Metric: AUC (higher is better)
| # | Model↕ | AUC▼ | Extra Data | Paper | Date↕ | Code |
|---|---|---|---|---|---|---|
| 1 | elEmBERT-V1 | 0.961 | No | Structure to Property: Chemical Element Embeddin... | 2023-09-17 | Code |
| 2 | TrimNet + Perforated Backpropagation | 0.885 | No | Perforated Backpropagation: A Neuroscience Inspi... | 2025-01-29 | Code |
| 3 | SSVAE with multiple SMILES | 0.871 | No | All SMILES Variational Autoencoder | 2019-05-30 | - |
| 4 | Ensemble predictor | 0.862 | No | ToxicBlend: Virtual Screening of Toxic Compounds... | 2018-06-12 | - |
| 5 | TrimNet | 0.86 | No | - | - | Code |
| 6 | GraphConv + dummy super node | 0.854 | No | Learning Graph-Level Representation for Drug Dis... | 2017-09-12 | Code |
| 7 | GraphConv | 0.846 | No | Convolutional Networks on Graphs for Learning Mo... | 2015-09-30 | Code |
| 8 | SNN (SELU Network) | 0.845 | No | Self-Normalizing Neural Networks | 2017-06-08 | Code |
| 9 | ContextPred | 0.781 | No | Strategies for Pre-training Graph Neural Networks | 2019-05-29 | Code |
| 10 | GIT-Mol(G+S) | 0.759 | No | GIT-Mol: A Multi-modal Large Language Model for ... | 2023-08-14 | Code |
| 11 | RNN-DFS | 0.748 | No | Relational Pooling for Graph Representations | 2019-03-06 | Code |