GPCR Conformational Ensemble Generation on GPCR MD ensembles
2.2Pairwise RMSDRigidSSL-Perturb
Evaluation Results
| Method | Links | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| RigidSSL-PerturbPre-training strategy=RigidSSL-Perturb2026.03 | 2.2 | 1.08 | 17.9 | 17.83 | 1.44 | 3.1 | 17.53 | 5.97 | 0.33 | 0.42 | 0 | |
| GeoSSL-InfoNCEPre-training strategy=GeoSSL-InfoNCE2026.03 | 2.31 | 1.22 | 17.79 | 17.75 | 1.42 | 3.16 | 17.55 | 4.48 | 0.36 | 0.58 | 0 | |
| GeoSSL-EBM-NCEPre-training strategy=GeoSSL-EBM-NCE2026.03 | 2.32 | 1.19 | 18.46 | 18.31 | 1.5 | 2.97 | 17.9 | 1.49 | 0.35 | 0.71 | 0 | |
| UnpretrainedPre-training strategy=Unpretrained2026.03 | 2.37 | 1.3 | 18.36 | 18.26 | 1.45 | 3.15 | 18.03 | 0 | 0.33 | 0.67 | 0.01 | |
| GeoSSL-RRPre-training strategy=GeoSSL-RR2026.03 | 2.48 | 1.17 | 17.83 | 17.76 | 1.52 | 3.14 | 17.67 | 4.48 | 0.36 | 0.58 | 0.02 | |
| RigidSSL-MDPre-training strategy=RigidSSL-MD2026.03 | 2.66 | 1.28 | 18.1 | 18.05 | 1.6 | 3.22 | 17.84 | 5.97 | 0.43 | 0.71 | 0.03 |