Model for bandgap¶
- Description: This is a benchmark to evaluate how accurately an AI model can predict the bandgap using the QMOF dataset. The dataset contains different types of metal organic frameworks. Here we use mean absolute error (MAE) to compare models with respect to DFT accuracy. External links: https://github.com/Andrew-S-Rosen/QMOF
Reference(s): https://www.nature.com/articles/s41524-023-01012-9;https://hackingmaterials.lbl.gov/matminer, https://doi.org/10.1016/j.matt.2021.02.015, https://www.nature.com/articles/s41524-021-00650-1
Model benchmarks
| Model name | Dataset | ACC | Team name | Dataset size | Date submitted | Notes |
|---|---|---|---|---|---|---|
| alignn_model | qmof | 0.2019 | ALIGNN | 20424 | 01-14-2023 | CSV, JSON, run.sh, Info |
| matminer_xgboost | qmof | 0.3421 | UofT | 20424 | 05-22-2023 | CSV, JSON, run.sh, Info |
| matminer_rf | qmof | 0.3618 | UofT | 20424 | 05-22-2023 | CSV, JSON, run.sh, Info |