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Model for min_co2_adsp

  • Description: This is a benchmark to evaluate how accurately an AI model can predict the minimum CO2 adsorption (in mol*kg^-1) using the hMOF dataset. The dataset contains different types of hypothetical metal organic frameworks. Here we use mean absolute error (MAE) to compare models with respect to DFT accuracy. External links: https://pubs.acs.org/doi/10.1021/acs.jced.2c00583


Reference(s): https://www.nature.com/articles/s41524-021-00650-1, https://www.nature.com/articles/s41524-023-01012-9;https://hackingmaterials.lbl.gov/matminer, https://doi.org/10.1021/acs.jced.2c00583

Model benchmarks

Model nameDataset MAE Team name Dataset size Date submitted Notes
matminer_xgboosthmof0.0438UofT13765105-22-2023CSV, JSON, run.sh, Info
alignn_modelhmof0.0383ALIGNN13765101-14-2023CSV, JSON, run.sh, Info
matminer_rfhmof0.0465UofT13765105-22-2023CSV, JSON, run.sh, Info