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. 2023 Mar 15;8(12):10875–10887. doi: 10.1021/acsomega.2c07176

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 × 105
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