Data from #TrainingSet.txt
Representation of molecular structure by 
* SMILES

Correlation coefficients for the Active TRAINING SET
 Threshold:Probe  1: Average  :Dispersion
         3:  0.7843:    0.7843:    0.0000

The preferable number of epochs of the Monte Carlo optimization for the active TRAINING SET
 Threshold:Probe  1: Average  :Dispersion
         3:      16:     16.00:      0.00

Correlation coefficients for the passive Training SET
 Threshold:Probe  1: Average  :Dispersion
         3:  0.9646:    0.9646:    0.0000

The preferable number of epochs of the Monte Carlo optimization for the passive training SET
 Threshold:Probe  1: Average  :Dispersion
         3:      16:     16.00:      0.00


Preferable threshold T*=3  Preferable average number of epochs   N*= 16.0   Average R2 for calibration set =   0.9646

Root-mean-square error for the active TRAINING SET
 Threshold:Probe  1: Average  :Dispersion
         3:  0.8645:    0.8645:    0.0000

The preferable number of epochs of the Monte Carlo optimization for the active TRAINING SET
 Threshold:Probe  1: Average  :Dispersion
         3:      16:     16.00:      0.00

Root-mean-square error for the passive training SET
 Threshold:Probe  1: Average  :Dispersion
         3:  0.2951:    0.2951:    0.0000

The preferable number of epochs of the Monte Carlo optimization for the passive training SET
 Threshold:Probe  1: Average  :Dispersion
         3:      16:     16.00:      0.00

Preferable threshold T*=3  Preferable average number of epochs   N*= 16.0   Average RMSE for calibration set =   0.2951

IMPORTANT:
Ideal result if the preferable threshold is the same for correlation
coefficient of the calibration set and for root-mean-square error of the calibration set.
If they are different, the threshold that gives the best correlation coefficient
should be choice.
