Table 1.

Training and validation set sizes for the different benchmarks

Model	Training set size	Validation set size
GDB-13 1M	1,000,000	10,000
GDB-13 10K	10,000	1000
GDB-13 1K	1000	1000
ChEMBL	1,483,943	78,102

Notice that depending on the expected size of the target chemical space and the total amount of molecules, different ratios have been used