Machine Learning Methodologies Applied to Magnetocaloric Perovskites Discovery.

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Tác giả: Jader R Barbosa, Luis E Castro-Anaya, Sergio Yesid Gómez González, Jaime A Lozano, Eduardo Marese, Guilherme F Peixer

Ngôn ngữ: eng

Ký hiệu phân loại: 828.9929 English miscellaneous writings

Thông tin xuất bản: United States : Journal of chemical information and modeling , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 642488

Traditionally, designing novel materials involves exploring new compositions guided by insights from previous work, relying on a trial-and-error approach, where continuous synthesis and characterization proceed until the properties meet the improvements. This method is inefficient due to the challenges of exploring vast chemical spaces. In this study, a machine-learning-based methodology is developed to assist the design from available data in the literature, allowing us to test in silico more than 1.2 million compositions. Two databases with 1227 inputs were created from published studies. Four machine learning (ML) models were trained over the feature sets using 517 compositional features (generated from 58 atomic properties) to predict magnetocaloric properties of perovskites: Curie temperature (
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