Lead Optimization in Protein Folding on PDB date-split (449 targets)
8.45RMSD (Base)Baseline One-shot (150M)
Evaluation results
| Method | Links | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Baseline One-shot (150M)Backbone=DPLM-2, Parameters=150M2025.09 | 8.45 | — | — | 0.591 | — | — | 0.384 | — | — | |
| Random (MCTS-0)Configuration=MCTS-02025.09 | 8.45 | 8.07 | 0.37 | 0.591 | 0.705 | 0.114 | 0.384 | 0.419 | 0.035 | |
| Single-Expert (150M)Parameters=150M2025.09 | 8.45 | 7.55 | 0.9 | 0.591 | 0.705 | 0.114 | 0.384 | 0.439 | 0.055 | |
| Single-Expert (650M)Parameters=650M2025.09 | 8.45 | 6.84 | 1.66 | 0.591 | 0.705 | 0.114 | 0.384 | 0.464 | 0.081 | |
| Single-Expert (3B)Parameters=3B2025.09 | 8.45 | 7.27 | 1.24 | 0.591 | 0.706 | 0.114 | 0.384 | 0.45 | 0.067 | |
| SamplingMode=Sampling2025.09 | 8.45 | 7.63 | 0.82 | 0.591 | 0.703 | 0.11 | 0.384 | 0.435 | 0.05 | |
| MCTD-UCTConfiguration=UCT-variant2025.09 | 8.45 | 6.73 | 1.68 | 0.591 | 0.711 | 0.117 | 0.384 | 0.471 | 0.085 | |
| MCTD-MEConfiguration=Multi-Expert2025.09 | 8.45 | 6.47 | 1.97 | 0.591 | 0.72 | 0.129 | 0.384 | 0.471 | 0.084 |