Classification (the higher the better)a | |||||
---|---|---|---|---|---|
 | Johnson et al | Tox21 | Clintox | ToxCast | HIV |
RF | 0.252 \(\pm\) 0.014 | 0.818 \(\pm\) 0.005 | 0.721 \(\pm\) 0.088 | _b | 0.798 \(\pm\) 0.040 |
FFN | 0.258 \(\pm\) 0.015 | 0.837 \(\pm\) 0.010 | 0.837 \(\pm\) 0.062 | 0.738 \(\pm\) 0.009 | 0.803 \(\pm\) 0.045 |
MPNN | 0.258 \(\pm\) 0.013 | 0.859 \(\pm\) 0.011 | 0.873 \(\pm\) 0.051 | 0.752 \(\pm\) 0.010 | 0.788 \(\pm\) 0.050 |
D-MPNN | 0.281 \(\pm\) 0.028 | 0.855 \(\pm\) 0.015 | 0.895 \(\pm\) 0.037 | 0.749 \(\pm\) 0.013 | 0.788 \(\pm\) 0.039 |
Deeper GCN | 0.272 \(\pm\) 0.022 | 0.853 \(\pm\) 0.013 | 0.870 \(\pm\) 0.042 | 0.751 \(\pm\) 0.010 | 0.789 \(\pm\) 0.031 |
GEM | 0.280 \(\pm\) 0.018 | 0.864 \(\pm\) 0.010 | 0.825 \(\pm\) 0.091 | 0.757 \(\pm\) 0.013 | 0.769 \(\pm\) 0.038 |
ABT-MPNN | 0.295 \(\pm\) 0.021 | 0.857 \(\pm\) 0.010 | 0.904 \(\pm\) 0.034 | 0.760 \(\pm\) 0.013 | 0.809 \(\pm\) 0.036 |
Regression (the lower the better)a | |||||
---|---|---|---|---|---|
 | Johnson et al | ESOL | Lipophilicity | Freesolv | QM8 |
RF | 1.315 \(\pm\) 0.021 | 1.230 \(\pm\) 0.066 | 0.846 \(\pm\) 0.039 | 2.467 \(\pm\) 0.570 | 0.014 \(\pm\) 0.000 |
FFN | 1.321 \(\pm\) 0.016 | 0.614 \(\pm\) 0.109 | 0.674 \(\pm\) 0.043 | 1.275 \(\pm\) 0.352 | 0.016 \(\pm\) 0.000 |
MPNN | 1.309 \(\pm\) 0.017 | 0.575 \(\pm\) 0.086 | 0.585 \(\pm\) 0.044 | 1.042 \(\pm\) 0.220 | 0.010 \(\pm\) 0.000 |
D-MPNN | 1.307 \(\pm\) 0.024 | 0.594 \(\pm\) 0.066 | 0.558 \(\pm\) 0.044 | 0.915 \(\pm\) 0.142 | 0.010 \(\pm\) 0.000 |
Deeper GCN | 1.325 \(\pm\) 0.015 | 0.601 \(\pm\) 0.056 | 0.580 \(\pm\) 0.035 | 0.970 \(\pm\) 0.368 | 0.012 \(\pm\) 0.000 |
GEM | 1.315 \(\pm\) 0.021 | 0.632 \(\pm\) 0.062 | 0.599 \(\pm\) 0.035 | 0.962 \(\pm\) 0.257 | 0.010 \(\pm\) 0.000 |
ABT-MPNN | 1.305 \(\pm\) 0.017 | 0.566 \(\pm\) 0.075 | 0.554 \(\pm\) 0.041 | 0.902 \(\pm\) 0.157 | 0.009 \(\pm\) 0.000 |