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ResearchFormerly WizWand

logP Optimization on ZINC-250k

25.26logPOurs (GA/BGNN)
5.29210.47615.6620.844Dec 19, 2025
Updated 8mo ago

Evaluation results

MethodLinks
Ours (GA/BGNN)Run=1, Generator=GA, Surrogate=BGNN2025.1225.26
Ours (GA/BGNN)Run=5, Generator=GA, Surrogate=BGNN2025.1224.82
Ours (GA/BGNN)Run=2, Generator=GA, Surrogate=BGNN2025.1224.09
Ours (GA/BGNN)Run=4, Generator=GA, Surrogate=BGNN2025.1219.92
Ours (GA/BGNN)Run=3, Generator=GA, Surrogate=BGNN2025.1216.32
JANUSRun=12025.1216.14
JANUSRun=42025.1215.96
JANUSRun=22025.1215.78
JANUSRun=52025.1215.6
JANUSRun=32025.1215.41
Graph-GARun=32025.1215.3
Graph-GARun=22025.1215.1
Graph-GARun=42025.1215.05
Graph-GARun=12025.1214.66
Graph-GARun=52025.1214.54
Ours (VAE/GP)Run=2, Generator=VAE, Surrogate=GP2025.127.64
Ours (VAE/GP)Run=3, Generator=VAE, Surrogate=GP2025.127.59
Ours (VAE/GP)Run=5, Generator=VAE, Surrogate=GP2025.127.5
Ours (VAE/GP)Run=4, Generator=VAE, Surrogate=GP2025.127.24
Ours (VAE/GP)Run=1, Generator=VAE, Surrogate=GP2025.127.21
MolDQNRun=42025.126.96
MolDQNRun=12025.126.68
MolDQNRun=32025.126.53
VAE+BORun=32025.126.49
VAE+BORun=52025.126.44
MolDQNRun=52025.126.37
VAE+BORun=42025.126.3
VAE+BORun=12025.126.21
VAE+BORun=22025.126.15
MolDQNRun=22025.126.06