Table 4. Change in the Test Set Performance as the Low Solubility Molecules are Filtered out of the Data Set^a.

	MDM				GNN
log S thresh	R2	RMSE	Spearman	MAE	R2	RMSE	Spearman	MAE
–10	0.7654	1.0604	0.8763	0.6975	0.7627	1.0663	0.8740	0.7333
–7	0.7461	0.9580	0.8644	0.6351	0.7289	0.9899	0.8576	0.6846
–5	0.7093	0.8423	0.8343	0.5790	0.6910	0.8684	0.8244	0.6153
–4	0.6817	0.7597	0.8106	0.5447	0.6620	0.7828	0.7955	0.5759
–2	0.5206	0.6134	0.6850	0.4564	0.5101	0.6201	0.6572	0.4707

^aResults given in each row were obtained using molecules with log S > “log S thresh”.