LAGNet: better electron density prediction for LCAO-based data and drug-like substances

Table 2 Ablation study of the extended DeepDFT

Ablation target	mean	std	min	50%	max
LAGNet (basic)	0.48	0.12	0.32	0.46	2.17
Branch #0 and #1, without #2	0.83	0.14	0.64	0.80	3.22
Softcut is turned on	0.58	0.13	0.39	0.55	2.90
Update-Message like in eqvDeepDFT	0.62	0.13	0.46	0.59	2.39
No messages from atom embedding	0.62	0.15	0.44	0.59	5.25

LAGNet (D=2, F=32) were trained on single conformation per molecule. NMAE(%) was computed on the conformation test split. Any modification reduces model performance

ISSN: 1758-2946