Molecular Force Prediction on Aspirin (val)
0.991Self Correlation (r)Cubic SPN
Evaluation results
| Method | Links | |||
|---|---|---|---|---|
| Cubic SPNArchitecture=PaiNN (Lb = 1), l_inj (injection degree)=2, Readout degree (dr)=3, n (SPN seeds)=52026.05 | 0.991 | — | 130.3 | |
| Cubic SPNArchitecture=EquiformerV2, Backbone (L)=L=3, l_inj (injection degree)=6, Readout degree (dr)=3, n (SPN seeds)=52026.05 | 0.823 | — | 242 | |
| Cubic SPNArchitecture=MACE (ν = 2), Backbone (L)=L=2, l_inj (injection degree)=6, Readout degree (dr)=3, n (SPN seeds)=52026.05 | 0.405 | — | 2.37 | |
| Cubic SPNArchitecture=NequIP, Backbone (L)=L=4, l_inj (injection degree)=5, Readout degree (dr)=3, n (SPN seeds)=52026.05 | 0.029 | 0.292 | 0.16 | |
| Cubic SPNArchitecture=NequIP, Backbone (L)=L=2, l_inj (injection degree)=4, Readout degree (dr)=3, n (SPN seeds)=52026.05 | 0.028 | 0.203 | 0.14 |