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Bayesian Optimization for Hyperparameters in ABT-MPNN
| Hyperparameters | Values |
|---|---|
| Message-passing iteration (T) | 2, 3, 4, 5, 6 |
| Inter-atomic feature scaler (λ) | [0, 0.5] (Interval: 0.05) |
| Hidden dimension (d) | [300, 2400] (Interval: 100) |
| Dropout probability (p) | [0, 0.4] (Interval: 0.05) |
