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Model for HOMOΒΆ

  • Description: This is a benchmark to evaluate how accurately an AI model can predict the highest occupied molecular orbital (HOMO) using the QM9 dataset. The dataset contains the structures and properties of molecules. Here we use mean absolute error (MAE) to compare models with respect to DFT accuracy. External links: https://www.nature.com/articles/sdata201422
alignn_model00.0050.010.015
AI-SinglePropertyPrediction-HOMO-qm9_std_jctc-test-maeMAE (HOMO)


Reference(s): https://doi.org/10.1038/sdata.2014.22, https://www.nature.com/articles/s41524-021-00650-1

Model benchmarks

Model nameDataset MAE Team name Dataset size Date submitted Notes
alignn_modelqm9_std_jctc0.0187ALIGNN13082901-14-2023CSV, JSON, run.sh, Info