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Spearman’s correlation coefficient between benchmark metrics for results using LSTM, Transformer Small and Transformer Regular on the QM9 dataset.
| Validity | Uniqueness | Novelty | KL Div | Fréchet Dist | |
|---|---|---|---|---|---|
| Validity | 1.00 | 0.03 | −0.99 | 0.98 | 0.98 |
| Uniqueness | 0.03 | 1.00 | 0.00 | 0.03 | 0.03 |
| Novelty | −0.99 | 0.00 | 1.00 | −0.99 | −0.99 |
| KL Div | 0.98 | 0.03 | −0.99 | 1.00 | 1.00 |
| Fréchet Dist | 0.98 | 0.03 | −0.99 | 1.00 | 1.00 |
