Table 1 Study on the performances of MMFRLUnimodality
From: Multimodal fusion with relational learning for molecular property prediction
Data Set | BBBP | Bace | Sider | Clintox | HIV | MUV | Tox21 | ToxCast | ESOL | FreeSolv | Lipo |
|---|---|---|---|---|---|---|---|---|---|---|---|
SMILES | 92.9 ± 1.5 | 90.9 ± 3.3 | 64.9 ± 0.3 | 78.2 ± 1.9 | 83.3 ± 1.1 | 80.1 ± 2.5 | 85.7 ± 1.2 | 70.5 ± 2.5 | 0.811 ± 0.109 | 1.623 ± 0.168 | 0.539 ± 0.017 |
NMRspectrum | 91.0 ± 2.0 | 93.2 ± 2.7 | 68.1 ± 1.5 | 87.7 ± 6.5 | 80.9 ± 1.7 | 80.9 ± 5.0 | 85.1 ± 0.4 | 71.1 ± 0.8 | 0.844 ± 0.123 | 2.417 ± 0.495 | 0.609 ± 0.031 |
Image | 93.1 ± 2.4 | 92.9 ± 1.8 | 65.3 ± 1.5 | 86.2 ± 6.5 | 82.3 ± 0.6 | 78.7 ± 1.7 | 86.0 ± 1.0 | 71.0 ± 1.6 | 0.761 ± 0.068 | 1.648 ± 0.045 | 0.537 ± 0.005 |
Fingerprint | 92.9 ± 2.3 | 91.7 ± 3.6 | 65.6 ± 0.7 | 87.5 ± 6.0 | 81.2 ± 2.5 | 82.9 ± 3.1 | 85.3 ± 1.3 | 70.0 ± 1.4 | 0.808 ± 0.071 | 1.437 ± 0.134 | 0.565 ± 0.017 |
NMRPeak | 93.4 ± 2.7 | 89.3 ± 1.7 | 62.8 ± 2.1 | 86.1 ± 5.4 | 82.1 ± 0.4 | 75.4 ± 5.2 | 84.9 ± 1.0 | 70.6 ± 0.8 | 0.924 ± 0.083 | 1.707 ± 0.126 | 0.587 ± 0.021 |
Average | 92.8 ± 1.9 | 91.4 ± 2.7 | 65.3 ± 2.0 | 85.0 ± 5.7 | 81.8 ± 2.2 | 79.4 ± 4.0 | 85.4 ± 0.9 | 70.6 ± 1.3 | 0.830 ± 0.094 | 1.766 ± 0.394 | 0.586 ± 0.048 |
Max | 93.4 ± 2.7 | 93.2 ± 2.7 | 68.1 ± 1.5 | 87.7 ± 6.5 | 83.3 ± 1.1 | 82.9 ± 3.1 | 86.0 ± 1.0 | 71.1 ± 0.8 | 0.761 ± 0.068 | 1.437 ± 0.134 | 0.537 ± 0.005 |
No Pre-training | 91.9 ± 3.0 | 85.2 ± 0.6 | 57.0 ± 0.7 | 90.6 ± 0.6 | 77.1 ± 0.5 | 78.6 ± 1.4 | 75.9 ± 0.7 | 63.7 ± 0.2 | 1.050 ± 0.008 | 2.082 ± 0.082 | 0.683 ± 0.016 |
