Table 3.

Coefficient of determination, r², calculated for regression sets (higher values are better)

Dataset	Descriptor based methods2	SMILES based (augm = 10)a	Transformer-CNN, no augm	Transformer-CNN, augm = 10	CDDD descriptorsb
MP	0.83	0.85	0.83	0.86	0.85
BP	0.98	0.98	0.97	0.98	0.98
BCF	0.85	0.85	0.71 ± 0.02	0.85	0.81
FreeSolv	0.94	0.93	0.72 ± 0.02	0.91	0.93
LogS	0.92	0.92	0.85	0.91	0.91
Lipo	0.7	0.72	0.6	0.73	0.74
BACE	0.73	0.72	0.66	0.76	0.75
DHFR	0.62 ± 0.03	0.63 ± 0.03	0.46 ± 0.03	0.67 ± 0.03	0.61 ± 0.03
LEL	0.19 ± 0.04	0.25 ± 0.03	0.2 ± 0.03	0.27 ± 0.04	0.23 ± 0.04

We omitted the standard mean errors, which are 0.01 or less, for the reported values

^aResults from our previous study [22]. ^bBest performance calculated with CDDD descriptors obtained using autoencoder Sml2canSml from [27]