Dataset Information

Machine learning unifies the modeling of materials and molecules.

ABSTRACT: Determining the stability of molecules and condensed phases is the cornerstone of atomistic modeling, underpinning our understanding of chemical and materials properties and transformations. We show that a machine-learning model, based on a local description of chemical environments and Bayesian statistical learning, provides a unified framework to predict atomic-scale properties. It captures the quantum mechanical effects governing the complex surface reconstructions of silicon, predicts the stability of different classes of molecules with chemical accuracy, and distinguishes active and inactive protein ligands with more than 99% reliability. The universality and the systematic nature of our framework provide new insight into the potential energy surface of materials and molecules.

SUBMITTER: Bartok AP

PROVIDER: S-EPMC5729016 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature

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Machine learning unifies the modeling of materials and molecules.

Bartók Albert P AP De Sandip S Poelking Carl C Bernstein Noam N Kermode James R JR Csányi Gábor G Ceriotti Michele M

Science advances 20171213 12

Determining the stability of molecules and condensed phases is the cornerstone of atomistic modeling, underpinning our understanding of chemical and materials properties and transformations. We show that a machine-learning model, based on a local description of chemical environments and Bayesian statistical learning, provides a unified framework to predict atomic-scale properties. It captures the quantum mechanical effects governing the complex surface reconstructions of silicon, predicts the st ...[more]

PMID: 29242828

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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.

Dataset Information

Machine learning unifies the modeling of materials and molecules.

Publications

Machine learning unifies the modeling of materials and molecules.

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