Table 4 Phase model summary

From: Machine learning assisted prediction of organic salt structure properties

Added CSP set

Extension

Fitting mAP

Testing mAP

Base Model

None

0.77

0.61

1,3,5-triazine HBr

A

0.74

0.41

1,2,3-triazine HCl

A

0.74

0.44

1,2,4-triazine HCl

A

0.77

0.40

Pyridine HCl

B

0.65

0.30

Thiophene HCl

C

0.66

0.48

Piperidine HCl

C

0.58

0.22

  1. Performance of phase model with 10,000 structures from an extension CSP run added to the fitting set. Each metric only measures the performance of the model on structures from the extension CSP run. The “Base Model” row lists the results for the models described in Subsection III B for baseline comparison.
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