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Model for AGRA COOH dataset

  • 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://pubs.rsc.org/en/content/articlehtml/2023/dd/d2dd00096b, https://doi.org/10.1063/5.0140487, https://www.nature.com/articles/s41524-021-00650-1

Model benchmarks

Model nameDataset MAE Team name Dataset size Date submitted Notes
MATGL_pretrainedAGRA_COOH20.4501ALIGNN28001-14-2023CSV, JSON, run.sh, Info
Out-AI-SinglePropertyPrediction-ead-tinnet_N-test-mae.csv.zipAGRA_COOH5.2822ALIGNN28001-14-2023CSV, JSON, run.sh, Info
Out-AI-SinglePropertyPrediction-ead-AGRA_O-test-mae.csv.zipAGRA_COOH1.1165ALIGNN28001-14-2023CSV, JSON, run.sh, Info
Out-AI-SinglePropertyPrediction-ead-AGRA_OH-test-mae.csv.zipAGRA_COOH1.2786ALIGNN28001-14-2023CSV, JSON, run.sh, Info
alignn_modelAGRA_COOH0.0485ALIGNN28001-14-2023CSV, JSON, run.sh, Info
Out-AI-SinglePropertyPrediction-ead-AGRA_CO-test-mae.csv.zipAGRA_COOH1.1462ALIGNN28001-14-2023CSV, JSON, run.sh, Info
Out-AI-SinglePropertyPrediction-ead-AGRA_COOH-test-mae.csv.zipAGRA_COOH0.0383ALIGNN28001-14-2023CSV, JSON, run.sh, Info
alignnff_pretrained_wt0.1AGRA_COOH33.8913JARVIS28001-14-2023CSV, JSON, run.sh, Info
Out-AI-SinglePropertyPrediction-ead-tinnet_O-test-mae.csv.zipAGRA_COOH3.5956ALIGNN28001-14-2023CSV, JSON, run.sh, Info
CHGNet_pretrainedAGRA_COOH43.5888ALIGNN28001-14-2023CSV, JSON, run.sh, Info
Out-AI-SinglePropertyPrediction-ead-tinnet_OH-test-mae.csv.zipAGRA_COOH1.8433ALIGNN28001-14-2023CSV, JSON, run.sh, Info
Out-AI-SinglePropertyPrediction-ead-AGRA_CHO-test-mae.csv.zipAGRA_COOH0.8597ALIGNN28001-14-2023CSV, JSON, run.sh, Info
MACE_pretrainedAGRA_COOH40.0268ALIGNN28001-14-2023CSV, JSON, run.sh, Info