From: Double-head transformer neural network for molecular property prediction
Methods | PCBA | BACE | Tox21 | SIDER |
---|---|---|---|---|
MolNet [1] | \(0.136 \pm 0.004\) | / | \(0.829 \pm 0.006\) | \(0.648 \pm 0.009\) |
RF on Morgan [19] | / | \(0.804 \pm 0.035\) | \(0.582 \pm 0.031\) | \(0.540 \pm 0.013\) |
FFN on Morgan [19] | \(0.189 \pm 0.005\) | \(0.843 \pm 0.052\) | \(0.722 \pm 0.041\) | \(0.608 \pm 0.035\) |
FFN on Morgan Counts [19] | \(0.195 \pm 0.003\) | \(0.849 \pm 0.047\) | \(0.725 \pm 0.052\) | \(0.595 \pm 0.033\) |
FFN on RDKit [19] | \(0.161 \pm 0.005\) | \(0.833 \pm 0.046\) | \(0.788 \pm 0.046\) | \(0.618 \pm 0.031\) |
DMPNN [19] | \(0.707 \pm 0.002\) | \(0.759 \pm 0.0291\) | \(0.779 \pm 0.037\) | \(0.602 \pm 0.024\) |
Ours | \({{ {0.715}}} \pm {{ {0.004}}}\) | \({{ {0.774}}} \pm {{ {0.014}}}\) | \(0.772 \pm 0.023\) | \({{ {0.661}}} \pm {{ {0.046}}}\) |