Atomistic Description on QM8
Metric: MAE (lower is better)
Metric: MAE (lower is better)
| # | Model↕ | MAE▲ | Extra Data | Paper | Date↕ | Code |
|---|---|---|---|---|---|---|
| 1 | Uni-Mol | 0.0156 | No | - | - | Code |
| 2 | ChemRL-GEM | 0.0171 | No | ChemRL-GEM: Geometry Enhanced Molecular Represen... | 2021-06-11 | - |
| 3 | D-MPNN | 0.019 | No | Analyzing Learned Molecular Representations for ... | 2019-04-02 | Code |
| 4 | PretrainGNN | 0.02 | No | Strategies for Pre-training Graph Neural Networks | 2019-05-29 | Code |
| 5 | N-GramXGB | 0.0215 | No | N-Gram Graph: Simple Unsupervised Representation... | 2018-06-24 | Code |
| 6 | GROVER (base) | 0.0218 | No | Self-Supervised Graph Transformer on Large-Scale... | 2020-06-18 | Code |
| 7 | GROVER (large) | 0.0224 | No | Self-Supervised Graph Transformer on Large-Scale... | 2020-06-18 | Code |
| 8 | N-GramRF | 0.0236 | No | N-Gram Graph: Simple Unsupervised Representation... | 2018-06-24 | Code |