Machine learning has advanced the rapid prediction of inorganic materials properties,yet data scarcity for specific properties and capturing thermodynamic stability remains challenging.We propose a framework utilizing...Machine learning has advanced the rapid prediction of inorganic materials properties,yet data scarcity for specific properties and capturing thermodynamic stability remains challenging.We propose a framework utilizing a Graph Neural Network with composition-based and crystal structure-based architectures,combined with a transfer learning scheme.This approach accurately predicts energy-related properties(e.g.,total energy,energy above the convex hull,energy band gap)and data-scarce mechanical properties(e.g.,bulk and shear modulus).Our model incorporates four-body interactions,capturing periodicity and structural characteristics.It outperforms state-of-the-art models in 8 materials property regression tasks.Also,this model predicts local atomic environments and global structural features better than several models.Transfer learning addresses mechanical property data scarcity,while separate architecture analysis allows application to materials lacking crystal structure information.Our framework’s interpretability aids in understanding elemental contributions,enhancing material design and discovery.Continuous advancements promise further performance improvements,driving efficient and accurate materials property prediction.展开更多
基金used Stampede 2 and Ranch at the Texas Advanced Computing Center and Bridges at the Pittsburg Supercomputing Center through allocation MCB180008 from the Extreme Science and Engineering Discovery Environment(XSEDE)^(64)which was supported by National Science Foundation grant number#1548562,as well as from the Advanced Cyberinfrastructure Coordination Ecosystem:Services&Support(ACCESS)program65+2 种基金which is supported by National Science Foundation grants#2138259,#2138286,#2138307,#2137603,and#2138296A.T.acknowledges the funding support from the National Science Foundation(CMMI 2145759)the National Institutes of Health(1R56AG075690,1R01AG084715,5U01HL146188).
文摘Machine learning has advanced the rapid prediction of inorganic materials properties,yet data scarcity for specific properties and capturing thermodynamic stability remains challenging.We propose a framework utilizing a Graph Neural Network with composition-based and crystal structure-based architectures,combined with a transfer learning scheme.This approach accurately predicts energy-related properties(e.g.,total energy,energy above the convex hull,energy band gap)and data-scarce mechanical properties(e.g.,bulk and shear modulus).Our model incorporates four-body interactions,capturing periodicity and structural characteristics.It outperforms state-of-the-art models in 8 materials property regression tasks.Also,this model predicts local atomic environments and global structural features better than several models.Transfer learning addresses mechanical property data scarcity,while separate architecture analysis allows application to materials lacking crystal structure information.Our framework’s interpretability aids in understanding elemental contributions,enhancing material design and discovery.Continuous advancements promise further performance improvements,driving efficient and accurate materials property prediction.
