Table 2.

Comparison of optimized geometries obtained by DPA-2 model and GFN2-xTB with those obtained using reference DFT method of $\omega$B97xD. DPA-2_s.f.RDkit, DPA-2 _s.f.XTB, and DPA-2 _s.f.DFT refer to DPA-2-Drug against DFT results obtained starting with RDkit-generated, GFN2-xTB-optimized, and DFT-optimized geometries, respectively. GFN2-xTB_s.f.RDkit and GFN2-xTB_s.f.DFT indicate GFN2-xTB against DFT results obtained starting with RDkit-generated and DFT-optimized molecule conformations, respectively.

Metric (MAE)	XTBs.f.RDkit	XTB s.f.DFT	DPA-2s.f.RDkit	DPA-2s.f.XTB	DPA-2s.f.DFT
RMSD (Å)	1.25	0.81	0.86	0.57	0.25
Bond length (Å)	0.00585	0.00572	0.00117	0.00100	0.00083
Angles (°)	0.68	0.61	0.30	0.25	0.20
Torsion (°)	12.53	8.39	7.66	5.59	3.20