Table 1 Overall performance comparison to the state-of-the-art methods on molecular property prediction classification tasks.
From: Pharmacophoric-constrained heterogeneous graph transformer model for molecular property prediction
Classification (ROC-AUC%, higher is better↑) | ||||||
|---|---|---|---|---|---|---|
Dataset | BBBP | BACE | ClinTox | Tox21 | SIDER | HIV |
Molecules | 2039 | 1513 | 1478 | 7831 | 1427 | 41127 |
Task | 1 | 1 | 2 | 12 | 27 | 1 |
Splitting strategy | Scaffold | Scaffold | Scaffold | Scaffold | Scaffold | Scaffold |
AttentiveFP | 90.8 (5.01) | 78.4 (0.02) | 93.3 (2.04) | 80.7 (2.02) | 60.5 (6.01) | 75.7 (1.40) |
FragGAT | 92.3 (4.04) | 80.1 (0.86) | 93.9 (2.06) | 82.3 (1.62) | 63.3 (3.23) | 76.1 (0.65) |
MGSSL | 69.7 (0.91) | - | 80.7 (2.12) | 76.5 (0.31) | 61.8 (0.81) | - |
MPNN | 91.3 (4.14) | 77.9 (1.62) | 87.9 (5.25) | 80.8 (2.39) | 59.5 (3.03) | 74.1 (1.15) |
DMPNN | 91.9 (3.04) | 80.9 (0.60) | 89.7 (4.01) | 82.6 (2.32) | 63.2 (2.28) | 78.6 (1.40) |
CMPNN | 92.7 (0.23) | 82.1 (0.64) | 90.2 (1.20) | 80.6 (1.57) | 61.6 (0.31) | 77.4 (0.50) |
CoMPT | 93.8 (2.13) | 81.9 (1.26) | 93.4 (1.85) | 80.9 (1.40) | 63.4 (2.97) | 78.1 (2.60) |
GROVERbase | 93.6 (0.80) | 82.6 (0.70) | 92.5 (1.30) | 81.9 (2.00) | 65.6 (0.60) | 62.5 (0.90) |
GROVERlarge | 94.0 (1.90) | 81.0 (1.40) | 94.4 (2.10) | 83.1 (2.50) | 65.8 (2.30) | 68.2 (1.10) |
PharmHGT | 95.4 (1.15) | 86.5 (2.21) | 94.5 (0.42) | 83.9 (0.56) | 66.9 (1.63) | 80.6 (0.21) |
