Search for ABO3 Type Ferroelectric Perovskites with Targeted Multi-Properties by Machine Learning Strategies was written by Xu, Pengcheng;Chang, Dongping;Lu, Tian;Li, Long;Li, Minjie;Lu, Wencong. And the article was included in Journal of Chemical Information and Modeling in 2022.Category: piperidines This article mentions the following:
Ferroelec. perovskites are one of the most promising functional materials due to the pyroelec. and piezoelec. effect. In the practical applications of ferroelec. perovskites, it is often necessary to meet the requirements of multiple properties. In this work, a multiproperties machine learning strategy was proposed to accelerate the discovery and design of new ferroelec. ABO3-type perovskites. First, a classification model was constructed with data collected from publications to distinguish ferroelec. and nonferroelec. perovskites. The classification accuracies of LOOCV and the test set are 87.29% and 86.21%, resp. Then, two machine learning strategies, Machine-Learning Workflow and SISSO, were used to construct the regression models to predict the sp. surface area (SSA), band gap (Eg), Curie temperature (Tc), and dielec. loss (tan 未) of ABO3-type perovskites. The correlation coefficients of LOOCV in the optimal models for SSA, Eg, and Tc are 0.935, 0.891, and 0.971, resp., while the correlation coefficient of the predicted and exptl. values of the SISSO model for tan 未 prediction could reach 0.913. On the basis of the models, 20 ABO3 ferroelec. perovskites with three different application prospects were screened out with the required properties, which could be explained by the patterns between the important descriptors and the properties by using SHAP. Furthermore, the constructed models were developed into web servers for the researchers to accelerate the rational design and discovery of ABO3 ferroelec. perovskites with desired multiple properties. In the experiment, the researchers used many compounds, for example, 4-Oxo-tempo (cas: 2896-70-0Category: piperidines).
4-Oxo-tempo (cas: 2896-70-0) belongs to piperidine derivatives. Piperidine has a role as a reagent, a protic solvent, a base, a catalyst, a plant metabolite, a human metabolite and a non-polar solvent. Piperidine derivatives are being utilized in different ways as anticancer, antiviral, antimalarial, antimicrobial, antifungal, antihypertension, analgesic, anti-inflammatory, anti-Alzheimer, antipsychotic and/or anticoagulant agents.Category: piperidines
Referemce:
Piperidine – Wikipedia,
Piperidine | C5H11N – PubChem