Table 2 Related work. See Supplementary Note 5 for details.

From: Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning

 

Reference

 
 

91

84

150

65

111

151

152

153

104

122

68

here

Finite systems

× 

× 

Periodic systems

× 

× 

× 

× 

× 

× 

Other properties

× 

× 

× 

× 

× 

Numerical HPs

× 

× 

× 

× 

× 

× 

× 

Structural HPs

× 

× 

× 

× 

× 

× 

× 

× 

× 

× 

× 

Regression HPs

× 

× 

× 

Timings

× 

× 

× 

× 

× 

× 

× 

× 

× 

  1. Finite systems: study uses datasets of finite systems, such as molecules or clusters; Periodic systems: uses datasets of periodic systems, such as crystalline materials; Other properties: evaluate properties other than energy or its derivatives; numerical/structural/regression HPs: whether numerical hyperparameters of representations, structural hyperparameters of representations, or regression hyperparameters are optimized automatically.