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Model for AGRA CO dataset

  • Description: This is a benchmark to evaluate how accurately an AI model can predict the energy of adsorption of CO 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:


Model benchmarks

Model nameDataset MAE Team name Dataset size Date submitted Notes
alignn_modelAGRA_CO0.1349ALIGNN19301-14-2023CSV, JSON,, Info