- Description: This is a benchmark to evaluate how accurately an AI model can predict the energy of adsorption of COOH using the Automatic graph representation algorithm (AGRA) dataset. The dataset contains different types of heterogeneous catalysts. Here we use mean absolute error (MAE) to compare models with respect to DFT accuracy. External links: https://pubs.aip.org/aip/aml/article/1/3/036103/2900763/Automatic-graph-representation-algorithm-for
Reference(s): https://doi.org/10.1063/5.0140487, https://www.nature.com/articles/s41524-021-00650-1, https://pubs.rsc.org/en/content/articlehtml/2023/dd/d2dd00096b
Model benchmarks
| Model name | Dataset |
MAE |
Team name |
Dataset size |
Date submitted |
Notes |
| alignnff_pretrained_wt0.1 | AGRA_COOH | 33.8913 | JARVIS | 280 | 01-14-2023 | CSV, JSON, run.sh, Info |
| MACE_pretrained | AGRA_COOH | 40.0268 | ALIGNN | 280 | 01-14-2023 | CSV, JSON, run.sh, Info |
| Out-AI-SinglePropertyPrediction-ead-AGRA_OH-test-mae.csv.zip | AGRA_COOH | 1.2786 | ALIGNN | 280 | 01-14-2023 | CSV, JSON, run.sh, Info |
| MATGL_pretrained | AGRA_COOH | 20.4501 | ALIGNN | 280 | 01-14-2023 | CSV, JSON, run.sh, Info |
| alignn_model | AGRA_COOH | 0.0485 | ALIGNN | 280 | 01-14-2023 | CSV, JSON, run.sh, Info |
| Out-AI-SinglePropertyPrediction-ead-tinnet_O-test-mae.csv.zip | AGRA_COOH | 3.5956 | ALIGNN | 280 | 01-14-2023 | CSV, JSON, run.sh, Info |
| Out-AI-SinglePropertyPrediction-ead-tinnet_N-test-mae.csv.zip | AGRA_COOH | 5.2822 | ALIGNN | 280 | 01-14-2023 | CSV, JSON, run.sh, Info |
| Out-AI-SinglePropertyPrediction-ead-AGRA_COOH-test-mae.csv.zip | AGRA_COOH | 0.0383 | ALIGNN | 280 | 01-14-2023 | CSV, JSON, run.sh, Info |
| Out-AI-SinglePropertyPrediction-ead-AGRA_CHO-test-mae.csv.zip | AGRA_COOH | 0.8597 | ALIGNN | 280 | 01-14-2023 | CSV, JSON, run.sh, Info |
| CHGNet_pretrained | AGRA_COOH | 43.5888 | ALIGNN | 280 | 01-14-2023 | CSV, JSON, run.sh, Info |
| Out-AI-SinglePropertyPrediction-ead-AGRA_CO-test-mae.csv.zip | AGRA_COOH | 1.1462 | ALIGNN | 280 | 01-14-2023 | CSV, JSON, run.sh, Info |
| Out-AI-SinglePropertyPrediction-ead-tinnet_OH-test-mae.csv.zip | AGRA_COOH | 1.8433 | ALIGNN | 280 | 01-14-2023 | CSV, JSON, run.sh, Info |
| Out-AI-SinglePropertyPrediction-ead-AGRA_O-test-mae.csv.zip | AGRA_COOH | 1.1165 | ALIGNN | 280 | 01-14-2023 | CSV, JSON, run.sh, Info |