COVER: conformational oversampling as data augmentation for molecules.
Ontology highlight
ABSTRACT:
SUBMITTER: Hemmerich J
PROVIDER: S-EPMC7080709 | biostudies-literature | 2020 Mar
REPOSITORIES: biostudies-literature
Publications
COVER: conformational oversampling as data augmentation for molecules.
Hemmerich Jennifer J Asilar Ece E Ecker Gerhard F GF
Journal of cheminformatics 20200318 1
Training neural networks with small and imbalanced datasets often leads to overfitting and disregard of the minority class. For predictive toxicology, however, models with a good balance between sensitivity and specificity are needed. In this paper we introduce conformational oversampling as a means to balance and oversample datasets for prediction of toxicity. Conformational oversampling enhances a dataset by generation of multiple conformations of a molecule. These conformations can be used to ...[more]
Similar Datasets
Project description:ObjectiveMinority oversampling is a standard approach used for adjusting the ratio between the classes on imbalanced data. However, established methods often provide modest improvements in classification performance when applied to data with extremely imbalanced class distribution and to mixed-type data. This is usual for vital statistics data, in which the outcome incidence dictates the amount of positive observations. In this article, we developed a novel neural network-based oversampling method called actGAN (activation-specific generative adversarial network) that can derive useful synthetic observations in terms of increasing prediction performance in this context.Materials and methodsFrom vital statistics data, the outcome of early stillbirth was chosen to be predicted based on demographics, pregnancy history, and infections. The data contained 363 560 live births and 139 early stillbirths, resulting in class imbalance of 99.96% and 0.04%. The hyperparameters of actGAN and a baseline method SMOTE-NC (Synthetic Minority Over-sampling Technique-Nominal Continuous) were tuned with Bayesian optimization, and both were compared against a cost-sensitive learning-only approach.ResultsWhile SMOTE-NC provided mixed results, actGAN was able to improve true positive rate at a clinically significant false positive rate and area under the curve from the receiver-operating characteristic curve consistently.DiscussionIncluding an activation-specific output layer to a generator network of actGAN enables the addition of information about the underlying data structure, which overperforms the nominal mechanism of SMOTE-NC.ConclusionsactGAN provides an improvement to the prediction performance for our learning task. Our developed method could be applied to other mixed-type data prediction tasks that are known to be afflicted by class imbalance and limited data availability.
| S-EPMC7750982 | biostudies-literature
Project description:BackgroundVitamin K antagonist (warfarin) is the most classical and widely used oral anticoagulant with assuring anticoagulant effect, wide clinical indications and low price. Warfarin dosage requirements of different patients vary largely. For warfarin daily dosage prediction, the data imbalance in dataset leads to inaccurate prediction on the patients of rare genotype, who usually have large stable dosage requirement. To balance the dataset of patients treated with warfarin and improve the predictive accuracy, an appropriate partition of majority and minority groups, together with an oversampling method, is required.MethodTo solve the data-imbalance problem mentioned above, we developed a clustering-based oversampling technique denoted as DBCSMOTE, which combines density-based spatial clustering of application with noise (DBCSCAN) and synthetic minority oversampling technique (SMOTE). DBCSMOTE automatically finds the minority groups by acquiring the association between samples in terms of the clinical features/genotypes and the warfarin dosage, and creates an extended dataset by adding the new synthetic samples of majority and minority groups. Meanwhile, two ensemble models, boosted regression tree (BRT) and random forest (RF), which are built on the extended dataset generateed by DBCSMOTE, accomplish the task of warfarin daily dosage prediction.ResultsDBCSMOTE and the comparison methods were tested on the datasets derived from our Hospital and International Warfarin Pharmacogenetics Consortium (IWPC). As the results, DBCSMOTE-BRT obtained the highest R-squared (R2) of 0.424 and the smallest mean squared error (mse) of 1.08. In terms of the percentage of patients whose predicted dose of warfarin is within 20% of the actual stable therapeutic dose (20%-p), DBCSMOTE-BRT can achieve the largest value of 47.8% among predictive models. The more important thing is that DBCSMOTE saved about 68% computational time to achieve the same or better performance than the Evolutionary SMOTE, which was the best oversampling method in warfarin dose prediction by far. Meanwhile, in warfarin dose prediction, it is discovered that DBCSMOTE is more effective in integrating BRT than RF for warfarin dose prediction.ConclusionOur finding is that the genotypes, CYP2C9 and VKORC1, no doubt contribute to the predictive accuracy. It was also discovered left atrium diameter, glutamic pyruvic transaminase and serum creatinine included in the model actually improved the predictive accuracy; When congestive heart failure, diabetes mellitus and valve replacement were absent in DBCSMOTE-BRT/RF, the predictive accuracy of DBCSMOTE-BRT/RF decreased. The oversampling ratio and number of minority clusters have a large impact on the effect of oversampling. According to our test, the predictive accuracy was high when the number of minority clusters was 6 ~ 8. The oversampling ratio for small minority clusters should be large (> 1.2) and for large minority clusters should be small (< 0.2). If the dataset becomes larger, the DBCSMOTE would be re-optimized and its BRT/RF model should be re-trained. DBCSMOTE-BRT/RF outperformed the current commonly-used tool called Warfarindosing. As compared to Evolutionary SMOTE-BRT and RF models, DBCSMOTE-BRT and RF models take only a small computational time to achieve the same or higher performance in many cases. In terms of predictive accuracy, RF is not as good as BRT. However, RF still has a powerful ability in generating a highly accurate model as the dataset increases; the software "WarfarinSeer v2.0" is a test version, which packed DBCSMOTE-BRT/RF. It could be a convenient tool for clinical application in warfarin treatment.
| S-EPMC7579987 | biostudies-literature
Project description:In the last decade, deep learning has been applied in a wide range of problems with tremendous success. This success mainly comes from large data availability, increased computational power, and theoretical improvements in the training phase. As the dataset grows, the real world is better represented, making it possible to develop a model that can generalize. However, creating a labeled dataset is expensive, time-consuming, and sometimes not likely in some domains if not challenging. Therefore, researchers proposed data augmentation methods to increase dataset size and variety by creating variations of the existing data. For image data, variations can be obtained by applying color or spatial transformations, only one or a combination. Such color transformations perform some linear or nonlinear operations in the entire image or in the patches to create variations of the original image. The current color-based augmentation methods are usually based on image processing methods that apply color transformations such as equalizing, solarizing, and posterizing. Nevertheless, these color-based data augmentation methods do not guarantee to create plausible variations of the image. This paper proposes a novel distribution-preserving data augmentation method that creates plausible image variations by shifting pixel colors to another point in the image color distribution. We achieved this by defining a regularized density decreasing direction to create paths from the original pixels' color to the distribution tails. The proposed method provides superior performance compared to existing data augmentation methods which is shown using a transfer learning scenario on the UC Merced Land-use, Intel Image Classification, and Oxford-IIIT Pet datasets for classification and segmentation tasks.
| S-EPMC8176531 | biostudies-literature
Project description:The telecom sector is currently undergoing a digital transformation by integrating artificial intelligence (AI) and Internet of Things (IoT) technologies. Customer retention in this context relies on the application of autonomous AI methods for analyzing IoT device data patterns in relation to the offered service packages. One significant challenge in existing studies is treating churn recognition and customer segmentation as separate tasks, which diminishes overall system accuracy. This study introduces an innovative approach by leveraging a unified customer analytics platform that treats churn recognition and segmentation as a bi-level optimization problem. The proposed framework includes an Auto Machine Learning (AutoML) oversampling method, effectively handling three mixed datasets of customer churn features while addressing imbalanced-class distribution issues. To enhance performance, the study utilizes the strength of oversampling methods like synthetic minority oversampling technique for nominal and continuous features (SMOTE-NC) and synthetic minority oversampling with encoded nominal and continuous features (SMOTE-ENC). Performance evaluation, using 10-fold cross-validation, measures accuracy and F1-score. Simulation results demonstrate that the proposed strategy, particularly Random Forest (RF) with SMOTE-NC, outperforms standard methods with SMOTE. It achieves accuracy rates of 79.24%, 94.54%, and 69.57%, and F1-scores of 65.25%, 81.87%, and 45.62% for the IBM, Kaggle Telco and Cell2Cell datasets, respectively. The proposed method autonomously determines the number and density of clusters. Factor analysis employing Bayesian logistic regression identifies influential factors for accurate customer segmentation. Furthermore, the study segments consumers behaviorally and generates targeted recommendations for personalized service packages, benefiting decision-makers.
| S-EPMC10773761 | biostudies-literature
Project description:To improve the performance of data-driven reaction prediction models, we propose an intelligent strategy for predicting reaction products using available data and increasing the sample size using fake data augmentation. In this research, fake data sets were created and augmented with raw data for constructing virtual training models. Fake reaction datasets were created by replacing some functional groups, i.e., in the data analysis strategy, the fake data as compounds with modified functional groups to increase the amount of data for reaction prediction. This approach was tested on five different reactions, and the results show improvements over other relevant techniques with increased model predictivity. Furthermore, we evaluated this method in different models, confirming the generality of virtual data augmentation. In summary, virtual data augmentation can be used as an effective measure to solve the problem of insufficient data and significantly improve the performance of reaction prediction.
| S-EPMC9556613 | biostudies-literature
Project description:Genomic selection (GS) is revolutionizing plant breeding. However, its practical implementation is still challenging, since there are many factors that affect its accuracy. For this reason, this research explores data augmentation with the goal of improving its accuracy. Deep neural networks with data augmentation (DA) generate synthetic data from the original training set to increase the training set and to improve the prediction performance of any statistical or machine learning algorithm. There is much empirical evidence of their success in many computer vision applications. Due to this, DA was explored in the context of GS using 14 real datasets. We found empirical evidence that DA is a powerful tool to improve the prediction accuracy, since we improved the prediction accuracy of the top lines in the 14 datasets under study. On average, across datasets and traits, the gain in prediction performance of the DA approach regarding the Conventional method in the top 20% of lines in the testing set was 108.4% in terms of the NRMSE and 107.4% in terms of the MAAPE, but a worse performance was observed on the whole testing set. We encourage more empirical evaluations to support our findings.
| S-EPMC10969940 | biostudies-literature
Project description:Adaptive machine learning has increasing importance due to its ability to classify a data stream and handle the changes in the data distribution. Various resources, such as wearable sensors and medical devices, can generate a data stream with an imbalanced distribution of classes. Many popular oversampling techniques have been designed for imbalanced batch data rather than a continuous stream. This work proposes a self-adjusting window to improve the adaptive classification of an imbalanced data stream based on minimizing cluster distortion. It includes two models; the first chooses only the previous data instances that preserve the coherence of the current chunk's samples. The second model relaxes the strict filter by excluding the examples of the last chunk. Both models include generating synthetic points for oversampling rather than the actual data points. The evaluation of the proposed models using the Siena EEG dataset showed their ability to improve the performance of several adaptive classifiers. The best results have been obtained using Adaptive Random Forest in which Sensitivity reached 96.83% and Precision reached 99.96%.
| S-EPMC9963940 | biostudies-literature
Project description:BackgroundImproper dosing of medications such as insulin can cause hypoglycemic episodes, which may lead to severe morbidity or even death. Although secure messaging was designed for exchanging nonurgent messages, patients sometimes report hypoglycemia events through secure messaging. Detecting these patient-reported adverse events may help alert clinical teams and enable early corrective actions to improve patient safety.ObjectiveWe aimed to develop a natural language processing system, called HypoDetect (Hypoglycemia Detector), to automatically identify hypoglycemia incidents reported in patients' secure messages.MethodsAn expert in public health annotated 3000 secure message threads between patients with diabetes and US Department of Veterans Affairs clinical teams as containing patient-reported hypoglycemia incidents or not. A physician independently annotated 100 threads randomly selected from this dataset to determine interannotator agreement. We used this dataset to develop and evaluate HypoDetect. HypoDetect incorporates 3 machine learning algorithms widely used for text classification: linear support vector machines, random forest, and logistic regression. We explored different learning features, including new knowledge-driven features. Because only 114 (3.80%) messages were annotated as positive, we investigated cost-sensitive learning and oversampling methods to mitigate the challenge of imbalanced data.ResultsThe interannotator agreement was Cohen kappa=.976. Using cross-validation, logistic regression with cost-sensitive learning achieved the best performance (area under the receiver operating characteristic curve=0.954, sensitivity=0.693, specificity 0.974, F1 score=0.590). Cost-sensitive learning and the ensembled synthetic minority oversampling technique improved the sensitivity of the baseline systems substantially (by 0.123 to 0.728 absolute gains). Our results show that a variety of features contributed to the best performance of HypoDetect.ConclusionsDespite the challenge of data imbalance, HypoDetect achieved promising results for the task of detecting hypoglycemia incidents from secure messages. The system has a great potential to facilitate early detection and treatment of hypoglycemia.
| S-EPMC6431826 | biostudies-literature
Project description:Stochastic epidemic models describe the dynamics of an epidemic as a disease spreads through a population. Typically, only a fraction of cases are observed at a set of discrete times. The absence of complete information about the time evolution of an epidemic gives rise to a complicated latent variable problem in which the state space size of the epidemic grows large as the population size increases. This makes analytically integrating over the missing data infeasible for populations of even moderate size. We present a data augmentation Markov chain Monte Carlo (MCMC) framework for Bayesian estimation of stochastic epidemic model parameters, in which measurements are augmented with subject-level disease histories. In our MCMC algorithm, we propose each new subject-level path, conditional on the data, using a time-inhomogeneous continuous-time Markov process with rates determined by the infection histories of other individuals. The method is general, and may be applied to a broad class of epidemic models with only minimal modifications to the model dynamics and/or emission distribution. We present our algorithm in the context of multiple stochastic epidemic models in which the data are binomially sampled prevalence counts, and apply our method to data from an outbreak of influenza in a British boarding school.
| S-EPMC6275108 | biostudies-literature
Project description:We introduce a fluid-based image augmentation method for medical image analysis. In contrast to existing methods, our framework generates anatomically meaningful images via interpolation from the geodesic subspace underlying given samples. Our approach consists of three steps: 1) given a source image and a set of target images, we construct a geodesic subspace using the Large Deformation Diffeomorphic Metric Mapping (LDDMM) model; 2) we sample transformations from the resulting geodesic subspace; 3) we obtain deformed images and segmentations via interpolation. Experiments on brain (LPBA) and knee (OAI) data illustrate the performance of our approach on two tasks: 1) data augmentation during training and testing for image segmentation; 2) one-shot learning for single atlas image segmentation. We demonstrate that our approach generates anatomically meaningful data and improves performance on these tasks over competing approaches. Code is available at https://github.com/uncbiag/easyreg.
| S-EPMC11381936 | biostudies-literature