Data and Supplemental information for predicting the thermodynamic stability of perovskite oxides using machine learning models.
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ABSTRACT:
SUBMITTER: Li W
PROVIDER: S-EPMC5992996 | biostudies-literature |
REPOSITORIES: biostudies-literature
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Project description:Mouse efficacy studies are a critical hurdle to advance translational research of potential therapeutic compounds for many diseases. Although mouse liver microsomal (MLM) stability studies are not a perfect surrogate for in vivo studies of metabolic clearance, they are the initial model system used to assess metabolic stability. Consequently, we explored the development of machine learning models that can enhance the probability of identifying compounds possessing MLM stability.Published assays on MLM half-life values were identified in PubChem, reformatted, and curated to create a training set with 894 unique small molecules. These data were used to construct machine learning models assessed with internal cross-validation, external tests with a published set of antitubercular compounds, and independent validation with an additional diverse set of 571 compounds (PubChem data on percent metabolism)."Pruning" out the moderately unstable / moderately stable compounds from the training set produced models with superior predictive power. Bayesian models displayed the best predictive power for identifying compounds with a half-life ?1 h.Our results suggest the pruning strategy may be of general benefit to improve test set enrichment and provide machine learning models with enhanced predictive value for the MLM stability of small organic molecules. This study represents the most exhaustive study to date of using machine learning approaches with MLM data from public sources.
| S-EPMC4712113 | biostudies-literature
Project description:The COVID-19 pandemic has had a significant impact on public life and health worldwide, putting the world's healthcare systems at risk. The first step in stopping this outbreak is to detect the infection in its early stages, which will relieve the risk, control the outbreak's spread, and restore full functionality to the world's healthcare systems. Currently, PCR is the most prevalent diagnosis tool for COVID-19. However, chest X-ray images may play an essential role in detecting this disease, as they are successful for many other viral pneumonia diseases. Unfortunately, there are common features between COVID-19 and other viral pneumonia, and hence manual differentiation between them seems to be a critical problem and needs the aid of artificial intelligence. This research employs deep- and transfer-learning techniques to develop accurate, general, and robust models for detecting COVID-19. The developed models utilize either convolutional neural networks or transfer-learning models or hybridize them with powerful machine-learning techniques to exploit their full potential. For experimentation, we applied the proposed models to two data sets: the COVID-19 Radiography Database from Kaggle and a local data set from Asir Hospital, Abha, Saudi Arabia. The proposed models achieved promising results in detecting COVID-19 cases and discriminating them from normal and other viral pneumonia with excellent accuracy. The hybrid models extracted features from the flatten layer or the first hidden layer of the neural network and then fed these features into a classification algorithm. This approach enhanced the results further to full accuracy for binary COVID-19 classification and 97.8% for multiclass classification.
| S-EPMC8357494 | biostudies-literature
Project description:BackgroundIn the absence of effective measures to predict steroid responsiveness, patients with nonhereditary steroid-resistant nephrotic syndrome (SRNS) have a significantly increased risk of progression to end-stage renal disease. In view of the poor outcomes of SRNS, it is urgent to identify the steroid responsiveness of idiopathic nephrotic syndrome (INS) early.MethodsTo build a prediction model for SRNS, we collected 91 subjects; 57 of them had steroid-sensitive nephrotic syndrome, and the others had SRNS. For each subject, 87 clinical variables were measured. In general, only a small part of these variables is informative to SRNS. Thus, we proposed a new variable selection framework including a penalized regression approach (named MLR+TLP) to select variables having a linear effect on the SRNS and a nonparametric screening method (MAC) to select variables having a nonlinear marginal (joint) effect on the SRNS. Thereafter, considering the correlation between selected clinical variables, we used a stepwise method to build our final model for predicting SRNS. In addition, a statistical testing procedure is proposed to test the overfitting of the proposed model.ResultsTwenty-six clinical variables were selected to be informative to SRNS, and an SVM model was built to predict SRNS with a leave-one-out cross-validation (LOO-CV) accuracy of 95.2% (overfitting p value<0.005). To make the model more useful, we incorporate prior medical information into the model and consider the correlation between selected variables. Then, a reduced SVM model including only eight clinical variables (erythrocyte sedimentation rate, urine occult blood, percentage of neutrophils, immunoglobulin A, cholesterol, vinculin autoantibody, aspartate aminotransferase, and prolonged prothrombin time) was built to have a LOO-CV accuracy of 92.8% (overfitting p value<0.005). The validation cohort showed that the reduced model obtained an accuracy of 94.0% (overfitting p value<0.005), with a sensitivity of 90.0% and a specificity of 96.7%. Notably, vinculin autoantibody is the only podocyte autoantibody included in this model. It is linearly related to steroid responsiveness. Finally, our model is freely available as a user-friendly web tool at https://datalinkx.shinyapps.io/srns/.ConclusionThe SRNS prediction model constructed in this study comprehensively and objectively evaluates the internal conditions and disease status of INS patients and will provide scientific guidance for selecting treatment methods for children with nonhereditary SRNS.
| S-EPMC9911108 | biostudies-literature
Project description:IntroductionApproximately 7,000 newborns die every day, accounting for almost half of child deaths under 5 years of age. Deciphering which neonates are at increased risk for mortality can have an important global impact. As such, integrating high computational technology (e.g., artificial intelligence [AI]) may help identify the early and potentially modifiable predictors of neonatal mortality. Therefore, the objective of this study was to collate, critically appraise, and analyze neonatal prediction studies that included AI.MethodsA literature search was performed in PubMed, Cochrane, OVID, and Google Scholar. We included studies that used AI (e.g., machine learning (ML) and deep learning) to formulate prediction models for neonatal death. We excluded small studies (n < 500 individuals) and studies using only antenatal factors to predict mortality. Two independent investigators screened all articles for inclusion. The data collection consisted of study design, number of models, features used per model, feature importance, internal and/or external validation, and calibration analysis. Our primary outcome was the average area under the receiving characteristic curve (AUC) or sensitivity and specificity for all models included in each study.ResultsOf 434 articles, 11 studies were included. The total number of participants was 1.26 M with gestational ages ranging from 22 weeks to term. Number of features ranged from 3 to 66 with timing of prediction as early as 5 min of life to a maximum of 7 days of age. The average number of models per study was 4, with neural network, random forest, and logistic regression comprising the most used models (58.3%). Five studies (45.5%) reported calibration plots and 2 (18.2%) conducted external validation. Eight studies reported results by AUC and 5 studies reported the sensitivity and specificity. The AUC varied from 58.3% to 97.0%. The mean sensitivities ranged from 63% to 80% and specificities from 78% to 99%. The best overall model was linear discriminant analysis, but it also had a high number of features (n = 17).Discussion/conclusionML models can accurately predict death in neonates. This analysis demonstrates the most commonly used predictors and metrics for AI prediction models for neonatal mortality. Future studies should focus on external validation, calibration, as well as deployment of applications that can be readily accessible to health-care providers.
| S-EPMC8887024 | biostudies-literature
Project description:Bone is the most common site of distant metastasis from malignant tumors, with the highest prevalence observed in breast and prostate cancers. Such bone metastases (BM) cause many painful skeletal-related events, such as severe bone pain, pathological fractures, spinal cord compression, and hypercalcemia, with adverse effects on life quality. Many bone-targeting agents developed based on the current understanding of BM onset's molecular mechanisms dull these adverse effects. However, only a few studies investigated potential predictors of high risk for developing BM, despite such knowledge being critical for early interventions to prevent or delay BM. This work proposes a computational network-based pipeline that incorporates a ML/DL component to predict BM development. Based on the proposed pipeline we constructed several machine learning models. The deep neural network (DNN) model exhibited the highest prediction accuracy (AUC of 92.11%) using the top 34 featured genes ranked by betweenness centrality scores. We further used an entirely separate, "external" TCGA dataset to evaluate the robustness of this DNN model and achieved sensitivity of 85%, specificity of 80%, positive predictive value of 78.10%, negative predictive value of 80%, and AUC of 85.78%. The result shows the models' way of learning allowed it to zoom in on the featured genes that provide the added benefit of the model displaying generic capabilities, that is, to predict BM for samples from different primary sites. Furthermore, existing experimental evidence provides confidence that about 50% of the 34 hub genes have BM-related functionality, which suggests that these common genetic markers provide vital insight about BM drivers. These findings may prompt the transformation of such a method into an artificial intelligence (AI) diagnostic tool and direct us towards mechanisms that underlie metastasis to bone events.
| S-EPMC8631472 | biostudies-literature
Project description:BACKGROUND:The scope of this work is to build a Machine Learning model able to predict patients risk to contract a multidrug resistant urinary tract infection (MDR UTI) after hospitalization. To achieve this goal, we used different popular Machine Learning tools. Moreover, we integrated an easy-to-use cloud platform, called DSaaS (Data Science as a Service), well suited for hospital structures, where healthcare operators might not have specific competences in using programming languages but still, they do need to analyze data as a continuous process. Moreover, DSaaS allows the validation of data analysis models based on supervised Machine Learning regression and classification algorithms. RESULTS:We used DSaaS on a real antibiotic stewardship dataset to make predictions about antibiotic resistance in the Clinical Pathology Operative Unit of the Principe di Piemonte Hospital in Senigallia, Marche, Italy. Data related to a total of 1486 hospitalized patients with nosocomial urinary tract infection (UTI). Sex, age, age class, ward and time period, were used to predict the onset of a MDR UTI. Machine Learning methods such as Catboost, Support Vector Machine and Neural Networks were utilized to build predictive models. Among the performance evaluators, already implemented in DSaaS, we used accuracy (ACC), area under receiver operating characteristic curve (AUC-ROC), area under Precision-Recall curve (AUC-PRC), F1 score, sensitivity (SEN), specificity and Matthews correlation coefficient (MCC). Catboost exhibited the best predictive results (MCC 0.909; SEN 0.904; F1 score 0.809; AUC-PRC 0.853, AUC-ROC 0.739; ACC 0.717) with the highest value in every metric. CONCLUSIONS:the predictive model built with DSaaS may serve as a useful support tool for physicians treating hospitalized patients with a high risk to acquire MDR UTIs. We obtained these results using only five easy and fast predictors accessible for each patient hospitalization. In future, DSaaS will be enriched with more features like unsupervised Machine Learning techniques, streaming data analysis, distributed calculation and big data storage and management to allow researchers to perform a complete data analysis pipeline. The DSaaS prototype is available as a demo at the following address: https://dsaas-demo.shinyapps.io/Server/.
| S-EPMC7446147 | biostudies-literature
Project description:DNA methylation modification plays a vital role in the pathophysiology of high blood pressure (BP). Herein, we applied three machine learning (ML) algorithms including deep learning (DL), support vector machine, and random forest for detecting high BP using DNA methylome data. Peripheral blood samples of 50 elderly individuals were collected three times at three visits for DNA methylome profiling. Participants who had a history of hypertension and/or current high BP measure were considered to have high BP. The whole dataset was randomly divided to conduct a nested five-group cross-validation for prediction performance. Data in each outer training set were independently normalized using a min-max scaler, reduced dimensionality using principal component analysis, then fed into three predictive algorithms. Of the three ML algorithms, DL achieved the best performance (AUPRC = 0.65, AUROC = 0.73, accuracy = 0.69, and F1-score = 0.73). To confirm the reliability of using DNA methylome as a biomarker for high BP, we constructed mixed-effects models and found that 61,694 methylation sites located in 15,523 intragenic regions and 16,754 intergenic regions were significantly associated with BP measures. Our proposed models pioneered the methodology of applying ML and DNA methylome data for early detection of high BP in clinical practices.
| S-EPMC9220060 | biostudies-literature
Project description:The aim of this observational retrospective study is to improve early risk stratification of hospitalized Covid-19 patients by predicting in-hospital mortality, transfer to intensive care unit (ICU) and mechanical ventilation from electronic health record data of the first 24 h after admission. Our machine learning model predicts in-hospital mortality (AUC = 0.918), transfer to ICU (AUC = 0.821) and the need for mechanical ventilation (AUC = 0.654) from a few laboratory data of the first 24 h after admission. Models based on dichotomous features indicating whether a laboratory value exceeds or falls below a threshold perform nearly as good as models based on numerical features. We devise completely data-driven and interpretable machine-learning models for the prediction of in-hospital mortality, transfer to ICU and mechanical ventilation for hospitalized Covid-19 patients within 24 h after admission. Numerical values of. CRP and blood sugar and dichotomous indicators for increased partial thromboplastin time (PTT) and glutamic oxaloacetic transaminase (GOT) are amongst the best predictors.
| S-EPMC9890886 | biostudies-literature
Project description:IntroductionAntimicrobial peptides (AMPs) are promising alternatives to traditional antibiotics for combating plant pathogenic bacteria in agriculture and the environment. However, identifying potent AMPs through laborious experimental assays is resource-intensive and time-consuming. To address these limitations, this study presents a bioinformatics approach utilizing machine learning models for predicting and selecting AMPs active against plant pathogenic bacteria.MethodsN-gram representations of peptide sequences with 3-letter and 9-letter reduced amino acid alphabets were used to capture the sequence patterns and motifs that contribute to the antimicrobial activity of AMPs. A 5-fold cross-validation technique was used to train the machine learning models and to evaluate their predictive accuracy and robustness.ResultsThe models were applied to predict putative AMPs encoded by intergenic regions and small open reading frames (ORFs) of the citrus genome. Approximately 7% of the 10,000-peptide dataset from the intergenic region and 7% of the 685,924-peptide dataset from the whole genome were predicted as probable AMPs. The prediction accuracy of the reported models range from 0.72 to 0.91. A subset of the predicted AMPs was selected for experimental test against Spiroplasma citri, the causative agent of citrus stubborn disease. The experimental results confirm the antimicrobial activity of the selected AMPs against the target bacterium, demonstrating the predictive capability of the machine learning models.DiscussionHydrophobic amino acid residues and positively charged amino acid residues are among the key features in predicting AMPs by the Random Forest Algorithm. Aggregation propensity appears to be correlated with the effectiveness of the AMPs. The described models would contribute to the development of effective AMP-based strategies for plant disease management in agricultural and environmental settings. To facilitate broader accessibility, our model is publicly available on the AGRAMP (Agricultural Ngrams Antimicrobial Peptides) server.
| S-EPMC10955071 | biostudies-literature
Project description:IntroductionOnline social networking data (SN) is a contextually and temporally rich data stream that has shown promise in the prediction of suicidal thought and behavior. Despite the clear advantages of this digital medium, predictive modeling of acute suicidal ideation (SI) currently remains underdeveloped. SN data, in conjunction with robust machine learning algorithms, may offer a promising way forward.MethodsWe applied an ensemble machine learning model on a previously published dataset of adolescents on Instagram with a prior history of lifetime SI (N = 52) to predict SI within the past month. Using predictors that capture language use and activity within this SN, we evaluated the performance of our out-of-sample, cross-validated model against previous efforts and leveraged a model explainer to further probe relative predictor importance and subject-level phenomenology.ResultsLinguistic and SN data predicted acute SI with an accuracy of 0.702 (sensitivity = 0.769, specificity = 0.654, AUC = 0.775). Model introspection showed a higher proportion of SN-derived predictors with substantial impact on prediction compared with linguistic predictors from structured interviews. Further analysis of subject-specific predictor importance uncovered potentially informative trends for future acute SI risk prediction.ConclusionApplication of ensemble learning methodologies to SN data for the prediction of acute SI may mitigate the complexities and modeling challenges of SI that exist within these time scales. Future work is needed on larger, more heterogeneous populations to fine-tune digital biomarkers and more robustly test external validity.
| S-EPMC8350610 | biostudies-literature