scholarly journals Integrative measurement analysis via machine learning descriptor selection for investigating physical properties of biopolymers in hairs

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Ayari Takamura ◽  
Kaede Tsukamoto ◽  
Kenji Sakata ◽  
Jun Kikuchi
Keyword(s):  
Machine Learning ◽  
Physical Properties ◽  
Prediction Models ◽  
Analytical Techniques ◽  
Measured Data ◽  
Machine Learning Algorithms ◽  
Measurement Analysis ◽  
Descriptor Selection ◽  
Hair Samples ◽  
Compositional Information

AbstractIntegrative measurement analysis of complex subjects, such as polymers is a major challenge to obtain comprehensive understanding of the properties. In this study, we describe analytical strategies to extract and selectively associate compositional information measured by multiple analytical techniques, aiming to reveal their relationships with physical properties of biopolymers derived from hair. Hair samples were analyzed by multiple techniques, including solid-state nuclear magnetic resonance (NMR), time-domain NMR, Fourier transform infrared spectroscopy, and thermogravimetric and differential thermal analysis. The measured data were processed by different processing techniques, such as spectral differentiation and deconvolution, and then converted into a variety of “measurement descriptors” with different compositional information. The descriptors were associated with the mechanical properties of hair by constructing prediction models using machine learning algorithms. Herein, the stepwise model refinement via selection of adopted descriptors based on importance evaluation identified the most contributive descriptors, which provided an integrative interpretation about the compositional factors, such as α-helix keratins in cortex; and bounded water and thermal resistant components in cuticle. These results demonstrated the efficacy of the present strategy to generate and select descriptors from manifold measured data for investigating the nature of sophisticated subjects, such as hair.

scholarly journals Development and Selection of Integrative Measurement Descriptors: Application for Investigating Physical Properties of Biopolymers in Hairs

2021 ◽  
Author(s):  
Ayari Takamura ◽  
Kaede Tsukamoto ◽  
Kenji Sakata ◽  
Jun Kikuchi
Keyword(s):  
Physical Properties ◽  
Prediction Models ◽  
Analytical Techniques ◽  
Measured Data ◽  
Machine Learning Algorithms ◽  
Measurement Analysis ◽  
Hair Samples ◽  
Analytical Strategies ◽  
Compositional Information ◽  
Processing Techniques

Abstract Integrative measurement analysis of complex subjects, such as polymers is a major challenge to obtain comprehensive understanding of the properties. In this study, we describe analytical strategies to extract and selectively associate compositional information measured by multiple analytical techniques, aiming to reveal their relationships with physical properties of biopolymers derived from hair. Hair samples were analyzed by multiple techniques, including solid-state nuclear magnetic resonance (NMR), time-domain NMR, Fourier transform infrared spectroscopy, and thermogravimetric and differential thermal analysis. The measured data were processed by different processing techniques, such as spectral differentiation and deconvolution, and then converted into a variety of “measurement descriptors” with different compositional information. The descriptors were associated with the mechanical properties of hair by constructing prediction models using machine learning algorithms. Herein, the stepwise model refinement based on importance evaluation identified the most contributive descriptors, which provided an integrative interpretation about the compositional factors, such as a-helix keratins in cortex; and bounded water and thermal resistant components in cuticle. These results demonstrated the efficacy of the present strategy to generate and select descriptors from manifold measured data for investigating the nature of sophisticated subjects, such as hair.

In silico Prediction of Inhibitory Constant of Thrombin Inhibitors Using Machine Learning

2019 ◽  
Vol 21 (9) ◽  
pp. 662-669 ◽  
Author(s):  
Junnan Zhao ◽  
Lu Zhu ◽  
Weineng Zhou ◽  
Lingfeng Yin ◽  
Yuchen Wang ◽  
...  
Keyword(s):  
Machine Learning ◽  
Prediction Models ◽  
Regression Tree ◽  
Large Data ◽  
Thrombin Inhibitors ◽  
Coagulation Cascade ◽  
Gradient Boosting ◽  
Support Vector ◽  
Data Set ◽  
Descriptor Selection

Background: Thrombin is the central protease of the vertebrate blood coagulation cascade, which is closely related to cardiovascular diseases. The inhibitory constant Ki is the most significant property of thrombin inhibitors. Method: This study was carried out to predict Ki values of thrombin inhibitors based on a large data set by using machine learning methods. Taking advantage of finding non-intuitive regularities on high-dimensional datasets, machine learning can be used to build effective predictive models. A total of 6554 descriptors for each compound were collected and an efficient descriptor selection method was chosen to find the appropriate descriptors. Four different methods including multiple linear regression (MLR), K Nearest Neighbors (KNN), Gradient Boosting Regression Tree (GBRT) and Support Vector Machine (SVM) were implemented to build prediction models with these selected descriptors. Results: The SVM model was the best one among these methods with R2=0.84, MSE=0.55 for the training set and R2=0.83, MSE=0.56 for the test set. Several validation methods such as yrandomization test and applicability domain evaluation, were adopted to assess the robustness and generalization ability of the model. The final model shows excellent stability and predictive ability and can be employed for rapid estimation of the inhibitory constant, which is full of help for designing novel thrombin inhibitors.

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 Development of Machine Learning Models for Prediction of Smoking Cessation Outcome

2021 ◽  
Vol 18 (5) ◽  
pp. 2584
Author(s):  
Cheng-Chien Lai ◽  
Wei-Hsin Huang ◽  
Betty Chia-Chen Chang ◽  
Lee-Ching Hwang
Keyword(s):  
Machine Learning ◽  
Smoking Cessation ◽  
Success Rate ◽  
Prediction Models ◽  
Smoking Status ◽  
Medical Center ◽  
Machine Learning Algorithms ◽  
Classification And Regression Tree ◽  
Support Vector ◽  
Smoking Cessation Outcome

Predictors for success in smoking cessation have been studied, but a prediction model capable of providing a success rate for each patient attempting to quit smoking is still lacking. The aim of this study is to develop prediction models using machine learning algorithms to predict the outcome of smoking cessation. Data was acquired from patients underwent smoking cessation program at one medical center in Northern Taiwan. A total of 4875 enrollments fulfilled our inclusion criteria. Models with artificial neural network (ANN), support vector machine (SVM), random forest (RF), logistic regression (LoR), k-nearest neighbor (KNN), classification and regression tree (CART), and naïve Bayes (NB) were trained to predict the final smoking status of the patients in a six-month period. Sensitivity, specificity, accuracy, and area under receiver operating characteristic (ROC) curve (AUC or ROC value) were used to determine the performance of the models. We adopted the ANN model which reached a slightly better performance, with a sensitivity of 0.704, a specificity of 0.567, an accuracy of 0.640, and an ROC value of 0.660 (95% confidence interval (CI): 0.617–0.702) for prediction in smoking cessation outcome. A predictive model for smoking cessation was constructed. The model could aid in providing the predicted success rate for all smokers. It also had the potential to achieve personalized and precision medicine for treatment of smoking cessation.

57 Precision neoantigen discovery using novel algorithms and expanded HLA-ligandome datasets

2020 ◽  
Vol 8 (Suppl 3) ◽  
pp. A62-A62
Author(s):  
Dattatreya Mellacheruvu ◽  
Rachel Pyke ◽  
Charles Abbott ◽  
Nick Phillips ◽  
Sejal Desai ◽  
...  
Keyword(s):  
Machine Learning ◽  
Cell Lines ◽  
Antigen Processing ◽  
Large Scale ◽  
Prediction Models ◽  
K562 Cells ◽  
Machine Learning Algorithms ◽  
Training Data ◽  
High Quality ◽  
Tissue Samples

BackgroundAccurately identified neoantigens can be effective therapeutic agents in both adjuvant and neoadjuvant settings. A key challenge for neoantigen discovery has been the availability of accurate prediction models for MHC peptide presentation. We have shown previously that our proprietary model based on (i) large-scale, in-house mono-allelic data, (ii) custom features that model antigen processing, and (iii) advanced machine learning algorithms has strong performance. We have extended upon our work by systematically integrating large quantities of high-quality, publicly available data, implementing new modelling algorithms, and rigorously testing our models. These extensions lead to substantial improvements in performance and generalizability. Our algorithm, named Systematic HLA Epitope Ranking Pan Algorithm (SHERPA™), is integrated into the ImmunoID NeXT Platform®, our immuno-genomics and transcriptomics platform specifically designed to enable the development of immunotherapies.MethodsIn-house immunopeptidomic data was generated using stably transfected HLA-null K562 cells lines that express a single HLA allele of interest, followed by immunoprecipitation using W6/32 antibody and LC-MS/MS. Public immunopeptidomics data was downloaded from repositories such as MassIVE and processed uniformly using in-house pipelines to generate peptide lists filtered at 1% false discovery rate. Other metrics (features) were either extracted from source data or generated internally by re-processing samples utilizing the ImmunoID NeXT Platform.ResultsWe have generated large-scale and high-quality immunopeptidomics data by using approximately 60 mono-allelic cell lines that unambiguously assign peptides to their presenting alleles to create our primary models. Briefly, our primary ‘binding’ algorithm models MHC-peptide binding using peptide and binding pockets while our primary ‘presentation’ model uses additional features to model antigen processing and presentation. Both primary models have significantly higher precision across all recall values in multiple test data sets, including mono-allelic cell lines and multi-allelic tissue samples. To further improve the performance of our model, we expanded the diversity of our training set using high-quality, publicly available mono-allelic immunopeptidomics data. Furthermore, multi-allelic data was integrated by resolving peptide-to-allele mappings using our primary models. We then trained a new model using the expanded training data and a new composite machine learning architecture. The resulting secondary model further improves performance and generalizability across several tissue samples.ConclusionsImproving technologies for neoantigen discovery is critical for many therapeutic applications, including personalized neoantigen vaccines, and neoantigen-based biomarkers for immunotherapies. Our new and improved algorithm (SHERPA) has significantly higher performance compared to a state-of-the-art public algorithm and furthers this objective.

A Robust Method to Predict Fluid Properties Based on Big Data and Machine Learning Algorithms

2021 ◽  
Author(s):  
Yingxian Liu ◽  
Cunliang Chen ◽  
Hanqing Zhao ◽  
Yu Wang ◽  
Xiaodong Han
Keyword(s):  
Machine Learning ◽  
Physical Properties ◽  
Learning Algorithm ◽  
Direct Method ◽  
Learning Algorithms ◽  
Small Error ◽  
Machine Learning Algorithms ◽  
Well Test ◽  
Empirical Formulas ◽  
Fluid Properties

Abstract Fluid properties are key factors for predicting single well productivity, well test interpretation and oilfield recovery prediction, which directly affect the success of ODP program design. The most accurate and direct method of acquisition is underground sampling. However, not every well has samples due to technical reasons such as excessive well deviation or high cost during the exploration stage. Therefore, analogies or empirical formulas have to be adopted to carry out research in many cases. But a large number of oilfield developments have shown that the errors caused by these methods are very large. Therefore, how to quickly and accurately obtain fluid physical properties is of great significance. In recent years, with the development and improvement of artificial intelligence or machine learning algorithms, their applications in the oilfield have become more and more extensive. This paper proposed a method for predicting crude oil physical properties based on machine learning algorithms. This method uses PVT data from nearly 100 wells in Bohai Oilfield. 75% of the data is used for training and learning to obtain the prediction model, and the remaining 25% is used for testing. Practice shows that the prediction results of the machine learning algorithm are very close to the actual data, with a very small error. Finally, this method was used to apply the preliminary plan design of the BZ29 oilfield which is a new oilfield. Especially for the unsampled sand bodies, the fluid physical properties prediction was carried out. It also compares the influence of the analogy method on the scheme, which provides potential and risk analysis for scheme design. This method will be applied in more oil fields in the Bohai Sea in the future and has important promotion value.

scholarly journals Predicting hospitalization following psychiatric crisis care using machine learning

2020 ◽  
Vol 20 (1) ◽  
Author(s):  
Matthijs Blankers ◽  
Louk F. M. van der Post ◽  
Jack J. M. Dekker
Keyword(s):  
Machine Learning ◽  
Logistic Regression ◽  
Prediction Models ◽  
Learning Algorithms ◽  
Nearest Neighbors ◽  
Machine Learning Algorithms ◽  
Gradient Boosting ◽  
Ensemble Model ◽  
K Nearest Neighbors ◽  
Crisis Care

Abstract Background Accurate prediction models for whether patients on the verge of a psychiatric criseis need hospitalization are lacking and machine learning methods may help improve the accuracy of psychiatric hospitalization prediction models. In this paper we evaluate the accuracy of ten machine learning algorithms, including the generalized linear model (GLM/logistic regression) to predict psychiatric hospitalization in the first 12 months after a psychiatric crisis care contact. We also evaluate an ensemble model to optimize the accuracy and we explore individual predictors of hospitalization. Methods Data from 2084 patients included in the longitudinal Amsterdam Study of Acute Psychiatry with at least one reported psychiatric crisis care contact were included. Target variable for the prediction models was whether the patient was hospitalized in the 12 months following inclusion. The predictive power of 39 variables related to patients’ socio-demographics, clinical characteristics and previous mental health care contacts was evaluated. The accuracy and area under the receiver operating characteristic curve (AUC) of the machine learning algorithms were compared and we also estimated the relative importance of each predictor variable. The best and least performing algorithms were compared with GLM/logistic regression using net reclassification improvement analysis and the five best performing algorithms were combined in an ensemble model using stacking. Results All models performed above chance level. We found Gradient Boosting to be the best performing algorithm (AUC = 0.774) and K-Nearest Neighbors to be the least performing (AUC = 0.702). The performance of GLM/logistic regression (AUC = 0.76) was slightly above average among the tested algorithms. In a Net Reclassification Improvement analysis Gradient Boosting outperformed GLM/logistic regression by 2.9% and K-Nearest Neighbors by 11.3%. GLM/logistic regression outperformed K-Nearest Neighbors by 8.7%. Nine of the top-10 most important predictor variables were related to previous mental health care use. Conclusions Gradient Boosting led to the highest predictive accuracy and AUC while GLM/logistic regression performed average among the tested algorithms. Although statistically significant, the magnitude of the differences between the machine learning algorithms was in most cases modest. The results show that a predictive accuracy similar to the best performing model can be achieved when combining multiple algorithms in an ensemble model.

scholarly journals Determination of Significant Features for Building an Efficient Heart Disease Prediction System

2019 ◽  
Vol 8 (2) ◽  
pp. 4499-4504
Keyword(s):  
Machine Learning ◽  
Heart Disease ◽  
Prediction Model ◽  
Prediction Models ◽  
Heart Diseases ◽  
Medical Diagnostics ◽  
Medical Data ◽  
Machine Learning Algorithms ◽  
Prediction System ◽  
Early Stages

Heart diseases are responsible for the greatest number of deaths all over the world. These diseases are usually not detected in early stages as the cost of medical diagnostics is not affordable by a majority of the people. Research has shown that machine learning methods have a great capability to extract valuable information from the medical data. This information is used to build the prediction models which provide cost effective technological aid for a medical practitioner to detect the heart disease in early stages. However, the presence of some irrelevant and redundant features in medical data deteriorates the competence of the prediction system. This research was aimed to improve the accuracy of the existing methods by removing such features. In this study, brute force-based algorithm of feature selection was used to determine relevant significant features. After experimenting rigorously with 7528 possible combinations of features and 5 machine learning algorithms, 8 important features were identified. A prediction model was developed using these significant features. Accuracy of this model is experimentally calculated to be 86.4%which is higher than the results of existing studies. The prediction model proposed in this study shall help in predicting heart disease efficiently.

An integrated review on machine learning approaches for heart disease prediction: Direction towards future research gaps

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Fathima Aliyar Vellameeran ◽  
Thomas Brindha
Keyword(s):  
Machine Learning ◽  
Heart Disease ◽  
Prediction Models ◽  
Machine Learning Algorithms ◽  
Future Research ◽  
Disease Prediction ◽  
Learning Approaches ◽  
Research Papers ◽  
Using Data ◽  
Intelligent Methods

Abstract Objectives To make a clear literature review on state-of-the-art heart disease prediction models. Methods It reviews 61 research papers and states the significant analysis. Initially, the analysis addresses the contributions of each literature works and observes the simulation environment. Here, different types of machine learning algorithms deployed in each contribution. In addition, the utilized dataset for existing heart disease prediction models was observed. Results The performance measures computed in entire papers like prediction accuracy, prediction error, specificity, sensitivity, f-measure, etc., are learned. Further, the best performance is also checked to confirm the effectiveness of entire contributions. Conclusions The comprehensive research challenges and the gap are portrayed based on the development of intelligent methods concerning the unresolved challenges in heart disease prediction using data mining techniques.

Implementing machine learning algorithms for suicide risk prediction in clinical practice: A focus group study

2021 ◽  
Author(s):  
Kate Bentley ◽  
Kelly Zuromski ◽  
Rebecca Fortgang ◽  
Emily Madsen ◽  
Daniel Kessler ◽  
...  
Keyword(s):  
Machine Learning ◽  
Risk Assessment ◽  
Clinical Practice ◽  
Risk Prediction ◽  
Suicide Risk ◽  
Prediction Models ◽  
Clinical Decision ◽  
Machine Learning Algorithms ◽  
Suicide Risk Assessment ◽  
Focus Group Study

Background: Interest in developing machine learning algorithms that use electronic health record data to predict patients’ risk of suicidal behavior has recently proliferated. Whether and how such models might be implemented and useful in clinical practice, however, remains unknown. In order to ultimately make automated suicide risk prediction algorithms useful in practice, and thus better prevent patient suicides, it is critical to partner with key stakeholders (including the frontline providers who will be using such tools) at each stage of the implementation process.Objective: The aim of this focus group study was to inform ongoing and future efforts to deploy suicide risk prediction models in clinical practice. The specific goals were to better understand hospital providers’ current practices for assessing and managing suicide risk; determine providers’ perspectives on using automated suicide risk prediction algorithms; and identify barriers, facilitators, recommendations, and factors to consider for initiatives in this area. Methods: We conducted 10 two-hour focus groups with a total of 40 providers from psychiatry, internal medicine and primary care, emergency medicine, and obstetrics and gynecology departments within an urban academic medical center. Audio recordings of open-ended group discussions were transcribed and coded for relevant and recurrent themes by two independent study staff members. All coded text was reviewed and discrepancies resolved in consensus meetings with doctoral-level staff. Results: Though most providers reported using standardized suicide risk assessment tools in their clinical practices, existing tools were commonly described as unhelpful and providers indicated dissatisfaction with current suicide risk assessment methods. Overall, providers’ general attitudes toward the practical use of automated suicide risk prediction models and corresponding clinical decision support tools were positive. Providers were especially interested in the potential to identify high-risk patients who might be missed by traditional screening methods. Some expressed skepticism about the potential usefulness of these models in routine care; specific barriers included concerns about liability, alert fatigue, and increased demand on the healthcare system. Key facilitators included presenting specific patient-level features contributing to risk scores, emphasizing changes in risk over time, and developing systematic clinical workflows and provider trainings. Participants also recommended considering risk-prediction windows, timing of alerts, who will have access to model predictions, and variability across treatment settings.Conclusions: Providers were dissatisfied with current suicide risk assessment methods and open to the use of a machine learning-based risk prediction system to inform clinical decision-making. They also raised multiple concerns about potential barriers to the usefulness of this approach and suggested several possible facilitators. Future efforts in this area will benefit from incorporating systematic qualitative feedback from providers, patients, administrators, and payers on the use of new methods in routine care, especially given the complex, sensitive, and unfortunately still stigmatized nature of suicide risk.

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