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. Author manuscript; available in PMC: 2023 Apr 25.
Published in final edited form as: J Chem Inf Model. 2022 Apr 14;62(8):1840–1848. doi: 10.1021/acs.jcim.2c00260

Figure 6.

Figure 6.

The ablation studies on the selections of atomic featurization methods (2D vs A3D), GNN modules (PNAConv vs DMPNN) and training strategies (TS vs FT). Starting from 2D-DMPNN-TS (baseline), we first changed one of the three factors (that said, atomic featurization methods, GNN modules and training strategies) and kept the other two factors constant. Then we changed two of the three factors and kept the left one constant. Lastly, we changed all the three factors. The dash cyan line shows the Baseline model’s RMSE.