Table 4 The test MAE, RMSE and R2 for each model using Huang & Massa dataset as test dataset
From: Force field-inspired transformer network assisted crystal density prediction for energetic materials
Models | MAE (g/cm3) | RMSE (g/cm3) | R2 |
|---|---|---|---|
RF | 0.0620 ± 0.0004 | 0.0964 ± 0.0006 | 0.5144 ± 0.0058 |
GATv2 | 0.0515 ± 0.0024 | 0.0631 ± 0.0022 | 0.7915 ± 0.0145 |
D-MPNNs | 0.0602 ± 0.0013 | 0.0794 ± 0.0010 | 0.6704 ± 0.0085 |
FFiNet | 0.0561 ± 0.0020 | 0.0712 ± 0.0023 | 0.7346 ± 0.0172 |
FFiTrNet | 0.0489 ± 0.0012 | 0.0604 ± 0.0012 | 0.8092 ± 0.0077 |