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. 2024 Apr 24;15(21):7908–7925. doi: 10.1039/d3sc05281h

Performance benchmark for materials interpolation.

Model # Of valid mols (# of unique mols) # Of all target-hitting mols w/o MW & DRD2 (# of unique mols.) # Of all target-hitting mols (# of unique mols) # Of each target-hitting mols
log P TPSA QED HBA HBD MW DRD2
cRNN24 8475 (8475) 3774 (3774) 2948 (2948) 6263 6459 6653 7627 8077 6897 7796
GCT23 8715 (8715) 3480 (3436) 2321 (2290) 6289 6916 6693 7013 8200 5890 8114