Accurate machine learning models based on small dataset of energetic materials through spatial matrix featurization methods
Journal of Energy Chemistry（2021）
摘要
By convert volume/energy information atoms and bonds into matrix form, the spatial matrix descriptors greatly enhanced learning efficiency of machine learning models based on small database.
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关键词
Small database machine learning,Energetic materials screening,Spatial matrix featurization method,Crystal density,Formation enthalpy,n-Body interactions
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