Table 3. Convergence and Evaluation Results.
epoch | 780 |
average likelihood per molecule in validation | 26.04 |
average likelihood per molecule in training | 1.85 |
average likelihood per molecule in generation | 0.32 |
UC-JSD | –0.02 |
learning rate | 9.90 × 10–5 |
average train loss | 0.41 |
average valid loss | 4.05 |
PV (0-1) | 1.00 |
PVPT (0-1) | 1.00 |
PPT (0-1) | 1.00 |
run time/s | 129228.44 |
νav | 8.35 |
εav | 1.96 |
PU (0-1) | 0.95 |