Model for bulk_modulus_kv¶
- Description: This is a benchmark to evaluate how accurately an AI model can predict the bulk modulus (Kv) using the JARVIS-DFT (dft_3d) dataset. The dataset contains different types of chemical formula and atomic structures. Here we use mean absolute error (MAE) to compare models with respect to DFT accuracy.
Reference(s): https://doi.org/10.48550/arXiv.2305.11842, https://github.com/aimat-lab/gcnn_keras, https://doi.org/10.1103/PhysRevMaterials.2.083801, https://hackingmaterials.lbl.gov/matminer/, https://www.nature.com/articles/s41524-023-01012-9;https://hackingmaterials.lbl.gov/matminer, https://www.nature.com/articles/s41524-020-00440-1, https://www.nature.com/articles/s41524-021-00650-1
Model benchmarks
| Model name | Dataset | MAE | Team name | Dataset size | Date submitted | Notes |
|---|---|---|---|---|---|---|
| cfid | dft_3d | 14.1999 | JARVIS | 19680 | 01-14-2023 | CSV, JSON, run.sh, Info |
| cfid_chem | dft_3d | 15.5726 | JARVIS | 19680 | 01-14-2023 | CSV, JSON, run.sh, Info |
| matminer_lgbm | dft_3d | 15.4752 | Matminer | 19680 | 01-14-2023 | CSV, JSON, run.sh, Info |
| kgcnn_cgcnn | dft_3d | 11.0148 | kgcnn | 19680 | 09-26-2023 | CSV, JSON, run.sh, Info |
| kgcnn_coNGN | dft_3d | 8.7022 | kgcnn | 19680 | 05-06-2023 | CSV, JSON, run.sh, Info |
| alignn_model | dft_3d | 10.3988 | ALIGNN | 19680 | 01-14-2023 | CSV, JSON, run.sh, Info |
| matminer_xgboost | dft_3d | 12.7411 | UofT | 19680 | 05-22-2023 | CSV, JSON, run.sh, Info |
| kgcnn_megnet | dft_3d | 11.4287 | kgcnn | 19680 | 05-06-2023 | CSV, JSON, run.sh, Info |
| matminer_rf | dft_3d | 14.1108 | UofT | 19680 | 05-22-2023 | CSV, JSON, run.sh, Info |
| kgcnn_coGN | dft_3d | 8.992 | kgcnn | 19680 | 05-06-2023 | CSV, JSON, run.sh, Info |
| kgcnn_dimenetPP | dft_3d | 13.3743 | kgcnn | 19680 | 05-06-2023 | CSV, JSON, run.sh, Info |
| kgcnn_schnet | dft_3d | 10.7105 | kgcnn | 19680 | 09-26-2023 | CSV, JSON, run.sh, Info |