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. 2023 Jan 19;14(8):2054–2069. doi: 10.1039/d2sc06576b

The performance comparison of the test set with and without metallic interactions given by the MetalProGNet mixture model trained on crystal poses.

R p RMSE
Test set 0.703 ± 0.010 1.285 ± 0.020
Test set without metallic interactions 0.693 ± 0.010 1.304 ± 0.030