We present a novel approach for the prediction of crystal material properties that is distinct from the computationally complex and expensive density functional theory(DFT)-based calculations.Instead,we utilize an att...We present a novel approach for the prediction of crystal material properties that is distinct from the computationally complex and expensive density functional theory(DFT)-based calculations.Instead,we utilize an attention-based graph neural network that yields high-accuracy predictions.Our approach employs two attention mechanisms that allow for message passing on the crystal graphs,which in turn enable the model to selectively attend to pertinent atoms and their local environments,thereby improving performance.We conduct comprehensive experiments to validate our approach,which demonstrates that our method surpasses existing methods in terms of predictive accuracy.Our results suggest that deep learning,particularly attention-based networks,holds significant promise for predicting crystal material properties,with implications for material discovery and the refined intelligent systems.展开更多
基金the National Natural Science Foundation of China(Grant Nos.61972016 and 62032016)the Beijing Nova Program(Grant No.20220484106)。
文摘We present a novel approach for the prediction of crystal material properties that is distinct from the computationally complex and expensive density functional theory(DFT)-based calculations.Instead,we utilize an attention-based graph neural network that yields high-accuracy predictions.Our approach employs two attention mechanisms that allow for message passing on the crystal graphs,which in turn enable the model to selectively attend to pertinent atoms and their local environments,thereby improving performance.We conduct comprehensive experiments to validate our approach,which demonstrates that our method surpasses existing methods in terms of predictive accuracy.Our results suggest that deep learning,particularly attention-based networks,holds significant promise for predicting crystal material properties,with implications for material discovery and the refined intelligent systems.
