Metric: RMSE (lower is better)
| # | Model↕ | RMSE▲ | Extra Data | Paper | Date↕ | Code |
|---|---|---|---|---|---|---|
| 1 | MPNN | 0.58 | No | MoleculeNet: A Benchmark for Molecular Machine L... | 2017-03-02 | Code |
| 2 | SMA | 0.623 | No | Self-Guided Masked Autoencoders for Domain-Agnos... | 2024-02-22 | Code |
| 3 | Uni-Mol | 0.788 | Yes | - | - | Code |
| 4 | ChemRL-GEM | 0.798 | Yes | ChemRL-GEM: Geometry Enhanced Molecular Represen... | 2021-06-11 | - |
| 5 | SPMM | 0.81 | No | Bidirectional Generation of Structure and Proper... | 2022-11-19 | Code |
| 6 | ChemBFN | 0.884 | No | A Bayesian Flow Network Framework for Chemistry ... | 2024-07-28 | Code |
| 7 | ChemBERTa-2 (MTR-77M) | 0.889 | No | ChemBERTa-2: Towards Chemical Foundation Models | 2022-09-05 | Code |
| 8 | XGBoost | 0.99 | No | MoleculeNet: A Benchmark for Molecular Machine L... | 2017-03-02 | Code |
| 9 | D-MPNN | 1.05 | Yes | Analyzing Learned Molecular Representations for ... | 2019-04-02 | Code |