Table 4 Ablation studies
From: Fate-tox: fragment attention transformer for E(3)-equivariant multi-organ toxicity prediction
| Â | BBBP | SIDER | ClinTox | DILI | Skin Rxn | Carcinogens | hERG |
|---|---|---|---|---|---|---|---|
-fragment | 67.95 (2.74) | 56.82 (2.17) | 90.09 (0.80) | 83.86 (10.34) | 70.29 (2.63) | 76.31 (1.86) | 82.55 (1.52) |
-atom | 65.94 (1.47) | 57.8 (5.49) | 81.61 (5.84) | 78.06 (0.88) | 69.18 (1.69) | 80.10 (1.56) | 77.41 (1.90) |
+BRICS | 67.00 (0.26) | 61.79 (0.63) | 89.26 (0.50) | 88.68 (2.71) | 68.09 (1.16) | 77.89 (0.83) | 79.73 (1.93) |
+Murcko-Bemis | 68.44 (2.19) | 61.04 (1.26) | 89.65 (2.05) | 86.70 (1.04) | 68.75 (4.87) | 80.44 (3.71) | 82.82 (1.88) |
+Functional Group | 67.35 (1.57) | 62.41 (0.78) | 89.12 (0.77) | 86.70 (1.04) | 71.61 (3.27) | 86.64 (1.58) | 81.58 (1.74) |
-molecule transformer | 68.00 (0.58) | 60.32 (3.79) | 86.68 (1.40) | 84.25 (6.07) | 68.33(4.33) | 80.24 (1.19) | 82.31 (0.35) |
FATE-Tox\(_{\textbf{STL}}\) | 70.15 (1.44) | 63.29 (0.71) | 91.37 (1.53) | 90.53 (0.52) | 73.33 (0.61) | 84.16 (2.09) | 84.30 (0.31) |