Dataset Information

Machine learning of material properties: Predictive and interpretable multilinear models.

ABSTRACT: Machine learning models can provide fast and accurate predictions of material properties but often lack transparency. Interpretability techniques can be used with black box solutions, or alternatively, models can be created that are directly interpretable. We revisit material datasets used in several works and demonstrate that simple linear combinations of nonlinear basis functions can be created, which have comparable accuracy to the kernel and neural network approaches originally used. Linear solutions can accurately predict the bandgap and formation energy of transparent conducting oxides, the spin states for transition metal complexes, and the formation energy for elpasolite structures. We demonstrate how linear solutions can provide interpretable predictive models and highlight the new insights that can be found when a model can be directly understood from its coefficients and functional form. Furthermore, we discuss how to recognize when intrinsically interpretable solutions may be the best route to interpretability.

SUBMITTER: Allen AEA

PROVIDER: S-EPMC9075804 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature

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Machine learning of material properties: Predictive and interpretable multilinear models.

Allen Alice E A AEA Tkatchenko Alexandre A

Science advances 20220506 18

Machine learning models can provide fast and accurate predictions of material properties but often lack transparency. Interpretability techniques can be used with black box solutions, or alternatively, models can be created that are directly interpretable. We revisit material datasets used in several works and demonstrate that simple linear combinations of nonlinear basis functions can be created, which have comparable accuracy to the kernel and neural network approaches originally used. Linear ...[more]

PMID: 35522750

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Project description:ObjectiveProlonged Emergency Department (ED) wait times lead to diminished healthcare quality. Utilizing machine learning (ML) to predict patient wait times could aid in ED operational management. Our aim is to perform a comprehensive analysis of ML models for ED wait time prediction, identify key feature importance and associations with prolonged wait times, and interpret prediction model clinical relevance among ED patients.MethodsThis is a single-centered retrospective study. We included ED patients assigned an Emergency Severity Index (ESI) level of 3 at triage. Patient wait times were categorized as <30 minutes and ≥30 minutes (prolonged wait time). We employed five ML algorithms - cross-validation logistic regression (CVLR), random forest (RF), extreme gradient boosting (XGBoost), artificial neural network (ANN), and support vector machine (SVM) - for predicting patient prolonged wait times. Performance assessment utilized accuracy, recall, precision, F1 score, false positive rate (FPR), and false negative rate (FNR). Furthermore, using XGBoost as an example, model key features and partial dependency plots (PDP) of these key features were illustrated. Shapley additive explanations (SHAP) were employed to interpret model outputs. Additionally, a top key feature interaction analysis was conducted.ResultsAmong total 177,665 patients, nearly half of them (48.20%, 85,632) experienced prolonged ED wait times. Though all five ML models exhibited similar performance, minimizing FNR is associated with the most clinical relevance for wait time predictions. The top features influencing patient wait times and gaining the top ranked interactions were ED crowding condition and patient mode of arrival.ConclusionsNearly half of the patients experienced prolonged wait times in the ED. ML models demonstrated acceptable performance, particularly in minimizing FNR when predicting ED wait times. The prediction of prolonged wait times was influenced by multiple interacting factors. Proper application of ML models to clinical practice requires interpreting their predictions of prolonged wait times in the context of clinical significance.

Project description:While polymerization-induced self-assembly (PISA) has become a preferred synthetic route toward amphiphilic block copolymer self-assemblies, predicting their phase behavior from experimental design is extremely challenging, requiring time and work-intensive creation of empirical phase diagrams whenever self-assemblies of novel monomer pairs are sought for specific applications. To alleviate this burden, we develop here the first framework for a data-driven methodology for the probabilistic modeling of PISA morphologies based on a selection and suitable adaption of statistical machine learning methods. As the complexity of PISA precludes generating large volumes of training data with in silico simulations, we focus on interpretable low variance methods that can be interrogated for conformity with chemical intuition and that promise to work well with only 592 training data points which we curated from the PISA literature. We found that among the evaluated linear models, generalized additive models, and rule and tree ensembles, all but the linear models show a decent interpolation performance with around 0.2 estimated error rate and 1 bit expected cross entropy loss (surprisal) when predicting the mixture of morphologies formed from monomer pairs already encountered in the training data. When considering extrapolation to new monomer combinations, the model performance is weaker but the best model (random forest) still achieves highly nontrivial prediction performance (0.27 error rate, 1.6 bit surprisal), which renders it a good candidate to support the creation of empirical phase diagrams for new monomers and conditions. Indeed, we find in three case studies that, when used to actively learn phase diagrams, the model is able to select a smart set of experiments that lead to satisfactory phase diagrams after observing only relatively few data points (5-16) for the targeted conditions. The data set as well as all model training and evaluation codes are publicly available through the GitHub repository of the last author.

Dataset Information

Machine learning of material properties: Predictive and interpretable multilinear models.

Publications

Machine learning of material properties: Predictive and interpretable multilinear models.

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