Table 3 Efficiency comparison of FPS on single-trajectory prediction, with an accuracy of an integer
From: A multi-grained symmetric differential equation model for learning protein-ligand binding dynamics
PDB ID | 5WIJ | 4ZX0 | 3EOV | 4K6W | 1KTI | 1XP6 | 4YUR | 4G3E | 6B7F | 3B9S | Average |
|---|---|---|---|---|---|---|---|---|---|---|---|
VerletMD | 516 | 529 | 485 | 427 | 439 | 483 | 510 | 520 | 540 | 542 | 499.1 |
GNN-MD | 830 | 806 | 763 | 715 | 756 | 768 | 823 | 810 | 823 | 844 | 793.8 |
DenoisingLD | 291 | 299 | 285 | 285 | 269 | 299 | 296 | 298 | 299 | 300 | 292.1 |
NeuralMD ODE | 429 | 434 | 424 | 393 | 361 | 423 | 430 | 433 | 440 | 434 | 420.1 |
NeuralMD SDE | 440 | 407 | 411 | 396 | 368 | 424 | 434 | 429 | 441 | 429 | 417.9 |
