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Performance on the test set of Frag20-Aqsol-100K by different GNN modules and DNN under A3D and 2D featurization methods. A3DQM and A3DMM are the A3D features that are calculated from DFT-optimized geometries and MMFF-optimized geometries, respectively. The value in red atop each bar are the mean RMSE on the test set by 5 runs with random weights initialization.
