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Predicting the chemical reactivity of organic materials using a machine-learning approach.

ABSTRACT: Stability and compatibility between chemical components are essential parameters that need to be considered in the selection of functional materials in configuring a system. In configuring devices such as batteries or solar cells, not only the functionality of individual constituting materials such as electrodes or electrolyte but also an appropriate combination of materials which do not undergo unwanted side reactions is critical in ensuring their reliable performance in long-term operation. While the universal theory that can predict the general chemical reactivity between materials is long awaited and has been the subject of studies with a rich history, traditional ways proposed to date have been mostly based on simple electronic properties of materials such as electronegativity, ionization energy, electron affinity and hardness/softness, and could be applied to only a small group of materials. Moreover, prediction has often been far from accurate and has failed to offer general implications; thus it was practically inadequate as a selection criterion from a large material database, i.e. data-driven material discovery. Herein, we propose a new model for predicting the general reactivity and chemical compatibility among a large number of organic materials, realized by a machine-learning approach. As a showcase, we demonstrate that our new implemented model successfully reproduces previous experimental results reported on side-reactions occurring in lithium-oxygen electrochemical cells. Furthermore, the mapping of chemical stability among more than 90 available electrolyte solvents and the representative redox mediators is realized by this approach, presenting an important guideline in the development of stable electrolyte/redox mediator couples for lithium-oxygen batteries.

SUBMITTER: Lee B

PROVIDER: S-EPMC8163198 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:BackgroundMedical writing styles can have an impact on the understandability of health educational resources. Amid current web-based health information research, there is a dearth of research-based evidence that demonstrates what constitutes the best practice of the development of web-based health resources on children's health promotion and education.ObjectiveUsing authoritative and highly influential web-based children's health educational resources from the Nemours Foundation, the largest not-for-profit organization promoting children's health and well-being, we aimed to develop machine learning algorithms to discriminate and predict the writing styles of health educational resources on children versus adult health promotion using a variety of health educational resources aimed at the general public.MethodsThe selection of natural language features as predicator variables of algorithms went through initial automatic feature selection using ridge classifier, support vector machine, extreme gradient boost tree, and recursive feature elimination followed by revision by education experts. We compared algorithms using the automatically selected (n=19) and linguistically enhanced (n=20) feature sets, using the initial feature set (n=115) as the baseline.ResultsUsing five-fold cross-validation, compared with the baseline (115 features), the Gaussian Naive Bayes model (20 features) achieved statistically higher mean sensitivity (P=.02; 95% CI -0.016 to 0.1929), mean specificity (P=.02; 95% CI -0.016 to 0.199), mean area under the receiver operating characteristic curve (P=.02; 95% CI -0.007 to 0.140), and mean macro F1 (P=.006; 95% CI 0.016-0.167). The statistically improved performance of the final model (20 features) is in contrast to the statistically insignificant changes between the original feature set (n=115) and the automatically selected features (n=19): mean sensitivity (P=.13; 95% CI -0.1699 to 0.0681), mean specificity (P=.10; 95% CI -0.1389 to 0.4017), mean area under the receiver operating characteristic curve (P=.008; 95% CI 0.0059-0.1126), and mean macro F1 (P=.98; 95% CI -0.0555 to 0.0548). This demonstrates the importance and effectiveness of combining automatic feature selection and expert-based linguistic revision to develop the most effective machine learning algorithms from high-dimensional data sets.ConclusionsWe developed new evaluation tools for the discrimination and prediction of writing styles of web-based health resources for children's health education and promotion among parents and caregivers of children. User-adaptive automatic assessment of web-based health content holds great promise for distant and remote health education among young readers. Our study leveraged the precision and adaptability of machine learning algorithms and insights from health linguistics to help advance this significant yet understudied area of research.

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Predicting the chemical reactivity of organic materials using a machine-learning approach.

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