The exploration of high-performance materials presents a fundamental challenge in materials science,particularly in predicting properties for materials beyond the known range of target property values(extrapolation).T...The exploration of high-performance materials presents a fundamental challenge in materials science,particularly in predicting properties for materials beyond the known range of target property values(extrapolation).This study formally investigated the interpolation-extrapolation trade-off phenomenon in the prediction capabilities of machine learning(ML)models.A new ML scheme was proposed,featuring a newly developed ML model and forward cross-validation-based hyperparameter optimization,which demonstrated superior extrapolation prediction across multiple materials datasets.Based on this ML scheme,multi-objective optimization was performed to systematically identify lightweight Mg-Zn-Al alloys with both high bulk modulus and high Debye temperature.Subsequently,the designed alloys were validated through density functional theory calculations.Furthermore,a three-category classification strategy was summarized through the dual-driven approach combining domain knowledge and data,emphasizing their synergistic potential for materials discovery.The practical framework developed in this study provides a novel research perspective for exploring high-performance materials.展开更多
基金supported by National Natural Science Foundation of China(No.51671075 and 51971086)Natural Science Foundation of Heilongjiang Province of China(No.LH2022E081).
文摘The exploration of high-performance materials presents a fundamental challenge in materials science,particularly in predicting properties for materials beyond the known range of target property values(extrapolation).This study formally investigated the interpolation-extrapolation trade-off phenomenon in the prediction capabilities of machine learning(ML)models.A new ML scheme was proposed,featuring a newly developed ML model and forward cross-validation-based hyperparameter optimization,which demonstrated superior extrapolation prediction across multiple materials datasets.Based on this ML scheme,multi-objective optimization was performed to systematically identify lightweight Mg-Zn-Al alloys with both high bulk modulus and high Debye temperature.Subsequently,the designed alloys were validated through density functional theory calculations.Furthermore,a three-category classification strategy was summarized through the dual-driven approach combining domain knowledge and data,emphasizing their synergistic potential for materials discovery.The practical framework developed in this study provides a novel research perspective for exploring high-performance materials.
