Table 3.
NN topology | Training cycles | r2 (rmsd) | q2(loormsd) | Test r2(rmsd) |
---|---|---|---|---|
NN8-4-1 | 300000 | 0.92(0.232) | 0.79(0.372) | 0.82(0.464) |
NN9-4-1 | 170000 | 0.90(0.253) | 0.80(0.359) | 0.88(0.365) |
NN10-3-1 | 200000 | 0.90(0.229) | 0.82(0.344) | 0.88(0.372) |
NN11-3-1 | 200000 | 0.91(0.225) | 0.82(0.316) | 0.93(0.282) |
NN12-3-1 | 180000 | 0.92(0.232) | 0.79(0.368) | 0.92(0.309) |
r2: Pearson correlation coefficient, q2: LOO cross-validated correlation coefficient, rmsd: root-mean-square deviation, loormsd: LOO root-mean-square deviation, Training cycles: the number of cycles that training was performed.