Metric: RMSE (lower is better)
| # | Model↕ | RMSE▲ | Extra Data | Paper | Date↕ | Code |
|---|---|---|---|---|---|---|
| 1 | Uni-Mol | 0.603 | Yes | - | - | Code |
| 2 | SMA | 0.609 | No | Self-Guided Masked Autoencoders for Domain-Agnos... | 2024-02-22 | Code |
| 3 | ChemRL-GEM | 0.66 | Yes | ChemRL-GEM: Geometry Enhanced Molecular Represen... | 2021-06-11 | - |
| 4 | D-MPNN | 0.683 | Yes | Analyzing Learned Molecular Representations for ... | 2019-04-02 | Code |
| 5 | SPMM | 0.706 | No | Bidirectional Generation of Structure and Proper... | 2022-11-19 | Code |
| 6 | PretrainGNN | 0.739 | Yes | Strategies for Pre-training Graph Neural Networks | 2019-05-29 | Code |
| 7 | ChemBFN | 0.746 | No | A Bayesian Flow Network Framework for Chemistry ... | 2024-07-28 | Code |
| 8 | ChemBERTa-2 (MTR-77M) | 0.798 | Yes | ChemBERTa-2: Towards Chemical Foundation Models | 2022-09-05 | Code |
| 9 | N-GramRF | 0.812 | Yes | N-Gram Graph: Simple Unsupervised Representation... | 2018-06-24 | Code |
| 10 | GROVER (base) | 0.817 | Yes | Self-Supervised Graph Transformer on Large-Scale... | 2020-06-18 | Code |
| 11 | GROVER (large) | 0.823 | Yes | Self-Supervised Graph Transformer on Large-Scale... | 2020-06-18 | Code |
| 12 | N-GramXGB | 2.072 | Yes | N-Gram Graph: Simple Unsupervised Representation... | 2018-06-24 | Code |