Abstract:Machine learning (ML) accelerates the rational design and discovery of materials, where the feature plays a critical role in the ML model training. We propose a low-cost electron probability waves (EPW) descriptor based on electronic structures, which is extracted from highsymmetry points in the Brillouin zone. In the task of distinguishing ferromagnetic or antiferromagnetic material, it achieves an accuracy (ACC) at 0.92 and an area under the receiver operating characteristic curve (AUC) at 0.83 by 10-fold cr… Show more
“…26 In contrast to traditional methods, ML does not rely on the development of any prior physical knowledge (e.g., Debye temperature or phonon dynamics properties) 27 but utilizes data to explore the physical rules, showing outstanding performances in scientic research and industrial design. [28][29][30][31][32][33][34][35][36][37][38] Stanev et al reported ML models to explore the rule of the superconducting transition temperature. 39 Xie et al applied the sure independence screening and sparsifying operator (SISSO) approach to search for mathematical formulas related to superconductivity with smaller errors.…”
A knowledge-based machine learning system predicts the superconducting critical temperature of materials. The key descriptors of the model obtained by SHAP analysis are consistent with physical cognition.
“…26 In contrast to traditional methods, ML does not rely on the development of any prior physical knowledge (e.g., Debye temperature or phonon dynamics properties) 27 but utilizes data to explore the physical rules, showing outstanding performances in scientic research and industrial design. [28][29][30][31][32][33][34][35][36][37][38] Stanev et al reported ML models to explore the rule of the superconducting transition temperature. 39 Xie et al applied the sure independence screening and sparsifying operator (SISSO) approach to search for mathematical formulas related to superconductivity with smaller errors.…”
A knowledge-based machine learning system predicts the superconducting critical temperature of materials. The key descriptors of the model obtained by SHAP analysis are consistent with physical cognition.
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