Machine learning to analyze single-case graphs: A comparison to visual inspection.
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ABSTRACT:
SUBMITTER: Lanovaz MJ
PROVIDER: S-EPMC8596748 | biostudies-literature |
REPOSITORIES: biostudies-literature
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Project description:PurposeTo develop and test machine learning classifiers (MLCs) for determining visual field progression.MethodsIn total, 90,713 visual fields from 13,156 eyes were included. Six different progression algorithms (linear regression of mean deviation, linear regression of the visual field index, Advanced Glaucoma Intervention Study algorithm, Collaborative Initial Glaucoma Treatment Study algorithm, pointwise linear regression [PLR], and permutation of PLR) were applied to classify each eye as progressing or stable. Six MLCs were applied (logistic regression, random forest, extreme gradient boosting, support vector classifier, convolutional neural network, fully connected neural network) using a training and testing set. For MLC input, visual fields for a given eye were divided into the first and second half and each location averaged over time within each half. Each algorithm was tested for accuracy, sensitivity, positive predictive value, and class bias with a subset of visual fields labeled by a panel of three experts from 161 eyes.ResultsMLCs had similar performance metrics as some of the conventional algorithms and ranged from 87% to 91% accurate with sensitivity ranging from 0.83 to 0.88 and specificity from 0.92 to 0.96. All conventional algorithms showed significant class bias, meaning each individual algorithm was more likely to grade uncertain cases as either progressing or stable (P ≤ 0.01). Conversely, all MLCs were balanced, meaning they were equally likely to grade uncertain cases as either progressing or stable (P ≥ 0.08).ConclusionsMLCs showed a moderate to high level of accuracy, sensitivity, and specificity and were more balanced than conventional algorithms.Translational relevanceMLCs may help to determine visual field progression.
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Project description:Deciphering absolute configuration of a single molecule by direct visual inspection is the next step in compound identification, with far-reaching implications for medicinal chemistry, pharmacology, and natural product synthesis. We demonstrate the feasibility of this approach utilizing low temperature atomic force microscopy (AFM) with a CO-functionalized tip to determine the absolute configuration and orientation of a single, adsorbed [123]tetramantane molecule, the smallest chiral diamondoid. We differentiate between single enantiomers on Cu(111) by direct visual inspection, and furthermore identify molecular dimers and molecular clusters. The experimental results are confirmed by a computational study that allowed quantification of the corresponding intermolecular interactions. The unique toolset of absolute configuration determination combined with AFM tip manipulation opens a route for studying molecular nucleation, including chirality-driven assembly or reaction mechanisms.
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Project description:We present VALERIE (Visualising alternative splicing events from single-cell ribonucleic acid-sequencing experiments), an R package for visualising alternative splicing events at single-cell resolution. To explore any given specified genomic region, corresponding to an alternative splicing event, VALERIE generates an ensemble of informative plots to visualise cell-to-cell heterogeneity of alternative splicing profiles across single cells and performs statistical tests to compare percent spliced-in (PSI) values across the user-defined groups of cells. Among the features available, VALERIE displays PSI values, in lieu of read coverage, which is more suitable for representing alternative splicing profiles for a large number of samples typically generated by single-cell RNA-sequencing experiments. VALERIE is available on the Comprehensive R Archive Network (CRAN): https://cran.r-project.org/web/packages/VALERIE/index.html.
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Project description:Dealing with relational data always required significant computational resources, domain expertise and task-dependent feature engineering to incorporate structural information into a predictive model. Nowadays, a family of automated graph feature engineering techniques has been proposed in different streams of literature. So-called graph embeddings provide a powerful tool to construct vectorized feature spaces for graphs and their components, such as nodes, edges and subgraphs under preserving inner graph properties. Using the constructed feature spaces, many machine learning problems on graphs can be solved via standard frameworks suitable for vectorized feature representation. Our survey aims to describe the core concepts of graph embeddings and provide several taxonomies for their description. First, we start with the methodological approach and extract three types of graph embedding models based on matrix factorization, random-walks and deep learning approaches. Next, we describe how different types of networks impact the ability of models to incorporate structural and attributed data into a unified embedding. Going further, we perform a thorough evaluation of graph embedding applications to machine learning problems on graphs, among which are node classification, link prediction, clustering, visualization, compression, and a family of the whole graph embedding algorithms suitable for graph classification, similarity and alignment problems. Finally, we overview the existing applications of graph embeddings to computer science domains, formulate open problems and provide experiment results, explaining how different networks properties result in graph embeddings quality in the four classic machine learning problems on graphs, such as node classification, link prediction, clustering and graph visualization. As a result, our survey covers a new rapidly growing field of network feature engineering, presents an in-depth analysis of models based on network types, and overviews a wide range of applications to machine learning problems on graphs.
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Project description:Single molecule localisation (SML) microscopy is a fundamental tool for biological discoveries; it provides sub-diffraction spatial resolution images by detecting and localizing "all" the fluorescent molecules labeling the structure of interest. For this reason, the effective resolution of SML microscopy strictly depends on the algorithm used to detect and localize the single molecules from the series of microscopy frames. To adapt to the different imaging conditions that can occur in a SML experiment, all current localisation algorithms request, from the microscopy users, the choice of different parameters. This choice is not always easy and their wrong selection can lead to poor performance. Here we overcome this weakness with the use of machine learning. We propose a parameter-free pipeline for SML learning based on support vector machine (SVM). This strategy requires a short supervised training that consists in selecting by the user few fluorescent molecules (∼ 10-20) from the frames under analysis. The algorithm has been extensively tested on both synthetic and real acquisitions. Results are qualitatively and quantitatively consistent with the state of the art in SML microscopy and demonstrate that the introduction of machine learning can lead to a new class of algorithms competitive and conceived from the user point of view.
| S-EPMC5905914 | biostudies-other
Project description:This study shows that the model fitting based on machine learning (ML) from experimental data can successfully predict the electrochromic characteristics of single- and dual-type flexible electrochromic devices (ECDs) by using tungsten trioxide (WO3) and WO3/vanadium pentoxide (V2O5), respectively. Seven different regression methods were used for experimental observations, which belong to single and dual ECDs where 80% percent was used as training data and the remaining was taken as testing data. Among the seven different regression methods, K-nearest neighbor (KNN) achieves the best results with higher coefficient of determination (R 2) score and lower root-mean-squared error (RMSE) for the bleaching state of ECDs. Furthermore, higher R 2 score and lower RMSE for the coloration state of ECDs were achieved with Gaussian process regressor. The robustness result of the ML modeling demonstrates the reliability of prediction outcomes. These results can be proposed as promising models for different energy-saving flexible electronic systems.
| S-EPMC7495761 | biostudies-literature
Project description:BackgroundMachine learning (ML) algorithms are now increasingly used in infectious disease epidemiology. Epidemiologists should understand how ML algorithms behave within the context of outbreak data where missingness of data is almost ubiquitous.MethodsUsing simulated data, we use a ML algorithmic framework to evaluate data imputation performance and the resulting case fatality ratio (CFR) estimates, focusing on the scale and type of data missingness (i.e., missing completely at random-MCAR, missing at random-MAR, or missing not at random-MNAR).ResultsAcross ML methods, dataset sizes and proportions of training data used, the area under the receiver operating characteristic curve decreased by 7% (median, range: 1%-16%) when missingness was increased from 10% to 40%. Overall reduction in CFR bias for MAR across methods, proportion of missingness, outbreak size and proportion of training data was 0.5% (median, range: 0%-11%).ConclusionML methods could reduce bias and increase the precision in CFR estimates at low levels of missingness. However, no method is robust to high percentages of missingness. Thus, a datacentric approach is recommended in outbreak settings-patient survival outcome data should be prioritised for collection and random-sample follow-ups should be implemented to ascertain missing outcomes.
| S-EPMC8443081 | biostudies-literature
Project description:Background:Hospital readmission prediction in pediatric hospitals has received little attention. Studies have focused on the readmission frequency analysis stratified by disease and demographic/geographic characteristics but there are no predictive modeling approaches, which may be useful to identify preventable readmissions that constitute a major portion of the cost attributed to readmissions. Objective:To assess the all-cause readmission predictive performance achieved by machine learning techniques in the emergency department of a pediatric hospital in Santiago, Chile. Materials:An all-cause admissions dataset has been collected along six consecutive years in a pediatric hospital in Santiago, Chile. The variables collected are the same used for the determination of the child's treatment administrative cost. Methods:Retrospective predictive analysis of 30-day readmission was formulated as a binary classification problem. We report classification results achieved with various model building approaches after data curation and preprocessing for correction of class imbalance. We compute repeated cross-validation (RCV) with decreasing number of folders to assess performance and sensitivity to effect of imbalance in the test set and training set size. Results:Increase in recall due to SMOTE class imbalance correction is large and statistically significant. The Naive Bayes (NB) approach achieves the best AUC (0.65); however the shallow multilayer perceptron has the best PPV and f-score (5.6 and 10.2, resp.). The NB and support vector machines (SVM) give comparable results if we consider AUC, PPV, and f-score ranking for all RCV experiments. High recall of deep multilayer perceptron is due to high false positive ratio. There is no detectable effect of the number of folds in the RCV on the predictive performance of the algorithms. Conclusions:We recommend the use of Naive Bayes (NB) with Gaussian distribution model as the most robust modeling approach for pediatric readmission prediction, achieving the best results across all training dataset sizes. The results show that the approach could be applied to detect preventable readmissions.
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Project description:BackgroundForecasting the time of forthcoming pandemic reduces the impact of diseases by taking precautionary steps such as public health messaging and raising the consciousness of doctors. With the continuous and rapid increase in the cumulative incidence of COVID-19, statistical and outbreak prediction models including various machine learning (ML) models are being used by the research community to track and predict the trend of the epidemic, and also in developing appropriate strategies to combat and manage its spread.MethodsIn this paper, we present a comparative analysis of various ML approaches including Support Vector Machine, Random Forest, K-Nearest Neighbor and Artificial Neural Network in predicting the COVID-19 outbreak in the epidemiological domain. We first apply the autoregressive distributed lag (ARDL) method to identify and model the short and long-run relationships of the time-series COVID-19 datasets. That is, we determine the lags between a response variable and its respective explanatory time series variables as independent variables. Then, the resulting significant variables concerning their lags are used in the regression model selected by the ARDL for predicting and forecasting the trend of the epidemic.ResultsStatistical measures-Root Mean Square Error (RMSE), Mean Absolute Error (MAE), Mean Absolute Percentage Error (MAPE) and Symmetric Mean Absolute Percentage Error (SMAPE)-are used for model accuracy. The values of MAPE for the best-selected models for confirmed, recovered and deaths cases are 0.003, 0.006 and 0.115, respectively, which falls under the category of highly accurate forecasts. In addition, we computed 15 days ahead forecast for the daily deaths, recovered, and confirm patients and the cases fluctuated across time in all aspects. Besides, the results reveal the advantages of ML algorithms for supporting the decision-making of evolving short-term policies.
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Project description:Proteins are essential macromolecules for the maintenance of living systems. Many of them perform their function by interacting with other molecules in regions called binding sites. The identification and characterization of these regions are of fundamental importance to determine protein function, being a fundamental step in processes such as drug design and discovery. However, identifying such binding regions is not trivial due to the drawbacks of experimental methods, which are costly and time-consuming. Here we propose GRaSP-web, a web server that uses GRaSP (Graph-based Residue neighborhood Strategy to Predict binding sites), a residue-centric method based on graphs that uses machine learning to predict putative ligand binding site residues. The method outperformed 6 state-of-the-art residue-centric methods (MCC of 0.61). Also, GRaSP-web is scalable as it takes 10-20 seconds to predict binding sites for a protein complex (the state-of-the-art residue-centric method takes 2-5h on the average). It proved to be consistent in predicting binding sites for bound/unbound structures (MCC 0.61 for both) and for a large dataset of multi-chain proteins (4500 entries, MCC 0.61). GRaSPWeb is freely available at https://grasp.ufv.br.
| S-EPMC9252730 | biostudies-literature