quality by economic activities. Considerable research has been devoted to predicting instances of poor air quality, but most studies are limited by insufficient longitudinal data, making it difficult to account for seasonal and other factors. Several prediction models have been developed using an 11-year dataset collected by Taiwan’s Environmental Protection Administration (EPA). Machine learning methods, including adaptive boosting (AdaBoost), artificial neural network (ANN), random forest, stacking ensemble, and support vector machine (SVM), produce promising results for air quality index (AQI) level predictions. A series of experiments, using datasets for three different regions to obtain the best prediction performance from the stacking ensemble, AdaBoost, and random forest, found the stacking ensemble delivers consistently superior performance for R2 and RMSE, while AdaBoost provides best results for MAE.

scholarly journals A novel framework for designing a multi-DoF prosthetic wrist control using machine learning

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Chinmay P. Swami ◽  
Nicholas Lenhard ◽  
Jiyeon Kang
Keyword(s):  
Machine Learning ◽  
Random Forest ◽  
Upper Limb ◽  
Daily Living ◽  
Machine Learning Algorithms ◽  
Data Sets ◽  
Random Forest Regression ◽  
Prosthetic Devices ◽  
Upper Limb Function ◽  
The Neural Network

AbstractProsthetic arms can significantly increase the upper limb function of individuals with upper limb loss, however despite the development of various multi-DoF prosthetic arms the rate of prosthesis abandonment is still high. One of the major challenges is to design a multi-DoF controller that has high precision, robustness, and intuitiveness for daily use. The present study demonstrates a novel framework for developing a controller leveraging machine learning algorithms and movement synergies to implement natural control of a 2-DoF prosthetic wrist for activities of daily living (ADL). The data was collected during ADL tasks of ten individuals with a wrist brace emulating the absence of wrist function. Using this data, the neural network classifies the movement and then random forest regression computes the desired velocity of the prosthetic wrist. The models were trained/tested with ADLs where their robustness was tested using cross-validation and holdout data sets. The proposed framework demonstrated high accuracy (F-1 score of 99% for the classifier and Pearson’s correlation of 0.98 for the regression). Additionally, the interpretable nature of random forest regression was used to verify the targeted movement synergies. The present work provides a novel and effective framework to develop an intuitive control for multi-DoF prosthetic devices.

scholarly journals Application of random forest regression to the calculation of gas-phase chemistry within the GEOS-Chem chemistry model v10

2019 ◽  
Vol 12 (3) ◽  
pp. 1209-1225 ◽  
Author(s):  
Christoph A. Keller ◽  
Mat J. Evans
Keyword(s):  
Machine Learning ◽  
Random Forest ◽  
Gas Phase ◽  
Atmospheric Chemistry ◽  
Random Forest Regression ◽  
Data Set ◽  
Gas Phase Chemistry ◽  
Chemical Conditions ◽  
Phase Chemistry ◽  
The Impact

Abstract. Atmospheric chemistry models are a central tool to study the impact of chemical constituents on the environment, vegetation and human health. These models are numerically intense, and previous attempts to reduce the numerical cost of chemistry solvers have not delivered transformative change. We show here the potential of a machine learning (in this case random forest regression) replacement for the gas-phase chemistry in atmospheric chemistry transport models. Our training data consist of 1 month (July 2013) of output of chemical conditions together with the model physical state, produced from the GEOS-Chem chemistry model v10. From this data set we train random forest regression models to predict the concentration of each transported species after the integrator, based on the physical and chemical conditions before the integrator. The choice of prediction type has a strong impact on the skill of the regression model. We find best results from predicting the change in concentration for long-lived species and the absolute concentration for short-lived species. We also find improvements from a simple implementation of chemical families (NOx = NO + NO2). We then implement the trained random forest predictors back into GEOS-Chem to replace the numerical integrator. The machine-learning-driven GEOS-Chem model compares well to the standard simulation. For ozone (O3), errors from using the random forests (compared to the reference simulation) grow slowly and after 5 days the normalized mean bias (NMB), root mean square error (RMSE) and R2 are 4.2 %, 35 % and 0.9, respectively; after 30 days the errors increase to 13 %, 67 % and 0.75, respectively. The biases become largest in remote areas such as the tropical Pacific where errors in the chemistry can accumulate with little balancing influence from emissions or deposition. Over polluted regions the model error is less than 10 % and has significant fidelity in following the time series of the full model. Modelled NOx shows similar features, with the most significant errors occurring in remote locations far from recent emissions. For other species such as inorganic bromine species and short-lived nitrogen species, errors become large, with NMB, RMSE and R2 reaching >2100 % >400 % and <0.1, respectively. This proof-of-concept implementation takes 1.8 times more time than the direct integration of the differential equations, but optimization and software engineering should allow substantial increases in speed. We discuss potential improvements in the implementation, some of its advantages from both a software and hardware perspective, its limitations, and its applicability to operational air quality activities.

scholarly journals Advances in Blast-Induced Impact Prediction—A Review of Machine Learning Applications

Minerals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 601
Author(s):  
Nelson K. Dumakor-Dupey ◽  
Sampurna Arya ◽  
Ankit Jha
Keyword(s):  
Machine Learning ◽  
Prediction Models ◽  
Academic Research ◽  
Empirical Models ◽  
Rock Breakage ◽  
Environmental Implications ◽  
Learning Methods ◽  
Factors Affecting ◽  
Impact Prediction ◽  
Machine Learning Methods

Rock fragmentation in mining and construction industries is widely achieved using drilling and blasting technique. The technique remains the most effective and efficient means of breaking down rock mass into smaller pieces. However, apart from its intended purpose of rock breakage, throw, and heave, blasting operations generate adverse impacts, such as ground vibration, airblast, flyrock, fumes, and noise, that have significant operational and environmental implications on mining activities. Consequently, blast impact studies are conducted to determine an optimum blast design that can maximize the desirable impacts and minimize the undesirable ones. To achieve this objective, several blast impact estimation empirical models have been developed. However, despite being the industry benchmark, empirical model results are based on a limited number of factors affecting the outcomes of a blast. As a result, modern-day researchers are employing machine learning (ML) techniques for blast impact prediction. The ML approach can incorporate several factors affecting the outcomes of a blast, and therefore, it is preferred over empirical and other statistical methods. This paper reviews the various blast impacts and their prediction models with a focus on empirical and machine learning methods. The details of the prediction methods for various blast impacts—including their applications, advantages, and limitations—are discussed. The literature reveals that the machine learning methods are better predictors compared to the empirical models. However, we observed that presently these ML models are mainly applied in academic research.

TRAFFIC FLOWS FORECASTING BASED ON MACHINE LEARNING

2022 ◽  
Vol 13 (1) ◽  
pp. 0-0
Keyword(s):  
Machine Learning ◽  
Traffic Flows ◽  
Random Forest Regression ◽  
Machine Learning Methods ◽  
Packet Arrival ◽  
Entire Flow ◽  
The Mean ◽  
Active Flow

The article aims to develop a model for forecasting the characteristics of traffic flows in real-time based on the classification of applications using machine learning methods to ensure the quality of service. It is shown that the model can forecast the mean rate and frequency of packet arrival for the entire flow of each class separately. The prediction is based on information about the previous flows of this class and the first 15 packets of the active flow. Thus, the Random Forest Regression method reduces the prediction error by approximately 1.5 times compared to the standard mean estimate for transmitted packets issued at the switch interface.

Reviewing the use and quality of machine learning in developing clinical prediction models for cardiovascular disease

2021 ◽  
pp. postgradmedj-2020-139352
Author(s):  
Simon Allan ◽  
Raphael Olaiya ◽  
Rasan Burhan
Keyword(s):  
Machine Learning ◽  
Cardiovascular Disease ◽  
Prediction Models ◽  
Bone Fractures ◽  
Statin Treatment ◽  
Computer Algorithms ◽  
Clinical Prediction ◽  
Clinical Prediction Models ◽  
Heart Attacks

Cardiovascular disease (CVD) is one of the leading causes of death across the world. CVD can lead to angina, heart attacks, heart failure, strokes, and eventually, death; among many other serious conditions. The early intervention with those at a higher risk of developing CVD, typically with statin treatment, leads to better health outcomes. For this reason, clinical prediction models (CPMs) have been developed to identify those at a high risk of developing CVD so that treatment can begin at an earlier stage. Currently, CPMs are built around statistical analysis of factors linked to developing CVD, such as body mass index and family history. The emerging field of machine learning (ML) in healthcare, using computer algorithms that learn from a dataset without explicit programming, has the potential to outperform the CPMs available today. ML has already shown exciting progress in the detection of skin malignancies, bone fractures and many other medical conditions. In this review, we will analyse and explain the CPMs currently in use with comparisons to their developing ML counterparts. We have found that although the newest non-ML CPMs are effective, ML-based approaches consistently outperform them. However, improvements to the literature need to be made before ML should be implemented over current CPMs.

scholarly journals Machine Learning-based in-hospital Mortality Prediction Models for Patients With Acute Coronary Syndrome

2020 ◽  
Author(s):  
Jun Ke ◽  
Yiwei Chen ◽  
Xiaoping Wang ◽  
Zhiyong Wu ◽  
qiongyao Zhang ◽  
...  
Keyword(s):  
Machine Learning ◽  
Logistic Regression ◽  
Random Forest ◽  
Hospital Mortality ◽  
Operating Characteristic ◽  
Prediction Models ◽  
Characteristic Curve ◽  
Multivariate Logistic Regression Analysis ◽  
Hdl Cholesterol ◽  
Coronary Syndrome

Abstract BackgroundThe purpose of this study is to identify the risk factors of in-hospital mortality in patients with acute coronary syndrome (ACS) and to evaluate the performance of traditional regression and machine learning prediction models.MethodsThe data of ACS patients who entered the emergency department of Fujian Provincial Hospital from January 1, 2017 to March 31, 2020 for chest pain were retrospectively collected. The study used univariate and multivariate logistic regression analysis to identify risk factors for in-hospital mortality of ACS patients. The traditional regression and machine learning algorithms were used to develop predictive models, and the sensitivity, specificity, and receiver operating characteristic curve were used to evaluate the performance of each model.ResultsA total of 7810 ACS patients were included in the study, and the in-hospital mortality rate was 1.75%. Multivariate logistic regression analysis found that age and levels of D-dimer, cardiac troponin I, N-terminal pro-B-type natriuretic peptide (NT-proBNP), lactate dehydrogenase (LDH), high-density lipoprotein (HDL) cholesterol, and calcium channel blockers were independent predictors of in-hospital mortality. The study found that the area under the receiver operating characteristic curve of the models developed by logistic regression, gradient boosting decision tree (GBDT), random forest, and support vector machine (SVM) for predicting the risk of in-hospital mortality were 0.963, 0.960, 0.963, and 0.959, respectively. Feature importance evaluation found that NT-proBNP, LDH, and HDL cholesterol were top three variables that contribute the most to the prediction performance of the GBDT model and random forest model.ConclusionsThe predictive model developed using logistic regression, GBDT, random forest, and SVM algorithms can be used to predict the risk of in-hospital death of ACS patients. Based on our findings, we recommend that clinicians focus on monitoring the changes of NT-proBNP, LDH, and HDL cholesterol, as this may improve the clinical outcomes of ACS patients.

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