PCQM4M
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Quantum Chemical Prediction | PCQM4M v2 (val) | MAE0.0603 | 98 | |
| Graph Alignment | PCQM4M v2 (test) | Test Accuracy91.7 | 48 | |
| Graph property prediction | PCQM4M-LSC (val) | MAE0.1224 | 48 | |
| Quantum Chemical Prediction | PCQM4M v2 (test-dev) | MAE0.0705 | 31 | |
| Graph property regression | PCQM4M (val) | MAE0.1151 | 19 | |
| Graph regression | PCQM4M v2 (val) | MAE0.0792 | 13 | |
| Regression | PCQM4M v2 | MAE0.108 | 11 | |
| Graph Regression | OGB-LSC PCQM4M v2 (test-dev) | MAE0.0872 | 11 | |
| Molecular Property Prediction | PCQM4M V2 | MAE0.0235 | 10 | |
| Graph property regression | PCQM4M v2 (test-dev) | MAE0.0821 | 9 | |
| Graph regression | PCQM4M v2 (test) | MAE0.0804 | 8 | |
| Graph Regression | PCQM4M v2 (train) | MAE0.0249 | 5 | |
| Graph Perception | PCQM4M | MAE0.123 | 4 | |
| Graph Alignment | PCQM4M v2 (val) | Mean Accuracy64 | 3 | |
| Graph Generation | PCQM4M v2 | Memorization0 | 3 | |
| Graph Generation | PCQM4M v2 (Tail) | Tail Missing6.9 | 2 | |
| Molecule Graph Generation Evaluation | PCQM4M Tail stratum reference subsamples v2 (train) | Missing Metric Value6.94 | 2 | |
| Molecule Graph Generation Evaluation | PCQM4M Torso stratum reference subsamples v2 (train) | Missing Value Metric0.0045 | 2 | |
| Molecule Graph Generation Evaluation | PCQM4M Head stratum reference subsamples v2 (train) | Missing Metric Value0.465 | 2 | |
| Graph Regression | PCQM4M (train) | MAE0.0312 | 2 | |
| Graph Property Prediction | PCQM4M v2 | Time/Epoch (s)465 | 1 |
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