Model for LUMO¶
- Description: This is a benchmark to evaluate how accurately an AI model can predict the lowest unoccupied molecular orbital (LUMO) using the QM9 dataset. The dataset contains the structures and properties of molecules. Here we use mean absolute error (MAE) to compare models with respect to DFT accuracy. External links: https://www.nature.com/articles/sdata201422
Reference(s): https://doi.org/10.1038/sdata.2014.22, https://www.nature.com/articles/s41524-021-00650-1
Model benchmarks
| Model name | Dataset | MAE | Team name | Dataset size | Date submitted | Notes |
|---|---|---|---|---|---|---|
| alignn_model | qm9_std_jctc | 0.0175 | ALIGNN | 130829 | 01-14-2023 | CSV, JSON, run.sh, Info |