Table 3 A summary of the final experimental parameters used in both classification experimental designs, in regression Leave-5%-Out internal cross validation, and in designed regression test sets.
Parameter | Classification | Regression 5%-CV | Regression Designed |
|---|---|---|---|
Training Constant (η) | 0.60 | 0.30 | 0.33 |
Momentum Coefficient (α) | 0.90 | 0.10 | 0.66 |
Convergence Threshold (RMSE) | 0.05 | 0.03 | 0.04 |
Initial Random Weight Values | [−1.6, −1.0] | [−1.6, −1.0] | [−1.2, −0.4] |
∪ [1.0, 1.6] | ∪ [1.0, 1.6] | ∪ [0.4, 1.2] | |
Maximum Number of Epochs | 5000 | 7500 | 7500 |
SMILES-NGN Hidden Nodes | 8 | 8 | 8 |
InChI-NGN Hidden Nodes | 8 | 8 | 8 |
Output Scale | (0.2, 0.8) | [0.2, 0.8] | [0.2, 0.8] |