Binary Classification on MoleculeNet ClinTox DeepChem (test)
95.6ROC AUCDMP_TF+GNN
Evaluation Results
| Method | Links | |
|---|---|---|
| DMP_TF+GNN2021.06 | 95.6 | |
| DMP_TF (100M)2021.06 | 95.5 | |
| DMP_TF2021.06 | 95 | |
| DMP_GNN (100M)2021.06 | 94.7 | |
| DMP_GNN2021.06 | 94.2 | |
| TF (MLM) + GNN (MLM)2021.06 | 94 | |
| DMP_TF w/o MLM2021.06 | 93.8 | |
| MolCLR2021.06 | 93.2 | |
| TF (MLM)2021.06 | 92.9 | |
| GNN (x2)2021.06 | 92.8 | |
| GNN (MLM)2021.06 | 92.3 | |
| TF (x2)2021.06 | 92 | |
| GCNEvaluation Protocol=Fine-tuned2022.09 | 90.7 | |
| D-MPNNEvaluation Protocol=Fine-tuned2022.09 | 90.6 | |
| D-MPNN2021.06 | 90.5 | |
| Hu et al.2021.06 | 78.9 | |
| RFEvaluation Protocol=Fine-tuned2022.09 | 78.29 | |
| ChemBERTa-1Evaluation Protocol=Fine-tuned2022.09 | 73.3 | |
| RF2021.06 | 71.3 | |
| SVM2021.06 | 66.9 | |
| MGCN2021.06 | 63.4 | |
| ChemBERTa-2Pre-training Task=MTR, Pre-training Dataset Size=10M, Evaluation Protocol=Fine-tuned2022.09 | 60.1 | |
| ChemBERTa-2Pre-training Task=MTR, Pre-training Dataset Size=77M, Evaluation Protocol=Fine-tuned2022.09 | 56.3 | |
| ChemBERTa-2Pre-training Task=MTR, Pre-training Dataset Size=5M, Evaluation Protocol=Fine-tuned2022.09 | 55.2 | |
| ChemBERTa-2Pre-training Task=MLM, Pre-training Dataset Size=10M, Evaluation Protocol=Fine-tuned2022.09 | 34.9 | |
| ChemBERTa-2Pre-training Task=MLM, Pre-training Dataset Size=5M, Evaluation Protocol=Fine-tuned2022.09 | 34.1 | |
| ChemBERTa-2Pre-training Task=MLM, Pre-training Dataset Size=77M, Evaluation Protocol=Fine-tuned2022.09 | 23.9 |