logP Optimization on ZINC-250k
25.26logPOurs (GA/BGNN)
Evaluation Results
| Method | Links | |
|---|---|---|
| Ours (GA/BGNN)Run=1, Generator=GA, Surrogate=BGNN2025.12 | 25.26 | |
| Ours (GA/BGNN)Run=5, Generator=GA, Surrogate=BGNN2025.12 | 24.82 | |
| Ours (GA/BGNN)Run=2, Generator=GA, Surrogate=BGNN2025.12 | 24.09 | |
| Ours (GA/BGNN)Run=4, Generator=GA, Surrogate=BGNN2025.12 | 19.92 | |
| Ours (GA/BGNN)Run=3, Generator=GA, Surrogate=BGNN2025.12 | 16.32 | |
| JANUSRun=12025.12 | 16.14 | |
| JANUSRun=42025.12 | 15.96 | |
| JANUSRun=22025.12 | 15.78 | |
| JANUSRun=52025.12 | 15.6 | |
| JANUSRun=32025.12 | 15.41 | |
| Graph-GARun=32025.12 | 15.3 | |
| Graph-GARun=22025.12 | 15.1 | |
| Graph-GARun=42025.12 | 15.05 | |
| Graph-GARun=12025.12 | 14.66 | |
| Graph-GARun=52025.12 | 14.54 | |
| Ours (VAE/GP)Run=2, Generator=VAE, Surrogate=GP2025.12 | 7.64 | |
| Ours (VAE/GP)Run=3, Generator=VAE, Surrogate=GP2025.12 | 7.59 | |
| Ours (VAE/GP)Run=5, Generator=VAE, Surrogate=GP2025.12 | 7.5 | |
| Ours (VAE/GP)Run=4, Generator=VAE, Surrogate=GP2025.12 | 7.24 | |
| Ours (VAE/GP)Run=1, Generator=VAE, Surrogate=GP2025.12 | 7.21 | |
| MolDQNRun=42025.12 | 6.96 | |
| MolDQNRun=12025.12 | 6.68 | |
| MolDQNRun=32025.12 | 6.53 | |
| VAE+BORun=32025.12 | 6.49 | |
| VAE+BORun=52025.12 | 6.44 | |
| MolDQNRun=52025.12 | 6.37 | |
| VAE+BORun=42025.12 | 6.3 | |
| VAE+BORun=12025.12 | 6.21 | |
| VAE+BORun=22025.12 | 6.15 | |
| MolDQNRun=22025.12 | 6.06 |